 vasp.6.2.1 16May21 (build Oct 21 2023 21:03:18) complex                        
  
 executed on             LinuxIFC date 2024.05.25  23:02:19
 running on    2 total cores
 distrk:  each k-point on    2 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    2 groups


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


 INCAR:
   PREC = accurate
   ENCUT = 600
   EDIFF = 1e-06
   EDIFFG = 1e-05
   IBRION = 2
   ISIF = 2
   ISYM = 2
   ISMEAR = 0
   SIGMA = 0.1
   LREAL = False
   NPAR = 11
   NSW = 300
   ISTART = 0
   LCHARG = False
   LPLANE = False
   LWAVE = False

 POTCAR:    PAW_PBE B 06Sep2000                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The value NPAR = 11 specified in the INCAR file was overwritten,        |
|     because it was not compatible with the 2 processes available:           |
|     NPAR = 2                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE B 06Sep2000                   
   SHA256 =  a32ced30f5ae56fd4d10b4325ff17eb3e4e38ee0f4288bc219fb012fddfa6e97 B/POTCAR              
   COPYR  = (c) Copyright 06Sep2000 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =B: s2p1                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =    71.1703 eV,    5.2309 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE B 06Sep2000                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   10.811; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    1.710; RWIGS  =    0.905    wigner-seitz radius (au A)                               
   ENMAX  =  318.614; ENMIN  =  238.960 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  535.514                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.732    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.757    radius for radial grids                                                     
   RDEPT  =    1.436    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -180.5896   2.0000                                                             
     2  0  0.50        -9.4431   2.0000                                                             
     2  1  0.50        -3.6068   1.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -9.4430752     23  1.500                                                                 
     0      0.8675899     23  1.500                                                                 
     1     -3.6067955     23  1.700                                                                 
     1      6.1086146     23  1.700                                                                 
     2     -4.0817478      7  1.700                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   SHA256 =  e053789ff3a61a86a1b75d8a110fcc91f86041011e7b0817c7c99e4e8a6349d7 N/POTCAR              
   COPYR  = (c) Copyright 08Apr2002 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  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
 
  PAW_PBE B 06Sep2000                   :
 energy of atom  1       EATOM=  -71.1703
 kinetic energy error for atom=    0.0007 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  2       EATOM= -264.5486
 kinetic energy error for atom=    0.0103 (will be added to EATOM!!)
 
 
 POSCAR:  B  N
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.125  0.125  0.125-   5 1.31   7 1.31   3 1.88   3 1.88
   2  0.125  0.625  0.625-   6 1.31   8 1.31   4 1.88   4 1.88
   3  0.625  0.125  0.625-   5 1.31   7 1.31   1 1.88   1 1.88
   4  0.625  0.625  0.125-   6 1.31   8 1.31   2 1.88   2 1.88
   5  0.375  0.375  0.875-   1 1.31   3 1.31
   6  0.375  0.875  0.375-   2 1.31   4 1.31
   7  0.875  0.375  0.375-   1 1.31   3 1.31
   8  0.875  0.875  0.875-   2 1.31   4 1.31
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     3.7587315128
 B/A-ratio  =     0.9646876846
 C/A-ratio  =     1.0128761302
 COS(beta)  =    -0.3947423781
  
  Lattice vectors:
  
 A1 = (   2.4656813600,   0.0000000000,  -2.8369839648)
 A2 = (   0.0000000000,  -3.6260020000,   0.0000000000)
 A3 = (  -3.6260020000,   0.0000000000,  -1.1603206400)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     3.8071294293
 B/A-ratio  =     0.9524241472
 C/A-ratio  =     0.4936437784
 COS(beta)  =    -0.3947423781
  
  Lattice vectors:
  
 A1 = (  -1.8130010000,  -1.8130010000,  -0.5801603200)
 A2 = (  -1.8130010000,   1.8130010000,  -0.5801603200)
 A3 = (   1.2328406800,   0.0000000000,  -1.4184919824)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     3.8071294293
 B/A-ratio  =     0.9524241472
 C/A-ratio  =     0.4936437784
 COS(beta)  =    -0.3947423781
  
  Lattice vectors:
  
 A1 = (  -1.8130010000,  -1.8130010000,  -0.5801603200)
 A2 = (  -1.8130010000,   1.8130010000,  -0.5801603200)
 A3 = (   1.2328406800,   0.0000000000,  -1.4184919824)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     3.8071294293
 B/A-ratio  =     0.9524241472
 C/A-ratio  =     0.4936437784
 COS(beta)  =    -0.3947423781
  
  Lattice vectors:
  
 A1 = (  -1.8130010000,  -1.8130010000,  -0.5801603200)
 A2 = (  -1.8130010000,   1.8130010000,  -0.5801603200)
 A3 = (   1.2328406800,   0.0000000000,  -1.4184919824)
 
   4 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :      11.9186

  direct lattice vectors                    reciprocal lattice vectors
    -1.813001000 -1.813001000 -0.580160320    -0.215774840 -0.275785838 -0.187534370
    -1.813001000  1.813001000 -0.580160320    -0.215774840  0.275785838 -0.187534370
     1.232840680  0.000000000 -1.418491982     0.176502936  0.000000000 -0.551571676

  length of vectors
     2.628788932  2.628788932  1.879365756     0.397222544  0.397222544  0.579123994

  position of ions in fractional coordinates (direct lattice)
     0.625000000  0.875000000  0.750000000
     0.375000000  0.125000000  0.250000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           5

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.076006577  0.000000000 -0.022062867     0.250000000  0.000000000 -0.000000000
     0.000000000  0.068946459  0.000000000     0.000000000  0.250000000  0.000000000
    -0.022062867  0.000000000  0.068946459    -0.000000000  0.000000000  0.250000000

  Length of vectors
     0.079143982  0.068946459  0.072390499

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.500000000  0.500000000  0.500000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     16 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.125000  0.125000  0.125000      4.000000
  0.375000  0.125000  0.125000      4.000000
 -0.375000  0.125000  0.125000      4.000000
 -0.125000  0.125000  0.125000      4.000000
  0.125000  0.375000  0.125000      4.000000
  0.375000  0.375000  0.125000      4.000000
 -0.375000  0.375000  0.125000      4.000000
 -0.125000  0.375000  0.125000      4.000000
  0.125000  0.125000  0.375000      4.000000
  0.375000  0.125000  0.375000      4.000000
 -0.375000  0.125000  0.375000      4.000000
 -0.125000  0.125000  0.375000      4.000000
  0.125000  0.375000  0.375000      4.000000
  0.375000  0.375000  0.375000      4.000000
 -0.375000  0.375000  0.375000      4.000000
 -0.125000  0.375000  0.375000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.026972  0.034473  0.023442      4.000000
  0.102978  0.034473  0.001379      4.000000
 -0.125041  0.034473  0.067568      4.000000
 -0.049035  0.034473  0.045505      4.000000
  0.026972  0.103420  0.023442      4.000000
  0.102978  0.103420  0.001379      4.000000
 -0.125041  0.103420  0.067568      4.000000
 -0.049035  0.103420  0.045505      4.000000
  0.004909  0.034473  0.092388      4.000000
  0.080916  0.034473  0.070325      4.000000
 -0.147104  0.034473  0.136514      4.000000
 -0.071098  0.034473  0.114451      4.000000
  0.004909  0.103420  0.092388      4.000000
  0.080916  0.103420  0.070325      4.000000
 -0.147104  0.103420  0.136514      4.000000
 -0.071098  0.103420  0.114451      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     16   k-points in BZ     NKDIM =     16   number of bands    NBANDS=     22
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  32400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10796
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   36
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   72
   support grid    NGXF=    60 NGYF=   60 NGZF=   72
   ions per type =               4   4
   NGX,Y,Z   is equivalent  to a cutoff of  13.10, 13.75, 14.38 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.20, 27.51, 28.76 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   B  N                                   

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =  600.0 eV  44.10 Ry    6.64 a.u.   7.60  7.24  8.31*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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 = 0.1E-04   stopping-criterion for IOM
   NSW    =    300    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    300    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.331E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  10.81 14.00
  Ionic Valenz
   ZVAL   =   3.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =      32.0000    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 =     0;   SIGMA  =   0.10  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 =  0.11E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.96        40.22
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.433387  2.708709 27.954506  2.054598
  Thomas-Fermi vector in A             =   2.552911
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser 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
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 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)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      600.00
  volume of cell :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  1.160320640     0.304026308  0.000000000 -0.088251468
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     1.160320640  0.000000000  3.997304605    -0.088251468  0.000000000  0.275785838

  length of vectors
     3.807129429  3.626002000  4.162305622     0.316575927  0.275785838  0.289561997


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.02697185  0.03447323  0.02344180       0.062
   0.10297843  0.03447323  0.00137893       0.062
  -0.12504130  0.03447323  0.06756753       0.062
  -0.04903472  0.03447323  0.04550466       0.062
   0.02697185  0.10341969  0.02344180       0.062
   0.10297843  0.10341969  0.00137893       0.062
  -0.12504130  0.10341969  0.06756753       0.062
  -0.04903472  0.10341969  0.04550466       0.062
   0.00490899  0.03447323  0.09238826       0.062
   0.08091556  0.03447323  0.07032539       0.062
  -0.14710417  0.03447323  0.13651399       0.062
  -0.07109759  0.03447323  0.11445112       0.062
   0.00490899  0.10341969  0.09238826       0.062
   0.08091556  0.10341969  0.07032539       0.062
  -0.14710417  0.10341969  0.13651399       0.062
  -0.07109759  0.10341969  0.11445112       0.062
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.12500000  0.12500000  0.12500000       0.062
   0.37500000  0.12500000  0.12500000       0.062
  -0.37500000  0.12500000  0.12500000       0.062
  -0.12500000  0.12500000  0.12500000       0.062
   0.12500000  0.37500000  0.12500000       0.062
   0.37500000  0.37500000  0.12500000       0.062
  -0.37500000  0.37500000  0.12500000       0.062
  -0.12500000  0.37500000  0.12500000       0.062
   0.12500000  0.12500000  0.37500000       0.062
   0.37500000  0.12500000  0.37500000       0.062
  -0.37500000  0.12500000  0.37500000       0.062
  -0.12500000  0.12500000  0.37500000       0.062
   0.12500000  0.37500000  0.37500000       0.062
   0.37500000  0.37500000  0.37500000       0.062
  -0.37500000  0.37500000  0.37500000       0.062
  -0.12500000  0.37500000  0.37500000       0.062
 
 position of ions in fractional coordinates (direct lattice) 
   0.12500000  0.12500000  0.12500000
   0.12500000  0.62500000  0.62500000
   0.62500000  0.12500000  0.62500000
   0.62500000  0.62500000  0.12500000
   0.37500000  0.37500000  0.87500000
   0.37500000  0.87500000  0.37500000
   0.87500000  0.37500000  0.37500000
   0.87500000  0.87500000  0.87500000
 
 position of ions in cartesian coordinates  (Angst):
   0.59829033  0.45325025  0.64470316
   1.17845065  2.26625125  2.64335546
   2.99145165  0.45325025  3.22351578
   2.41129133  2.26625125  1.22486348
   2.37503131  1.35975075  3.93276177
   1.79487099  3.17275175  1.93410947
   3.60787199  1.35975075  2.51426979
   4.18803231  3.17275175  4.51292209
 


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


 k-point   1 :   0.1250 0.1250 0.1250  plane waves:    1608
 k-point   2 :   0.3750 0.1250 0.1250  plane waves:    1584
 k-point   3 :  -0.3750 0.1250 0.1250  plane waves:    1571
 k-point   4 :  -0.1250 0.1250 0.1250  plane waves:    1592
 k-point   5 :   0.1250 0.3750 0.1250  plane waves:    1592
 k-point   6 :   0.3750 0.3750 0.1250  plane waves:    1597
 k-point   7 :  -0.3750 0.3750 0.1250  plane waves:    1587
 k-point   8 :  -0.1250 0.3750 0.1250  plane waves:    1595
 k-point   9 :   0.1250 0.1250 0.3750  plane waves:    1597
 k-point  10 :   0.3750 0.1250 0.3750  plane waves:    1593
 k-point  11 :  -0.3750 0.1250 0.3750  plane waves:    1586
 k-point  12 :  -0.1250 0.1250 0.3750  plane waves:    1588
 k-point  13 :   0.1250 0.3750 0.3750  plane waves:    1591
 k-point  14 :   0.3750 0.3750 0.3750  plane waves:    1585
 k-point  15 :  -0.3750 0.3750 0.3750  plane waves:    1583
 k-point  16 :  -0.1250 0.3750 0.3750  plane waves:    1578

 maximum and minimum number of plane-waves per node :      1608     1571

 maximum number of plane-waves:      1608
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    8
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -8


 serial   3D FFT for wavefunctions

 total amount of memory used by VASP MPI-rank0    51539. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3499. kBytes
   fftplans  :       4596. kBytes
   grid      :       8712. kBytes
   one-center:         24. kBytes
   wavefun   :       4708. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 17
  (NGX  = 60   NGY  = 60   NGZ  = 72)
  gives a total of   3825 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         5122 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.489
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0006: real time    0.0006


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


    POTLOK:  cpu time    0.0463: real time    0.0463
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    0.3487: real time    0.3487
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3981: real time    0.3981

 eigenvalue-minimisations  :   704
 total energy-change (2. order) : 0.1639786E+03  (-0.1915903E+04)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -200.89618861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.17913197
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.00955478
  eigenvalues    EBANDS =       119.27806703
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       163.97863352 eV

  energy without entropy =      163.98818830  energy(sigma->0) =      163.98341091


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




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


     EDDAV:  cpu time    0.4699: real time    0.4699
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4702: real time    0.4702

 eigenvalue-minimisations  :   930
 total energy-change (2. order) :-0.2083482E+03  (-0.1923453E+03)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -200.89618861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.17913197
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.00164537
  eigenvalues    EBANDS =       -89.07801338
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -44.36953749 eV

  energy without entropy =      -44.36789211  energy(sigma->0) =      -44.36871480


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




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


     EDDAV:  cpu time    0.4601: real time    0.4602
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4605: real time    0.4606

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.9789341E+01  (-0.9526053E+01)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -200.89618861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.17913197
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.00598407
  eigenvalues    EBANDS =       -98.86301590
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.15887871 eV

  energy without entropy =      -54.15289463  energy(sigma->0) =      -54.15588667


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




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


     EDDAV:  cpu time    0.4392: real time    0.4392
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4395: real time    0.4395

 eigenvalue-minimisations  :   830
 total energy-change (2. order) :-0.1452617E+00  (-0.1451033E+00)
 number of electron      32.0000000 magnetization 
 augmentation part       32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -200.89618861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.17913197
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.00582156
  eigenvalues    EBANDS =       -99.00844011
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.30414039 eV

  energy without entropy =      -54.29831884  energy(sigma->0) =      -54.30122961


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




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


     EDDAV:  cpu time    0.4686: real time    0.4687
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.5148: real time    0.5149

 eigenvalue-minimisations  :   902
 total energy-change (2. order) :-0.2675930E-02  (-0.2673941E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        1.3097215 magnetization 

 Broyden mixing:
  rms(total) = 0.19898E+01    rms(broyden)= 0.19897E+01
  rms(prec ) = 0.47832E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -200.89618861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.17913197
  PAW double counting   =       993.73038847     -995.07304505
  entropy T*S    EENTRO =        -0.00585967
  eigenvalues    EBANDS =       -99.01107792
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -54.30681632 eV

  energy without entropy =      -54.30095665  energy(sigma->0) =      -54.30388648


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




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


    POTLOK:  cpu time    0.0428: real time    0.0428
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4444: real time    0.4444
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0461: real time    0.0461
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5382: real time    0.5382

 eigenvalue-minimisations  :   834
 total energy-change (2. order) : 0.8316274E+01  (-0.2433472E+01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.8978341 magnetization 

 Broyden mixing:
  rms(total) = 0.79212E+00    rms(broyden)= 0.79205E+00
  rms(prec ) = 0.12769E+01
  weight for this iteration     100.00

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -256.88363629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.83797809
  PAW double counting   =      1939.01725741    -1941.39229050
  entropy T*S    EENTRO =        -0.00912886
  eigenvalues    EBANDS =       -37.33055687
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.99054254 eV

  energy without entropy =      -45.98141368  energy(sigma->0) =      -45.98597811


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




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


    POTLOK:  cpu time    0.0430: real time    0.0430
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4384: real time    0.4385
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0437: real time    0.0437
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5301: real time    0.5302

 eigenvalue-minimisations  :   818
 total energy-change (2. order) : 0.4337329E+00  (-0.1152057E+00)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9166619 magnetization 

 Broyden mixing:
  rms(total) = 0.50558E+00    rms(broyden)= 0.50558E+00
  rms(prec ) = 0.70780E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7351
  0.9347  2.5354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -257.23985456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       116.82111733
  PAW double counting   =      2639.66383411    -2642.28884940
  entropy T*S    EENTRO =        -0.00781680
  eigenvalues    EBANDS =       -36.27507485
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.55680968 eV

  energy without entropy =      -45.54899288  energy(sigma->0) =      -45.55290128


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




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


    POTLOK:  cpu time    0.0418: real time    0.0418
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4461: real time    0.4461
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0448: real time    0.0448
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5377: real time    0.5377

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.1133379E+00  (-0.5502707E-01)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9215979 magnetization 

 Broyden mixing:
  rms(total) = 0.97497E-01    rms(broyden)= 0.97496E-01
  rms(prec ) = 0.17635E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4656
  2.2739  1.0614  1.0614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -262.73318656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       117.17229496
  PAW double counting   =      3883.71916964    -3886.70870274
  entropy T*S    EENTRO =        -0.00752632
  eigenvalues    EBANDS =       -30.65535527
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.44347182 eV

  energy without entropy =      -45.43594549  energy(sigma->0) =      -45.43970865


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




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


    POTLOK:  cpu time    0.0435: real time    0.0435
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4527: real time    0.4528
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5447: real time    0.5448

 eigenvalue-minimisations  :   854
 total energy-change (2. order) : 0.4209820E-02  (-0.8503324E-02)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9065582 magnetization 

 Broyden mixing:
  rms(total) = 0.46274E-01    rms(broyden)= 0.46271E-01
  rms(prec ) = 0.67214E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4501
  2.4170  1.0571  1.0571  1.2693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -264.06178474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       117.28398705
  PAW double counting   =      4020.39081693    -4023.40178608
  entropy T*S    EENTRO =        -0.00750202
  eigenvalues    EBANDS =       -29.41282762
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.43926200 eV

  energy without entropy =      -45.43175997  energy(sigma->0) =      -45.43551098


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




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


    POTLOK:  cpu time    0.0421: real time    0.0421
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4575: real time    0.4580
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5485: real time    0.5489

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.1873276E-03  (-0.3039319E-03)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9078664 magnetization 

 Broyden mixing:
  rms(total) = 0.13334E-01    rms(broyden)= 0.13334E-01
  rms(prec ) = 0.19598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5069
  2.5019  1.7483  1.3772  0.9536  0.9536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -264.03386651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       117.29111444
  PAW double counting   =      4146.47584484    -4149.49832611
  entropy T*S    EENTRO =        -0.00756371
  eigenvalues    EBANDS =       -29.43611211
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.43907467 eV

  energy without entropy =      -45.43151096  energy(sigma->0) =      -45.43529282


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




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


    POTLOK:  cpu time    0.0437: real time    0.0437
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4563: real time    0.4565
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0432: real time    0.0432
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5483: real time    0.5485

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3245354E-04  (-0.7655340E-04)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9092959 magnetization 

 Broyden mixing:
  rms(total) = 0.75352E-02    rms(broyden)= 0.75348E-02
  rms(prec ) = 0.11880E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5894
  2.6032  2.4044  1.6156  1.0009  1.0009  0.9114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -263.83205261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       117.28072805
  PAW double counting   =      4159.11172186    -4162.12724294
  entropy T*S    EENTRO =        -0.00757746
  eigenvalues    EBANDS =       -29.63451850
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.43910712 eV

  energy without entropy =      -45.43152966  energy(sigma->0) =      -45.43531839


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




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


    POTLOK:  cpu time    0.0415: real time    0.0415
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4567: real time    0.4568
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5467: real time    0.5467

 eigenvalue-minimisations  :   866
 total energy-change (2. order) : 0.2380771E-04  (-0.9862449E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9088132 magnetization 

 Broyden mixing:
  rms(total) = 0.14187E-02    rms(broyden)= 0.14187E-02
  rms(prec ) = 0.26048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5336
  2.5852  2.3891  1.7744  1.0487  1.0487  1.0131  0.8760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -263.91145496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       117.28743422
  PAW double counting   =      4154.20157230    -4157.21307474
  entropy T*S    EENTRO =        -0.00756948
  eigenvalues    EBANDS =       -29.56582515
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.43908331 eV

  energy without entropy =      -45.43151383  energy(sigma->0) =      -45.43529857


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




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


    POTLOK:  cpu time    0.0418: real time    0.0418
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4713: real time    0.4715
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5613: real time    0.5614

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1356353E-05  (-0.1577361E-05)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9086379 magnetization 

 Broyden mixing:
  rms(total) = 0.54579E-03    rms(broyden)= 0.54570E-03
  rms(prec ) = 0.74747E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6377
  2.7975  2.2918  2.2528  1.7503  0.9337  1.0031  1.0360  1.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -263.94391251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       117.28955417
  PAW double counting   =      4152.89646733    -4155.90810457
  entropy T*S    EENTRO =        -0.00756691
  eigenvalues    EBANDS =       -29.53535395
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.43908196 eV

  energy without entropy =      -45.43151504  energy(sigma->0) =      -45.43529850


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




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


    POTLOK:  cpu time    0.0418: real time    0.0418
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.3463: real time    0.3463
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3918: real time    0.3918

 eigenvalue-minimisations  :   556
 total energy-change (2. order) : 0.2015101E-06  (-0.3918782E-07)
 number of electron      32.0000000 magnetization 
 augmentation part        0.9086379 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1328.48793129
  -Hartree energ DENC   =      -263.94197917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       117.28943853
  PAW double counting   =      4152.83311366    -4155.84478937
  entropy T*S    EENTRO =        -0.00756650
  eigenvalues    EBANDS =       -29.53713340
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -45.43908176 eV

  energy without entropy =      -45.43151526  energy(sigma->0) =      -45.43529851


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -25.6019       2 -25.6019       3 -25.6019       4 -25.6019       5 -61.1114
       6 -61.1114       7 -61.1114       8 -61.1114
 
 
 
 E-fermi :   9.1471     XC(G=0): -12.7231     alpha+bet :-16.6022

 Fermi energy:         9.1470696159

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -14.2781      2.00000
      2     -11.6409      2.00000
      3      -8.2712      2.00000
      4      -7.6019      2.00000
      5      -3.7454      2.00000
      6      -3.2639      2.00000
      7      -2.4477      2.00000
      8      -1.1048      2.00000
      9       1.7448      2.00000
     10       3.2749      2.00000
     11       4.0879      2.00000
     12       4.5907      2.00000
     13       4.7384      2.00000
     14       5.4287      2.00000
     15       6.8722      2.00000
     16       7.1278      2.00000
     17       9.7045      0.00000
     18      10.3773      0.00000
     19      11.9666      0.00000
     20      12.0436      0.00000
     21      14.0710      0.00000
     22      15.5332      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -13.4608      2.00000
      2     -11.6261      2.00000
      3      -9.9232      2.00000
      4      -8.8637      2.00000
      5      -2.2556      2.00000
      6      -2.2128      2.00000
      7      -0.8855      2.00000
      8       0.1176      2.00000
      9       0.3462      2.00000
     10       2.0673      2.00000
     11       3.3716      2.00000
     12       3.6983      2.00000
     13       3.7696      2.00000
     14       5.6573      2.00000
     15       7.3107      2.00000
     16       8.1829      2.00000
     17       9.1794      0.64784
     18       9.8826      0.00000
     19      12.5910      0.00000
     20      13.5510      0.00000
     21      14.1778      0.00000
     22      14.4311      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.4022      2.00000
      2     -11.5989      2.00000
      3     -11.0039      2.00000
      4     -10.1717      2.00000
      5      -0.9841      2.00000
      6      -0.7243      2.00000
      7       0.0557      2.00000
      8       0.5347      2.00000
      9       1.5460      2.00000
     10       1.8267      2.00000
     11       2.4276      2.00000
     12       3.5504      2.00000
     13       3.9798      2.00000
     14       4.0526      2.00000
     15       5.4596      2.00000
     16       6.3816      2.00000
     17       9.7078      0.00000
     18      10.2034      0.00000
     19      12.1790      0.00000
     20      12.3270      0.00000
     21      13.4438      0.00000
     22      15.7475      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -13.9212      2.00000
      2     -11.1408      2.00000
      3      -9.6881      2.00000
      4      -9.0623      2.00000
      5      -1.7606      2.00000
      6      -1.5491      2.00000
      7      -1.4010      2.00000
      8      -1.2454      2.00000
      9       2.2433      2.00000
     10       2.8805      2.00000
     11       3.0482      2.00000
     12       4.1388      2.00000
     13       4.5603      2.00000
     14       4.8957      2.00000
     15       6.5580      2.00000
     16       6.6404      2.00000
     17       7.9442      2.00000
     18       9.5423      0.00000
     19      11.6577      0.00000
     20      13.5596      0.00000
     21      14.2914      0.00000
     22      14.8388      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -13.5940      2.00000
      2     -12.5055      2.00000
      3      -7.9853      2.00000
      4      -7.6965      2.00000
      5      -3.5988      2.00000
      6      -3.4052      2.00000
      7      -2.2843      2.00000
      8      -0.7563      2.00000
      9       0.5730      2.00000
     10       2.8139      2.00000
     11       2.8204      2.00000
     12       3.1140      2.00000
     13       4.7313      2.00000
     14       5.0646      2.00000
     15       8.8305      1.99999
     16       9.0537      1.81345
     17       9.9169      0.00000
     18      10.2030      0.00000
     19      13.7658      0.00000
     20      15.0403      0.00000
     21      15.4003      0.00000
     22      15.7838      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -12.8968      2.00000
      2     -12.1103      2.00000
      3      -9.5363      2.00000
      4      -9.0778      2.00000
      5      -3.0043      2.00000
      6      -2.0513      2.00000
      7      -1.9982      2.00000
      8      -1.4948      2.00000
      9       1.4054      2.00000
     10       1.9683      2.00000
     11       2.6163      2.00000
     12       4.7446      2.00000
     13       5.4197      2.00000
     14       6.2252      2.00000
     15       7.6359      2.00000
     16       7.6584      2.00000
     17       9.8591      0.00000
     18      10.1868      0.00000
     19      13.4596      0.00000
     20      13.9590      0.00000
     21      15.1453      0.00000
     22      16.2571      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.7889      2.00000
      2     -11.2915      2.00000
      3     -11.0288      2.00000
      4     -10.8561      2.00000
      5      -2.1365      2.00000
      6      -1.8161      2.00000
      7      -1.2071      2.00000
      8      -0.0654      2.00000
      9       2.1813      2.00000
     10       2.9514      2.00000
     11       3.3372      2.00000
     12       3.5525      2.00000
     13       4.1849      2.00000
     14       5.3981      2.00000
     15       5.4503      2.00000
     16       6.2917      2.00000
     17      11.1942      0.00000
     18      11.1964      0.00000
     19      11.5153      0.00000
     20      12.0661      0.00000
     21      15.8551      0.00000
     22      16.9421      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -13.2222      2.00000
      2     -12.0861      2.00000
      3      -9.3972      2.00000
      4      -9.1247      2.00000
      5      -1.8038      2.00000
      6      -1.7148      2.00000
      7      -0.8582      2.00000
      8      -0.1629      2.00000
      9       0.7378      2.00000
     10       1.3667      2.00000
     11       1.5437      2.00000
     12       1.9833      2.00000
     13       5.4839      2.00000
     14       5.8687      2.00000
     15       7.6805      2.00000
     16       7.8273      2.00000
     17       9.3198      0.01460
     18      10.2210      0.00000
     19      13.7320      0.00000
     20      13.9771      0.00000
     21      15.4124      0.00000
     22      15.8294      0.00000

 k-point     9 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -13.6155      2.00000
      2     -11.4595      2.00000
      3     -10.3418      2.00000
      4      -8.4176      2.00000
      5      -2.2147      2.00000
      6      -1.9503      2.00000
      7      -1.1324      2.00000
      8      -0.2098      2.00000
      9       0.9087      2.00000
     10       2.1580      2.00000
     11       3.1189      2.00000
     12       4.1608      2.00000
     13       4.3779      2.00000
     14       6.1454      2.00000
     15       7.4931      2.00000
     16       7.6028      2.00000
     17       8.8260      1.99999
     18       9.4234      0.00009
     19      12.4651      0.00000
     20      12.4957      0.00000
     21      13.7939      0.00000
     22      14.4408      0.00000

 k-point    10 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -13.5394      2.00000
      2     -12.4245      2.00000
      3      -8.2311      2.00000
      4      -7.9623      2.00000
      5      -3.4424      2.00000
      6      -3.2558      2.00000
      7      -2.6434      2.00000
      8      -1.1168      2.00000
      9       0.4699      2.00000
     10       2.6427      2.00000
     11       3.5203      2.00000
     12       3.8160      2.00000
     13       5.5218      2.00000
     14       5.7184      2.00000
     15       9.5507      0.00000
     16       9.8641      0.00000
     17       9.9037      0.00000
     18      10.1934      0.00000
     19      12.5943      0.00000
     20      13.8106      0.00000
     21      15.1296      0.00000
     22      15.3792      0.00000

 k-point    11 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -12.6775      2.00000
      2     -12.4415      2.00000
      3     -10.4423      2.00000
      4      -8.3594      2.00000
      5      -2.2694      2.00000
      6      -1.7449      2.00000
      7      -1.4363      2.00000
      8      -0.7594      2.00000
      9       1.5017      2.00000
     10       1.9573      2.00000
     11       2.3217      2.00000
     12       2.9384      2.00000
     13       4.6543      2.00000
     14       6.9291      2.00000
     15       7.6543      2.00000
     16       8.1855      2.00000
     17      11.0160      0.00000
     18      11.0562      0.00000
     19      11.2726      0.00000
     20      11.6698      0.00000
     21      13.8381      0.00000
     22      17.1564      0.00000

 k-point    12 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -12.5594      2.00000
      2     -12.0021      2.00000
      3     -10.5812      2.00000
      4     -10.0044      2.00000
      5      -0.9780      2.00000
      6      -0.8331      2.00000
      7       0.2471      2.00000
      8       0.7676      2.00000
      9       1.0821      2.00000
     10       2.2140      2.00000
     11       2.8494      2.00000
     12       3.7234      2.00000
     13       4.4424      2.00000
     14       4.6604      2.00000
     15       5.2765      2.00000
     16       6.0218      2.00000
     17       9.0967      1.52403
     18       9.6629      0.00000
     19      11.3851      0.00000
     20      11.6684      0.00000
     21      13.1621      0.00000
     22      15.7810      0.00000

 k-point    13 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -13.0015      2.00000
      2     -12.0907      2.00000
      3      -9.7946      2.00000
      4      -8.9872      2.00000
      5      -2.6777      2.00000
      6      -1.7846      2.00000
      7      -1.4890      2.00000
      8      -1.4068      2.00000
      9       2.0457      2.00000
     10       2.0685      2.00000
     11       2.9386      2.00000
     12       4.2712      2.00000
     13       4.3569      2.00000
     14       5.5784      2.00000
     15       7.7190      2.00000
     16       7.8533      2.00000
     17       9.7438      0.00000
     18       9.9571      0.00000
     19      12.5075      0.00000
     20      12.7978      0.00000
     21      15.5354      0.00000
     22      15.8426      0.00000

 k-point    14 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -13.1004      2.00000
      2     -12.6089      2.00000
      3      -8.0054      2.00000
      4      -7.8857      2.00000
      5      -3.8793      2.00000
      6      -3.5984      2.00000
      7      -3.5427      2.00000
      8      -3.2673      2.00000
      9       3.2202      2.00000
     10       3.2582      2.00000
     11       3.3557      2.00000
     12       4.9869      2.00000
     13       5.8307      2.00000
     14       6.0061      2.00000
     15       8.6743      2.00000
     16       9.6760      0.00000
     17      10.0181      0.00000
     18      10.1312      0.00000
     19      12.3694      0.00000
     20      12.9289      0.00000
     21      15.3094      0.00000
     22      15.5031      0.00000

 k-point    15 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -12.4433      2.00000
      2     -12.3380      2.00000
      3      -9.8693      2.00000
      4      -9.0006      2.00000
      5      -3.4250      2.00000
      6      -3.2975      2.00000
      7      -1.9585      2.00000
      8      -1.3062      2.00000
      9       2.5254      2.00000
     10       3.4432      2.00000
     11       4.0760      2.00000
     12       4.3627      2.00000
     13       4.7301      2.00000
     14       5.6489      2.00000
     15       7.6289      2.00000
     16       7.9557      2.00000
     17      10.2800      0.00000
     18      10.4170      0.00000
     19      12.2673      0.00000
     20      12.5945      0.00000
     21      14.8587      0.00000
     22      16.2125      0.00000

 k-point    16 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -11.9000      2.00000
      2     -11.5219      2.00000
      3     -10.9072      2.00000
      4     -10.8490      2.00000
      5      -1.9396      2.00000
      6      -1.2125      2.00000
      7      -0.5008      2.00000
      8       0.7435      2.00000
      9       1.4856      2.00000
     10       2.7673      2.00000
     11       3.2445      2.00000
     12       3.2945      2.00000
     13       4.1599      2.00000
     14       4.8686      2.00000
     15       5.1987      2.00000
     16       6.1705      2.00000
     17      10.8407      0.00000
     18      11.0938      0.00000
     19      11.1075      0.00000
     20      11.8169      0.00000
     21      15.9143      0.00000
     22      16.9436      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
  6.194   9.411   0.009  -0.000  -0.000   0.012  -0.000  -0.000
  9.411  14.292   0.014  -0.000  -0.000   0.017  -0.000  -0.000
  0.009   0.014  -2.040  -0.000   0.000  -3.436  -0.000   0.000
 -0.000  -0.000  -0.000  -2.038   0.007  -0.000  -3.431   0.015
 -0.000  -0.000   0.000   0.007  -2.037   0.000   0.015  -3.428
  0.012   0.017  -3.436  -0.000   0.000  -5.583  -0.000   0.000
 -0.000  -0.000  -0.000  -3.431   0.015  -0.000  -5.571   0.033
 -0.000  -0.000   0.000   0.015  -3.428   0.000   0.033  -5.566
 total augmentation occupancy for first ion, spin component:           1
  4.631  -1.447   2.533   0.000   0.000  -0.946   0.000   0.000
 -1.447   0.520  -0.941   0.000   0.000   0.352   0.000   0.000
  2.533  -0.941   4.795  -0.000  -0.000  -1.426   0.000   0.000
  0.000   0.000   0.000   4.314  -1.750   0.000  -1.305   0.580
  0.000   0.000   0.000  -1.750   3.767   0.000   0.580  -1.119
 -0.946   0.352  -1.426   0.000   0.000   0.465   0.000  -0.000
  0.000   0.000   0.000  -1.305   0.580   0.000   0.422  -0.207
  0.000   0.000   0.000   0.580  -1.119  -0.000  -0.207   0.355


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


    CHARGE:  cpu time    0.0432: real time    0.0432
    FORLOC:  cpu time    0.0043: real time    0.0043
    FORNL :  cpu time    0.0855: real time    0.0855
    STRESS:  cpu time    0.2747: real time    0.2748
    FORCOR:  cpu time    0.0408: real time    0.0408
    FORHAR:  cpu time    0.0107: real time    0.0107
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.42613   119.42613   119.42613
  Ewald    -480.24858  -473.21797  -375.02389    -0.00000     0.00000  -331.72234
  Hartree    96.02765    44.79864   123.10687    -0.00000    -0.00000   -96.24044
  E(xc)    -130.49471  -130.63431  -130.22385    -0.00000     0.00000    -0.35666
  Local     -89.97122   -23.79902  -209.04868     0.00000     0.00000   382.12357
  n-local   -58.65456   -60.49373   -57.40994     1.18718    -0.04077     2.53897
  augment     4.17958     3.97199     3.91224     0.00000     0.00000     0.08648
  Kinetic   580.46449   551.92794   560.01992    -3.25891    -5.63399   -11.54624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      40.72879    31.97968    34.75881     0.00000     0.00000   -55.11667
  in kB    1368.76223  1074.73305  1168.13041     0.00000     0.00000 -1852.29184
  external pressure =     1203.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  1.160320640     0.304026308  0.000000000 -0.088251468
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     1.160320640  0.000000000  3.997304605    -0.088251468  0.000000000  0.275785838

  length of vectors
     3.807129429  3.626002000  4.162305622     0.316575927  0.275785838  0.289561997


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.512E-07 0.102E+03 0.141E-06   -.533E-14 -.106E+03 -.711E-14   -.615E-17 -.369E+01 0.319E-17   -.526E-14 0.589E-03 -.487E-14
   0.512E-07 0.102E+03 0.141E-06   -.711E-14 -.106E+03 -.711E-14   0.109E-17 -.369E+01 0.514E-17   -.707E-14 0.589E-03 0.423E-15
   0.512E-07 0.102E+03 0.141E-06   -.888E-14 -.106E+03 -.711E-14   0.885E-17 -.369E+01 0.558E-17   -.305E-14 0.589E-03 -.156E-14
   0.512E-07 0.102E+03 0.141E-06   -.711E-14 -.106E+03 -.711E-14   -.624E-17 -.369E+01 0.484E-17   -.747E-15 0.589E-03 -.635E-14
   0.247E-08 -.759E+02 0.508E-07   0.149E-14 0.106E+03 0.105E-13   0.868E-18 -.223E+02 -.947E-17   0.129E-13 0.646E-03 -.399E-14
   0.247E-08 -.759E+02 0.508E-07   0.471E-14 0.106E+03 0.867E-14   -.223E-16 -.223E+02 -.743E-18   0.133E-13 0.646E-03 -.211E-14
   0.247E-08 -.759E+02 0.508E-07   0.126E-13 0.106E+03 0.354E-14   -.205E-16 -.223E+02 0.201E-17   -.164E-13 0.646E-03 -.146E-13
   0.247E-08 -.759E+02 0.508E-07   0.106E-13 0.106E+03 0.630E-14   0.238E-16 -.223E+02 0.103E-16   -.150E-13 0.646E-03 -.157E-13
 -----------------------------------------------------------------------------------------------
   0.215E-06 0.104E+03 0.765E-06   0.105E-14 0.284E-13 0.586E-15   -.206E-16 -.104E+03 0.208E-16   -.214E-13 0.494E-02 -.488E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.59829      0.45325      0.64470         0.000000     -7.782194     -0.000000
      1.17845      2.26625      2.64336        -0.000000     -7.782194      0.000000
      2.99145      0.45325      3.22352        -0.000000     -7.782194      0.000000
      2.41129      2.26625      1.22486         0.000000     -7.782194     -0.000000
      2.37503      1.35975      3.93276         0.000000      7.782194      0.000000
      1.79487      3.17275      1.93411         0.000000      7.782194     -0.000000
      3.60787      1.35975      2.51427        -0.000000      7.782194     -0.000000
      4.18803      3.17275      4.51292         0.000000      7.782194      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000746      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -45.43908176 eV

  energy  without entropy=      -45.43151526  energy(sigma->0) =      -45.43529851
 


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


    POTLOK:  cpu time    0.0419: real time    0.0419


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




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


    WAVPRE:  cpu time    0.0127: real time    0.0127
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0157: real time    0.0157
     LOOP+:  cpu time    7.5675: real time    7.5688


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


    POTLOK:  cpu time    0.0410: real time    0.0411
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.4045: real time    0.4045
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4946: real time    0.4946

 eigenvalue-minimisations  :   710
 total energy-change (2. order) : 0.1292985E+02  (-0.2380665E+03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.3447712 magnetization 

 Broyden mixing:
  rms(total) = 0.43222E+01    rms(broyden)= 0.43222E+01
  rms(prec ) = 0.57678E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -166.28109840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.47035902
  PAW double counting   =      4152.80140991    -4155.81310868
  entropy T*S    EENTRO =        -0.00449009
  eigenvalues    EBANDS =        58.15948093
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -32.50922987 eV

  energy without entropy =      -32.50473978  energy(sigma->0) =      -32.50698482


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




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


    POTLOK:  cpu time    0.0426: real time    0.0426
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4956: real time    0.4957
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5876: real time    0.5877

 eigenvalue-minimisations  :   972
 total energy-change (2. order) :-0.1683722E+02  (-0.2564720E+02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.6758990 magnetization 

 Broyden mixing:
  rms(total) = 0.20486E+01    rms(broyden)= 0.20485E+01
  rms(prec ) = 0.31068E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6914
  0.6914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -128.87612655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       109.78437344
  PAW double counting   =      5459.45330345    -5461.74213549
  entropy T*S    EENTRO =        -0.00050876
  eigenvalues    EBANDS =         5.87642258
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.34645388 eV

  energy without entropy =      -49.34594512  energy(sigma->0) =      -49.34619950


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




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


    POTLOK:  cpu time    0.0431: real time    0.0431
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.4545: real time    0.4545
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0446: real time    0.0446
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5478: real time    0.5478

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1819693E+01  (-0.8574722E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5989658 magnetization 

 Broyden mixing:
  rms(total) = 0.15842E+01    rms(broyden)= 0.15842E+01
  rms(prec ) = 0.20314E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0574
  1.0574  1.0574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -139.75406515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.57342402
  PAW double counting   =      4445.42107490    -4447.67042759
  entropy T*S    EENTRO =        -0.00622324
  eigenvalues    EBANDS =        17.75123894
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.52676067 eV

  energy without entropy =      -47.52053743  energy(sigma->0) =      -47.52364905


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




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


    POTLOK:  cpu time    0.0441: real time    0.0442
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.4840: real time    0.4840
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0448: real time    0.0449
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.5784: real time    0.5786

 eigenvalue-minimisations  :   940
 total energy-change (2. order) : 0.7206977E+00  (-0.2805669E+00)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5247071 magnetization 

 Broyden mixing:
  rms(total) = 0.73621E+00    rms(broyden)= 0.73620E+00
  rms(prec ) = 0.83291E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4187
  1.0343  1.6109  1.6109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -147.89409160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.20212229
  PAW double counting   =      3195.57541258    -3197.62354302
  entropy T*S    EENTRO =        -0.00941818
  eigenvalues    EBANDS =        25.78523753
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.80606295 eV

  energy without entropy =      -46.79664477  energy(sigma->0) =      -46.80135386


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




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


    POTLOK:  cpu time    0.0426: real time    0.0426
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.4685: real time    0.4686
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.5609: real time    0.5611

 eigenvalue-minimisations  :   902
 total energy-change (2. order) : 0.5069339E-02  (-0.5030490E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5510777 magnetization 

 Broyden mixing:
  rms(total) = 0.17135E+00    rms(broyden)= 0.17135E+00
  rms(prec ) = 0.38635E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3342
  2.1506  1.0159  1.0159  1.1543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -144.55687692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       110.98375707
  PAW double counting   =      2289.90316369    -2291.66744368
  entropy T*S    EENTRO =        -0.00636479
  eigenvalues    EBANDS =        22.38455357
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.80099361 eV

  energy without entropy =      -46.79462882  energy(sigma->0) =      -46.79781121


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




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


    POTLOK:  cpu time    0.0431: real time    0.0431
    SETDIJ:  cpu time    0.0036: real time    0.0035
     EDDAV:  cpu time    0.4735: real time    0.4737
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0458: real time    0.0459
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5676: real time    0.5679

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.5278605E-01  (-0.2490220E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5270362 magnetization 

 Broyden mixing:
  rms(total) = 0.73467E-01    rms(broyden)= 0.73460E-01
  rms(prec ) = 0.86708E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4614
  2.6175  1.5896  1.0546  1.0227  1.0227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -147.93717259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.22440803
  PAW double counting   =      2251.83008752    -2253.61667108
  entropy T*S    EENTRO =        -0.00820309
  eigenvalues    EBANDS =        25.60112619
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.74820757 eV

  energy without entropy =      -46.74000448  energy(sigma->0) =      -46.74410602


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




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


    POTLOK:  cpu time    0.0431: real time    0.0432
    SETDIJ:  cpu time    0.0035: real time    0.0036
     EDDAV:  cpu time    0.4667: real time    0.4670
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5589: real time    0.5593

 eigenvalue-minimisations  :   868
 total energy-change (2. order) :-0.1590482E-02  (-0.1544561E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5244284 magnetization 

 Broyden mixing:
  rms(total) = 0.27076E-01    rms(broyden)= 0.27074E-01
  rms(prec ) = 0.43786E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4184
  2.5856  1.7825  0.9394  0.9394  1.2861  0.9775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -148.24524997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.24167265
  PAW double counting   =      2141.64376787    -2143.40283177
  entropy T*S    EENTRO =        -0.00833380
  eigenvalues    EBANDS =        25.86295951
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.74979805 eV

  energy without entropy =      -46.74146425  energy(sigma->0) =      -46.74563115


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




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


    POTLOK:  cpu time    0.0426: real time    0.0426
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4544: real time    0.4544
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5461: real time    0.5461

 eigenvalue-minimisations  :   860
 total energy-change (2. order) : 0.4882407E-03  (-0.9645337E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5258872 magnetization 

 Broyden mixing:
  rms(total) = 0.10223E-01    rms(broyden)= 0.10223E-01
  rms(prec ) = 0.16996E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5189
  2.7014  2.2691  1.6829  1.0015  1.0015  0.9878  0.9878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -148.00887392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.22243140
  PAW double counting   =      2156.68477870    -2158.44778153
  entropy T*S    EENTRO =        -0.00822853
  eigenvalues    EBANDS =        25.65014663
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.74930981 eV

  energy without entropy =      -46.74108128  energy(sigma->0) =      -46.74519554


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




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


    POTLOK:  cpu time    0.0418: real time    0.0418
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4675: real time    0.4677
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5584: real time    0.5586

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.6973897E-04  (-0.5336390E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5269769 magnetization 

 Broyden mixing:
  rms(total) = 0.90586E-03    rms(broyden)= 0.90448E-03
  rms(prec ) = 0.20432E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4383
  2.6504  2.2610  1.6877  0.9943  0.9943  1.0336  1.0336  0.8515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -147.85650692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.20952456
  PAW double counting   =      2162.01078763    -2163.77546128
  entropy T*S    EENTRO =        -0.00815782
  eigenvalues    EBANDS =        25.51235631
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.74924007 eV

  energy without entropy =      -46.74108225  energy(sigma->0) =      -46.74516116


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




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


    POTLOK:  cpu time    0.0416: real time    0.0416
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4722: real time    0.4725
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0458: real time    0.0458
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.5648: real time    0.5651

 eigenvalue-minimisations  :   842
 total energy-change (2. order) : 0.2956247E-06  (-0.1179642E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5268720 magnetization 

 Broyden mixing:
  rms(total) = 0.45943E-03    rms(broyden)= 0.45938E-03
  rms(prec ) = 0.83085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4508
  2.5899  2.3347  1.6735  1.1998  1.1998  0.9791  1.0220  1.0292  1.0292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -147.86954444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.21055989
  PAW double counting   =      2162.22965425    -2163.99453609
  entropy T*S    EENTRO =        -0.00816397
  eigenvalues    EBANDS =        25.52457314
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.74923977 eV

  energy without entropy =      -46.74107580  energy(sigma->0) =      -46.74515779


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




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


    POTLOK:  cpu time    0.0430: real time    0.0430
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.3355: real time    0.3356
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3823: real time    0.3824

 eigenvalue-minimisations  :   538
 total energy-change (2. order) :-0.8812162E-07  (-0.2982835E-07)
 number of electron      31.9999998 magnetization 
 augmentation part        0.5268720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1496.09954833
  -Hartree energ DENC   =      -147.87144879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.21076335
  PAW double counting   =      2162.34082006    -2164.10572969
  entropy T*S    EENTRO =        -0.00816437
  eigenvalues    EBANDS =        25.52630213
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -46.74923986 eV

  energy without entropy =      -46.74107549  energy(sigma->0) =      -46.74515768


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -25.1298       2 -25.1298       3 -25.1298       4 -25.1298       5 -61.0331
       6 -61.0331       7 -61.0331       8 -61.0331
 
 
 
 E-fermi :   9.7222     XC(G=0): -13.2875     alpha+bet :-16.6022

 Fermi energy:         9.7221621720

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.2518      2.00000
      2      -7.9325      2.00000
      3      -4.4572      2.00000
      4      -3.2828      2.00000
      5      -2.3110      2.00000
      6      -0.5311      2.00000
      7      -0.5113      2.00000
      8       0.6401      2.00000
      9       2.1198      2.00000
     10       4.2536      2.00000
     11       4.4677      2.00000
     12       4.5623      2.00000
     13       5.0464      2.00000
     14       5.1785      2.00000
     15       6.6201      2.00000
     16       8.5999      2.00000
     17       9.1053      2.00000
     18       9.6218      1.84432
     19      12.6269      0.00000
     20      14.1457      0.00000
     21      14.3838      0.00000
     22      14.9435      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.2271      2.00000
      2      -8.2502      2.00000
      3      -6.8528      2.00000
      4      -4.8730      2.00000
      5      -2.1232      2.00000
      6       0.8288      2.00000
      7       1.0420      2.00000
      8       1.4269      2.00000
      9       1.7999      2.00000
     10       3.2138      2.00000
     11       4.4877      2.00000
     12       4.7210      2.00000
     13       5.1994      2.00000
     14       6.7352      2.00000
     15       6.7703      2.00000
     16       9.3466      2.00000
     17       9.8712      0.03509
     18      10.8388      0.00000
     19      11.6167      0.00000
     20      13.1172      0.00000
     21      13.9544      0.00000
     22      16.7873      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.0050      2.00000
      2      -8.8445      2.00000
      3      -7.8547      2.00000
      4      -6.2003      2.00000
      5      -0.5135      2.00000
      6      -0.1831      2.00000
      7       0.7327      2.00000
      8       1.8456      2.00000
      9       3.0812      2.00000
     10       3.5406      2.00000
     11       4.7004      2.00000
     12       5.7849      2.00000
     13       6.0785      2.00000
     14       6.7300      2.00000
     15       7.0782      2.00000
     16       8.7818      2.00000
     17       9.0127      2.00000
     18      10.1225      0.00000
     19      10.2126      0.00000
     20      11.4949      0.00000
     21      15.9504      0.00000
     22      16.6758      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.8425      2.00000
      2      -7.2251      2.00000
      3      -6.4498      2.00000
      4      -5.3926      2.00000
      5      -1.1571      2.00000
      6      -0.7512      2.00000
      7       2.0015      2.00000
      8       2.0761      2.00000
      9       3.2038      2.00000
     10       3.5416      2.00000
     11       3.6426      2.00000
     12       4.0254      2.00000
     13       4.4296      2.00000
     14       5.5983      2.00000
     15       6.7294      2.00000
     16       8.8747      2.00000
     17       8.9687      2.00000
     18      10.0791      0.00000
     19      11.6594      0.00000
     20      13.0815      0.00000
     21      14.4245      0.00000
     22      15.8907      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.2873      2.00000
      2      -9.5686      2.00000
      3      -3.7600      2.00000
      4      -3.1472      2.00000
      5      -2.1712      2.00000
      6      -0.4214      2.00000
      7      -0.1663      2.00000
      8       0.1865      2.00000
      9       1.4525      2.00000
     10       2.9971      2.00000
     11       3.1041      2.00000
     12       3.3495      2.00000
     13       4.4172      2.00000
     14       5.2353      2.00000
     15       7.5817      2.00000
     16      11.2048      0.00000
     17      11.8262      0.00000
     18      12.3246      0.00000
     19      14.4231      0.00000
     20      14.4322      0.00000
     21      14.6155      0.00000
     22      14.7697      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.3597      2.00000
      2      -9.0227      2.00000
      3      -6.0824      2.00000
      4      -5.1195      2.00000
      5      -3.1698      2.00000
      6      -1.8341      2.00000
      7       0.1173      2.00000
      8       1.0049      2.00000
      9       2.3280      2.00000
     10       3.6199      2.00000
     11       4.0444      2.00000
     12       5.6958      2.00000
     13       6.9175      2.00000
     14       7.0335      2.00000
     15       9.0875      2.00000
     16      11.4068      0.00000
     17      11.5208      0.00000
     18      12.0961      0.00000
     19      12.3583      0.00000
     20      12.7485      0.00000
     21      14.5824      0.00000
     22      14.9206      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.0740      2.00000
      2      -8.2228      2.00000
      3      -7.7216      2.00000
      4      -7.4874      2.00000
      5      -2.1937      2.00000
      6      -1.7090      2.00000
      7      -0.8908      2.00000
      8       0.6431      2.00000
      9       3.7426      2.00000
     10       5.3847      2.00000
     11       6.2454      2.00000
     12       7.1479      2.00000
     13       7.3319      2.00000
     14       7.7671      2.00000
     15       8.1906      2.00000
     16       8.2798      2.00000
     17       9.4068      1.99999
     18      11.6417      0.00000
     19      12.2112      0.00000
     20      12.5432      0.00000
     21      15.4688      0.00000
     22      15.4970      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8607      2.00000
      2      -9.0752      2.00000
      3      -5.8197      2.00000
      4      -5.2867      2.00000
      5      -0.3670      2.00000
      6       0.1835      2.00000
      7       0.3839      2.00000
      8       0.7019      2.00000
      9       1.4557      2.00000
     10       2.2367      2.00000
     11       2.7803      2.00000
     12       3.4851      2.00000
     13       6.3800      2.00000
     14       7.0504      2.00000
     15       7.7207      2.00000
     16      11.3422      0.00000
     17      11.4033      0.00000
     18      11.9855      0.00000
     19      12.1192      0.00000
     20      12.7480      0.00000
     21      14.9768      0.00000
     22      15.6537      0.00000

 k-point     9 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.4391      2.00000
      2      -7.9261      2.00000
      3      -7.4805      2.00000
      4      -3.9933      2.00000
      5      -2.0892      2.00000
      6       0.7208      2.00000
      7       1.4239      2.00000
      8       1.7647      2.00000
      9       2.4937      2.00000
     10       3.1470      2.00000
     11       4.1726      2.00000
     12       4.7648      2.00000
     13       5.5219      2.00000
     14       5.9043      2.00000
     15       6.9014      2.00000
     16       7.4453      2.00000
     17       9.9310      0.00314
     18      10.1981      0.00000
     19      12.1378      0.00000
     20      12.7873      0.00000
     21      14.7471      0.00000
     22      14.9138      0.00000

 k-point    10 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.2486      2.00000
      2      -9.4910      2.00000
      3      -4.4565      2.00000
      4      -4.0073      2.00000
      5      -2.3835      2.00000
      6      -0.6262      2.00000
      7       0.3829      2.00000
      8       0.8312      2.00000
      9       1.2414      2.00000
     10       3.2622      2.00000
     11       4.3045      2.00000
     12       4.5414      2.00000
     13       5.7334      2.00000
     14       6.6712      2.00000
     15       8.3881      2.00000
     16       9.1520      2.00000
     17       9.7459      0.73677
     18      12.2189      0.00000
     19      13.2912      0.00000
     20      14.2479      0.00000
     21      14.4314      0.00000
     22      14.6728      0.00000

 k-point    11 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.0921      2.00000
      2      -9.7225      2.00000
      3      -7.6259      2.00000
      4      -3.7303      2.00000
      5      -1.3625      2.00000
      6      -0.9925      2.00000
      7       1.1775      2.00000
      8       2.3908      2.00000
      9       2.5111      2.00000
     10       2.9147      2.00000
     11       3.7615      2.00000
     12       4.3127      2.00000
     13       5.1007      2.00000
     14       7.1221      2.00000
     15       7.3506      2.00000
     16      10.3040      0.00000
     17      10.7967      0.00000
     18      11.4735      0.00000
     19      12.1293      0.00000
     20      12.7360      0.00000
     21      14.2718      0.00000
     22      15.4327      0.00000

 k-point    12 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2213      2.00000
      2      -9.4453      2.00000
      3      -7.1003      2.00000
      4      -5.8645      2.00000
      5      -0.5360      2.00000
      6       0.0555      2.00000
      7       1.1352      2.00000
      8       1.7111      2.00000
      9       2.8750      2.00000
     10       4.2221      2.00000
     11       5.1899      2.00000
     12       5.3759      2.00000
     13       5.7314      2.00000
     14       7.1005      2.00000
     15       7.7208      2.00000
     16       7.7748      2.00000
     17       8.4758      2.00000
     18       8.7805      2.00000
     19       9.6870      1.38068
     20      11.5033      0.00000
     21      16.4540      0.00000
     22      16.8100      0.00000

 k-point    13 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.5290      2.00000
      2      -9.0237      2.00000
      3      -6.5725      2.00000
      4      -5.0772      2.00000
      5      -2.7381      2.00000
      6      -1.2276      2.00000
      7       1.1390      2.00000
      8       2.3706      2.00000
      9       3.1824      2.00000
     10       3.3978      2.00000
     11       3.9425      2.00000
     12       4.9007      2.00000
     13       5.1445      2.00000
     14       5.5508      2.00000
     15       8.5858      2.00000
     16      10.6055      0.00000
     17      11.4325      0.00000
     18      12.4273      0.00000
     19      12.4370      0.00000
     20      12.7111      0.00000
     21      13.8968      0.00000
     22      14.3242      0.00000

 k-point    14 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.5125      2.00000
      2      -9.6524      2.00000
      3      -4.1347      2.00000
      4      -3.7097      2.00000
      5      -3.4266      2.00000
      6      -3.2707      2.00000
      7      -0.6255      2.00000
      8      -0.5478      2.00000
      9       3.4926      2.00000
     10       3.9194      2.00000
     11       4.8201      2.00000
     12       5.7698      2.00000
     13       6.0062      2.00000
     14       6.3930      2.00000
     15      10.0657      0.00000
     16      11.8485      0.00000
     17      11.8838      0.00000
     18      12.1491      0.00000
     19      12.8393      0.00000
     20      13.2114      0.00000
     21      14.3493      0.00000
     22      14.5997      0.00000

 k-point    15 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.5899      2.00000
      2      -9.4000      2.00000
      3      -6.6843      2.00000
      4      -5.0651      2.00000
      5      -3.6120      2.00000
      6      -3.4209      2.00000
      7       1.1266      2.00000
      8       2.6937      2.00000
      9       2.9047      2.00000
     10       3.8322      2.00000
     11       4.8697      2.00000
     12       5.9861      2.00000
     13       6.0340      2.00000
     14       6.2620      2.00000
     15      10.6224      0.00000
     16      11.6946      0.00000
     17      12.0082      0.00000
     18      12.5010      0.00000
     19      12.7652      0.00000
     20      12.9455      0.00000
     21      13.9893      0.00000
     22      14.3427      0.00000

 k-point    16 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.2556      2.00000
      2      -8.6411      2.00000
      3      -7.5378      2.00000
      4      -7.5318      2.00000
      5      -1.9376      2.00000
      6      -0.8519      2.00000
      7       0.3473      2.00000
      8       2.0380      2.00000
      9       2.3553      2.00000
     10       4.0031      2.00000
     11       5.6968      2.00000
     12       6.6330      2.00000
     13       7.4926      2.00000
     14       7.9170      2.00000
     15       8.1735      2.00000
     16       8.2412      2.00000
     17       9.0292      2.00000
     18      10.6401      0.00000
     19      12.1931      0.00000
     20      12.4589      0.00000
     21      15.3487      0.00000
     22      15.4902      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
  6.109   9.279   0.003  -0.000   0.000   0.004  -0.000   0.000
  9.279  14.086   0.004  -0.000   0.000   0.006  -0.000   0.000
  0.003   0.004  -2.040   0.000  -0.000  -3.430   0.000  -0.000
 -0.000  -0.000   0.000  -2.038  -0.000   0.000  -3.426  -0.000
  0.000   0.000  -0.000  -0.000  -2.039  -0.000  -0.000  -3.427
  0.004   0.006  -3.430   0.000  -0.000  -5.565   0.000  -0.000
 -0.000  -0.000   0.000  -3.426  -0.000   0.000  -5.557  -0.000
  0.000   0.000  -0.000  -0.000  -3.427  -0.000  -0.000  -5.561
 total augmentation occupancy for first ion, spin component:           1
  2.690  -0.603   0.115   0.000   0.000  -0.061  -0.000  -0.000
 -0.603   0.202  -0.087   0.000   0.000   0.027  -0.000  -0.000
  0.115  -0.087   1.778  -0.000  -0.000  -0.470  -0.000   0.000
  0.000   0.000  -0.000   2.612   0.016   0.000  -0.691  -0.044
  0.000   0.000  -0.000   0.016   2.350   0.000  -0.044  -0.607
 -0.061   0.027  -0.470   0.000   0.000   0.138   0.000   0.000
 -0.000  -0.000  -0.000  -0.691  -0.044   0.000   0.198   0.020
 -0.000  -0.000   0.000  -0.044  -0.607   0.000   0.020   0.173


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


    CHARGE:  cpu time    0.0439: real time    0.0439
    FORLOC:  cpu time    0.0043: real time    0.0043
    FORNL :  cpu time    0.0867: real time    0.0867
    STRESS:  cpu time    0.2776: real time    0.2776
    FORCOR:  cpu time    0.0420: real time    0.0420
    FORHAR:  cpu time    0.0108: real time    0.0108
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.42613   119.42613   119.42613
  Ewald    -484.18408  -564.63931  -447.27848     0.00000     0.00000   -18.81721
  Hartree    57.19654    25.15721    65.53170    -0.00000    -0.00000   -25.77242
  E(xc)    -123.10342  -123.15081  -122.97414    -0.00000    -0.00000     0.19617
  Local     -49.32937    63.46422   -91.40613     0.00000     0.00000    38.66769
  n-local   -36.84804   -36.08349   -34.52580    -0.13092     0.07069    -0.06801
  augment     3.86378     3.77053     3.58956    -0.00000    -0.00000     0.30888
  Kinetic   525.83958   513.27242   499.65467    -0.69209    -2.03739   -11.30143
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.86112     1.21691    -7.98248     0.00000     0.00000   -16.78633
  in kB     432.22032    40.89631  -268.26508     0.00000     0.00000  -564.13408
  external pressure =       68.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  1.160320640     0.304026308  0.000000000 -0.088251468
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     1.160320640  0.000000000  3.997304605    -0.088251468  0.000000000  0.275785838

  length of vectors
     3.807129429  3.626002000  4.162305622     0.316575927  0.275785838  0.289561997


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.215E-07 0.127E+02 -.178E-08   -.213E-13 -.136E+02 -.355E-14   -.360E-17 0.216E+01 0.233E-17   -.597E-15 -.134E-03 0.103E-14
   -.215E-07 0.127E+02 -.178E-08   -.213E-13 -.136E+02 -.355E-14   0.183E-16 0.216E+01 0.244E-17   -.337E-16 -.134E-03 0.148E-14
   -.215E-07 0.127E+02 -.178E-08   -.213E-13 -.136E+02 -.355E-14   0.296E-17 0.216E+01 0.930E-18   0.299E-14 -.134E-03 0.115E-14
   -.215E-07 0.127E+02 -.178E-08   -.213E-13 -.136E+02 -.355E-14   -.772E-17 0.216E+01 0.317E-17   0.287E-14 -.134E-03 0.107E-14
   0.103E-06 -.894E+01 0.389E-06   0.174E-13 0.136E+02 0.700E-14   0.250E-17 -.588E+01 -.238E-17   0.621E-14 -.233E-03 -.228E-14
   0.103E-06 -.894E+01 0.389E-06   0.189E-13 0.136E+02 0.515E-14   0.257E-18 -.588E+01 0.321E-17   0.533E-14 -.233E-03 0.249E-14
   0.103E-06 -.894E+01 0.389E-06   0.251E-13 0.136E+02 -.804E-16   -.117E-16 -.588E+01 0.178E-17   -.698E-14 -.233E-03 -.362E-14
   0.103E-06 -.894E+01 0.389E-06   0.249E-13 0.136E+02 0.272E-14   -.888E-17 -.588E+01 -.507E-17   -.460E-14 -.233E-03 -.763E-14
 -----------------------------------------------------------------------------------------------
   0.328E-06 0.149E+02 0.155E-05   0.105E-14 0.533E-14 0.583E-15   -.790E-17 -.149E+02 0.641E-17   0.520E-14 -.147E-02 -.630E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.59829      0.07782      0.64470        -0.000000      1.249408     -0.000000
      1.17845      1.89082      2.64336         0.000000      1.249408     -0.000000
      2.99145      0.07782      3.22352        -0.000000      1.249408     -0.000000
      2.41129      1.89082      1.22486         0.000000      1.249408     -0.000000
      2.37503      1.73518      3.93276         0.000000     -1.249408     -0.000000
      1.79487      3.54819      1.93411        -0.000000     -1.249408      0.000000
      3.60787      1.73518      2.51427        -0.000000     -1.249408     -0.000000
      4.18803      3.54819      4.51292         0.000000     -1.249408      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000108      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -46.74923986 eV

  energy  without entropy=      -46.74107549  energy(sigma->0) =      -46.74515768
 
 d Force = 0.9810512E+01[-0.375E+01, 0.234E+02]  d Energy = 0.1310158E+01 0.850E+01
 d Force = 0.1795452E+03[ 0.408E+02, 0.318E+03]  d Ewald  = 0.1676116E+03 0.119E+02


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


    POTLOK:  cpu time    0.0419: real time    0.0419


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


 Steepest descent step on ions:
 trial-energy change:   -1.310158  1 .order   -9.810512  -23.373584    3.752560
  (g-gl).g = 0.234E+02      g.g   = 0.234E+02  gl.gl    = 0.000E+00
 g(Force)  = 0.234E+02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.86166  (harmonic =   0.86166) maximal distance =0.32349719
 next E    =   -55.509153   (d E  = -10.07007)


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


    WAVPRE:  cpu time    0.0129: real time    0.0129
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0163: real time    0.0163
     LOOP+:  cpu time    6.4915: real time    6.4931


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


    POTLOK:  cpu time    0.0400: real time    0.0400
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.3826: real time    0.3827
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0442: real time    0.0442
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4715: real time    0.4717

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.4673737E+00  (-0.5113325E+01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5307344 magnetization 

 Broyden mixing:
  rms(total) = 0.14101E+00    rms(broyden)= 0.14098E+00
  rms(prec ) = 0.21352E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1488.46831249
  -Hartree energ DENC   =      -151.77322329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.39960449
  PAW double counting   =      2162.31973103    -2164.08466927
  entropy T*S    EENTRO =        -0.01058267
  eigenvalues    EBANDS =        21.14307299
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.21661344 eV

  energy without entropy =      -47.20603076  energy(sigma->0) =      -47.21132210


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




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


    POTLOK:  cpu time    0.0415: real time    0.0415
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4911: real time    0.4911
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0440: real time    0.0440
    MIXING:  cpu time    0.0012: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5815: real time    0.5815

 eigenvalue-minimisations  :   950
 total energy-change (2. order) :-0.1373625E+00  (-0.1437587E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5410523 magnetization 

 Broyden mixing:
  rms(total) = 0.50897E-01    rms(broyden)= 0.50891E-01
  rms(prec ) = 0.11107E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9686
  0.9686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1488.46831249
  -Hartree energ DENC   =      -151.54363068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.38529490
  PAW double counting   =      2198.40967713    -2200.17724746
  entropy T*S    EENTRO =        -0.01046113
  eigenvalues    EBANDS =        20.79293806
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.35397590 eV

  energy without entropy =      -47.34351477  energy(sigma->0) =      -47.34874534


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




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


    POTLOK:  cpu time    0.0416: real time    0.0416
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4397: real time    0.4399
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0440: real time    0.0440
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5303: real time    0.5304

 eigenvalue-minimisations  :   820
 total energy-change (2. order) : 0.2759814E-02  (-0.1158623E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5398553 magnetization 

 Broyden mixing:
  rms(total) = 0.30484E-01    rms(broyden)= 0.30484E-01
  rms(prec ) = 0.63539E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5925
  0.9767  2.2084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1488.46831249
  -Hartree energ DENC   =      -151.96535310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.41539391
  PAW double counting   =      2206.52982577    -2208.30695199
  entropy T*S    EENTRO =        -0.01062748
  eigenvalues    EBANDS =        21.19704353
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.35121608 eV

  energy without entropy =      -47.34058860  energy(sigma->0) =      -47.34590234


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




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


    POTLOK:  cpu time    0.0417: real time    0.0417
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.5041: real time    0.5041
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0474: real time    0.0474
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5982: real time    0.5982

 eigenvalue-minimisations  :   958
 total energy-change (2. order) : 0.1026358E-02  (-0.5815813E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5387722 magnetization 

 Broyden mixing:
  rms(total) = 0.73245E-02    rms(broyden)= 0.73243E-02
  rms(prec ) = 0.14796E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5221
  2.3123  1.1269  1.1269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1488.46831249
  -Hartree energ DENC   =      -152.37770917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.44591667
  PAW double counting   =      2217.94759432    -2219.73601676
  entropy T*S    EENTRO =        -0.01076945
  eigenvalues    EBANDS =        21.59134139
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.35018973 eV

  energy without entropy =      -47.33942028  energy(sigma->0) =      -47.34480500


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




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


    POTLOK:  cpu time    0.0433: real time    0.0433
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4394: real time    0.4395
       DOS:  cpu time    0.0004: real time    0.0003
    CHARGE:  cpu time    0.0457: real time    0.0457
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5335: real time    0.5336

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.2462010E-04  (-0.1043909E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5391874 magnetization 

 Broyden mixing:
  rms(total) = 0.42881E-02    rms(broyden)= 0.42879E-02
  rms(prec ) = 0.72006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4781
  2.6271  0.8587  1.2133  1.2133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1488.46831249
  -Hartree energ DENC   =      -152.28870891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.43993852
  PAW double counting   =      2220.19263860    -2221.98021295
  entropy T*S    EENTRO =        -0.01072522
  eigenvalues    EBANDS =        21.50740232
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.35021435 eV

  energy without entropy =      -47.33948913  energy(sigma->0) =      -47.34485174


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




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


    POTLOK:  cpu time    0.0431: real time    0.0431
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4718: real time    0.4718
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0440: real time    0.0440
    MIXING:  cpu time    0.0012: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5640: real time    0.5640

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.2730135E-06  (-0.2222155E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5390590 magnetization 

 Broyden mixing:
  rms(total) = 0.20802E-02    rms(broyden)= 0.20802E-02
  rms(prec ) = 0.40100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5091
  2.6353  1.0063  1.0063  1.5680  1.3296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1488.46831249
  -Hartree energ DENC   =      -152.32125259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.44245899
  PAW double counting   =      2221.65522715    -2223.44309376
  entropy T*S    EENTRO =        -0.01073323
  eigenvalues    EBANDS =        21.53772608
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.35021407 eV

  energy without entropy =      -47.33948085  energy(sigma->0) =      -47.34484746


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




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


    POTLOK:  cpu time    0.0417: real time    0.0417
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.5188: real time    0.5191
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0480: real time    0.0481
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    0.6136: real time    0.6139

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.6952984E-05  (-0.1987840E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5391289 magnetization 

 Broyden mixing:
  rms(total) = 0.27080E-03    rms(broyden)= 0.27077E-03
  rms(prec ) = 0.45142E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5396
  2.4935  1.8039  1.4826  1.4826  0.9874  0.9874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1488.46831249
  -Hartree energ DENC   =      -152.30157841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.44119306
  PAW double counting   =      2222.43619725    -2224.22343401
  entropy T*S    EENTRO =        -0.01072260
  eigenvalues    EBANDS =        21.51868430
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.35020712 eV

  energy without entropy =      -47.33948452  energy(sigma->0) =      -47.34484582


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




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


    POTLOK:  cpu time    0.0461: real time    0.0461
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    0.3804: real time    0.3804
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4306: real time    0.4306

 eigenvalue-minimisations  :   618
 total energy-change (2. order) :-0.2633888E-06  (-0.3665055E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5391289 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1488.46831249
  -Hartree energ DENC   =      -152.29704769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.44085929
  PAW double counting   =      2222.42250778    -2224.20958273
  entropy T*S    EENTRO =        -0.01072148
  eigenvalues    EBANDS =        21.51432415
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.35020738 eV

  energy without entropy =      -47.33948591  energy(sigma->0) =      -47.34484665


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -25.0785       2 -25.0785       3 -25.0785       4 -25.0785       5 -61.1352
       6 -61.1352       7 -61.1352       8 -61.1352
 
 
 
 E-fermi :  10.0619     XC(G=0): -13.2600     alpha+bet :-16.6022

 Fermi energy:        10.0619108723

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.4196      2.00000
      2      -8.2768      2.00000
      3      -4.6646      2.00000
      4      -3.5055      2.00000
      5      -2.3055      2.00000
      6      -0.7676      2.00000
      7      -0.6084      2.00000
      8       0.3420      2.00000
      9       2.1527      2.00000
     10       4.2145      2.00000
     11       4.3694      2.00000
     12       4.5107      2.00000
     13       4.9851      2.00000
     14       5.0351      2.00000
     15       6.3614      2.00000
     16       8.9913      2.00000
     17       9.0643      2.00000
     18      10.0751      0.85242
     19      12.9861      0.00000
     20      13.9189      0.00000
     21      14.7140      0.00000
     22      14.7314      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.4062      2.00000
      2      -8.5389      2.00000
      3      -7.0542      2.00000
      4      -5.1399      2.00000
      5      -2.1202      2.00000
      6       0.8348      2.00000
      7       0.8936      2.00000
      8       1.1955      2.00000
      9       1.8098      2.00000
     10       3.2351      2.00000
     11       4.3135      2.00000
     12       4.3496      2.00000
     13       4.8913      2.00000
     14       6.4445      2.00000
     15       6.9805      2.00000
     16       9.8398      1.99832
     17      10.1577      0.17535
     18      10.8097      0.00000
     19      11.3889      0.00000
     20      12.9072      0.00000
     21      14.4564      0.00000
     22      16.4909      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.1841      2.00000
      2      -9.0487      2.00000
      3      -8.0919      2.00000
      4      -6.5252      2.00000
      5      -0.5145      2.00000
      6      -0.1925      2.00000
      7       0.7303      2.00000
      8       1.6886      2.00000
      9       3.1160      2.00000
     10       3.3376      2.00000
     11       4.4648      2.00000
     12       5.7825      2.00000
     13       5.9043      2.00000
     14       6.4748      2.00000
     15       7.1883      2.00000
     16       8.4607      2.00000
     17       8.7455      2.00000
     18      10.1015      0.57518
     19      10.5101      0.00000
     20      11.7080      0.00000
     21      15.9694      0.00000
     22      16.9693      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.0104      2.00000
      2      -7.5832      2.00000
      3      -6.6594      2.00000
      4      -5.6302      2.00000
      5      -1.1856      2.00000
      6      -0.8152      2.00000
      7       1.9096      2.00000
      8       1.9823      2.00000
      9       3.0934      2.00000
     10       3.3315      2.00000
     11       3.6647      2.00000
     12       4.2907      2.00000
     13       4.3029      2.00000
     14       5.1744      2.00000
     15       6.3365      2.00000
     16       8.8179      2.00000
     17       9.4304      2.00000
     18      10.5614      0.00000
     19      11.4292      0.00000
     20      12.8576      0.00000
     21      14.7893      0.00000
     22      16.2940      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.4801      2.00000
      2      -9.8235      2.00000
      3      -3.9970      2.00000
      4      -3.4035      2.00000
      5      -2.1660      2.00000
      6      -0.4361      2.00000
      7      -0.4293      2.00000
      8      -0.0891      2.00000
      9       1.3559      2.00000
     10       2.8627      2.00000
     11       3.0539      2.00000
     12       3.2969      2.00000
     13       4.4659      2.00000
     14       5.2008      2.00000
     15       7.6312      2.00000
     16      10.6078      0.00000
     17      12.0588      0.00000
     18      12.5741      0.00000
     19      14.2072      0.00000
     20      14.5526      0.00000
     21      14.8270      0.00000
     22      15.6901      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5675      2.00000
      2      -9.2887      2.00000
      3      -6.3167      2.00000
      4      -5.4001      2.00000
      5      -3.1327      2.00000
      6      -1.8282      2.00000
      7       0.1229      2.00000
      8       1.0007      2.00000
      9       2.1353      2.00000
     10       3.3457      2.00000
     11       3.8347      2.00000
     12       5.5235      2.00000
     13       6.6719      2.00000
     14       6.8939      2.00000
     15       9.2034      2.00000
     16      11.0899      0.00000
     17      11.7627      0.00000
     18      11.8798      0.00000
     19      12.4431      0.00000
     20      12.5996      0.00000
     21      15.2412      0.00000
     22      15.6051      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.2796      2.00000
      2      -8.4608      2.00000
      3      -7.9855      2.00000
      4      -7.7540      2.00000
      5      -2.1545      2.00000
      6      -1.6861      2.00000
      7      -0.8770      2.00000
      8       0.6393      2.00000
      9       3.6309      2.00000
     10       5.3163      2.00000
     11       6.0039      2.00000
     12       6.8221      2.00000
     13       7.0390      2.00000
     14       7.4156      2.00000
     15       7.9398      2.00000
     16       7.9926      2.00000
     17       9.5967      2.00000
     18      11.9414      0.00000
     19      11.9510      0.00000
     20      12.6056      0.00000
     21      15.9998      0.00000
     22      16.2520      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.0528      2.00000
      2      -9.3285      2.00000
      3      -6.0615      2.00000
      4      -5.5522      2.00000
      5      -0.4019      2.00000
      6       0.1987      2.00000
      7       0.3484      2.00000
      8       0.7014      2.00000
      9       1.4238      2.00000
     10       2.2309      2.00000
     11       2.5202      2.00000
     12       3.1748      2.00000
     13       6.1971      2.00000
     14       6.8407      2.00000
     15       7.7626      2.00000
     16      10.8333      0.00000
     17      11.6319      0.00000
     18      11.8929      0.00000
     19      12.2367      0.00000
     20      12.5745      0.00000
     21      15.8154      0.00000
     22      16.1672      0.00000

 k-point     9 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.6138      2.00000
      2      -8.2330      2.00000
      3      -7.6688      2.00000
      4      -4.2904      2.00000
      5      -2.0866      2.00000
      6       0.5742      2.00000
      7       1.4330      2.00000
      8       1.6009      2.00000
      9       2.3633      2.00000
     10       2.9814      2.00000
     11       3.8320      2.00000
     12       4.6076      2.00000
     13       5.3080      2.00000
     14       6.1737      2.00000
     15       6.6959      2.00000
     16       8.0589      2.00000
     17      10.1272      0.35558
     18      10.2198      0.02559
     19      11.8978      0.00000
     20      12.5935      0.00000
     21      14.7565      0.00000
     22      15.2390      0.00000

 k-point    10 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.4365      2.00000
      2      -9.7388      2.00000
      3      -4.6679      2.00000
      4      -4.2263      2.00000
      5      -2.3952      2.00000
      6      -0.6395      2.00000
      7       0.1017      2.00000
      8       0.5388      2.00000
      9       1.0859      2.00000
     10       3.0867      2.00000
     11       4.2911      2.00000
     12       4.4472      2.00000
     13       5.4312      2.00000
     14       6.2971      2.00000
     15       8.5906      2.00000
     16       9.7979      1.99981
     17      10.3838      0.00001
     18      12.1834      0.00000
     19      13.2929      0.00000
     20      14.2024      0.00000
     21      14.2664      0.00000
     22      14.5252      0.00000

 k-point    11 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.2993      2.00000
      2      -9.9414      2.00000
      3      -7.8130      2.00000
      4      -4.0560      2.00000
      5      -1.3774      2.00000
      6      -1.0093      2.00000
      7       0.9829      2.00000
      8       2.3290      2.00000
      9       2.3575      2.00000
     10       2.7332      2.00000
     11       3.5005      2.00000
     12       4.0347      2.00000
     13       5.1567      2.00000
     14       6.8282      2.00000
     15       7.8533      2.00000
     16      10.4402      0.00000
     17      10.9438      0.00000
     18      11.3760      0.00000
     19      12.1038      0.00000
     20      12.5004      0.00000
     21      14.6571      0.00000
     22      15.5134      0.00000

 k-point    12 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.3962      2.00000
      2      -9.6346      2.00000
      3      -7.3674      2.00000
      4      -6.2059      2.00000
      5      -0.5468      2.00000
      6       0.0087      2.00000
      7       1.0098      2.00000
      8       1.7116      2.00000
      9       2.6585      2.00000
     10       4.3004      2.00000
     11       5.1663      2.00000
     12       5.4450      2.00000
     13       5.5810      2.00000
     14       6.9767      2.00000
     15       7.3913      2.00000
     16       7.4848      2.00000
     17       8.3919      2.00000
     18       8.8394      2.00000
     19       9.7481      1.99999
     20      11.6966      0.00000
     21      16.4245      0.00000
     22      17.1786      0.00000

 k-point    13 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.7306      2.00000
      2      -9.2855      2.00000
      3      -6.7869      2.00000
      4      -5.3449      2.00000
      5      -2.7129      2.00000
      6      -1.2291      2.00000
      7       1.0901      2.00000
      8       2.2965      2.00000
      9       2.9464      2.00000
     10       3.2187      2.00000
     11       3.6473      2.00000
     12       4.7713      2.00000
     13       5.0187      2.00000
     14       5.5413      2.00000
     15       8.6934      2.00000
     16      10.9292      0.00000
     17      10.9524      0.00000
     18      12.1959      0.00000
     19      12.5442      0.00000
     20      12.5589      0.00000
     21      13.8744      0.00000
     22      14.3950      0.00000

 k-point    14 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.7319      2.00000
      2      -9.9138      2.00000
      3      -4.0914      2.00000
      4      -3.9642      2.00000
      5      -3.6953      2.00000
      6      -3.2554      2.00000
      7      -0.8158      2.00000
      8      -0.7624      2.00000
      9       3.4704      2.00000
     10       3.8396      2.00000
     11       4.5213      2.00000
     12       5.6888      2.00000
     13       5.7030      2.00000
     14       6.2711      2.00000
     15      10.2295      0.01776
     16      11.6365      0.00000
     17      12.1377      0.00000
     18      12.4454      0.00000
     19      12.9967      0.00000
     20      13.3299      0.00000
     21      14.3697      0.00000
     22      14.5252      0.00000

 k-point    15 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.8300      2.00000
      2      -9.6499      2.00000
      3      -6.8980      2.00000
      4      -5.3383      2.00000
      5      -3.5759      2.00000
      6      -3.3920      2.00000
      7       1.0056      2.00000
      8       2.5171      2.00000
      9       2.8468      2.00000
     10       3.7852      2.00000
     11       4.7017      2.00000
     12       5.6840      2.00000
     13       5.8651      2.00000
     14       5.9159      2.00000
     15      10.8907      0.00000
     16      11.7161      0.00000
     17      11.7657      0.00000
     18      12.4829      0.00000
     19      12.8668      0.00000
     20      12.9006      0.00000
     21      14.1986      0.00000
     22      14.4481      0.00000

 k-point    16 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.4550      2.00000
      2      -8.8603      2.00000
      3      -7.8060      2.00000
      4      -7.7901      2.00000
      5      -1.9046      2.00000
      6      -0.8471      2.00000
      7       0.3194      2.00000
      8       2.0117      2.00000
      9       2.2948      2.00000
     10       3.9792      2.00000
     11       5.4267      2.00000
     12       6.4274      2.00000
     13       7.2009      2.00000
     14       7.6277      2.00000
     15       7.8354      2.00000
     16       7.9402      2.00000
     17       9.1987      2.00000
     18      10.9286      0.00000
     19      11.9344      0.00000
     20      12.4174      0.00000
     21      15.5025      0.00000
     22      15.6642      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
  6.107   9.277   0.005  -0.000  -0.000   0.008  -0.000  -0.000
  9.277  14.082   0.007  -0.000  -0.000   0.012  -0.000  -0.000
  0.005   0.007  -2.038   0.000  -0.000  -3.425   0.000  -0.000
 -0.000  -0.000   0.000  -2.036  -0.000   0.000  -3.422   0.000
 -0.000  -0.000  -0.000  -0.000  -2.037  -0.000   0.000  -3.423
  0.008   0.012  -3.425   0.000  -0.000  -5.556   0.000  -0.000
 -0.000  -0.000   0.000  -3.422   0.000   0.000  -5.550   0.001
 -0.000  -0.000  -0.000   0.000  -3.423  -0.000   0.001  -5.553
 total augmentation occupancy for first ion, spin component:           1
  2.756  -0.638   0.232   0.000   0.000  -0.115   0.000  -0.000
 -0.638   0.215  -0.158   0.000  -0.000   0.050   0.000   0.000
  0.232  -0.158   2.030  -0.000   0.000  -0.542   0.000   0.000
  0.000   0.000  -0.000   2.627  -0.055  -0.000  -0.704  -0.016
  0.000  -0.000   0.000  -0.055   2.366   0.000  -0.016  -0.619
 -0.115   0.050  -0.542  -0.000   0.000   0.161   0.000   0.000
  0.000   0.000   0.000  -0.704  -0.016   0.000   0.204   0.010
 -0.000   0.000   0.000  -0.016  -0.619   0.000   0.010   0.178


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


    CHARGE:  cpu time    0.0447: real time    0.0447
    FORLOC:  cpu time    0.0043: real time    0.0043
    FORNL :  cpu time    0.0871: real time    0.0872
    STRESS:  cpu time    0.2771: real time    0.2771
    FORCOR:  cpu time    0.0420: real time    0.0420
    FORHAR:  cpu time    0.0109: real time    0.0109
    MIXING:  cpu time    0.0013: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.42613   119.42613   119.42613
  Ewald    -488.63200  -551.40147  -448.43706    -0.00000    -0.00000   -36.19700
  Hartree    58.04085    27.07080    67.19400    -0.00000    -0.00000   -28.89200
  E(xc)    -123.37771  -123.47423  -123.23759    -0.00000    -0.00000     0.16177
  Local     -46.28153    48.51536   -91.56446    -0.00000    -0.00000    56.31104
  n-local   -37.63868   -37.74854   -35.23848     0.01006     0.07054    -0.60268
  augment     3.82977     3.77053     3.52548     0.00000    -0.00000     0.36444
  Kinetic   527.10167   516.70389   500.59006    -0.63277    -2.09986    -7.72758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.46850     2.86248    -7.74192     0.00000     0.00000   -16.58201
  in kB     419.02558    96.19876  -260.18086     0.00000     0.00000  -557.26750
  external pressure =       85.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  1.160320640     0.304026308  0.000000000 -0.088251468
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     1.160320640  0.000000000  3.997304605    -0.088251468  0.000000000  0.275785838

  length of vectors
     3.807129429  3.626002000  4.162305622     0.316575927  0.275785838  0.289561997


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.156E-07 0.216E+02 0.259E-08   0.178E-13 -.233E+02 0.711E-14   -.820E-17 0.327E+01 0.236E-17   -.480E-15 -.389E-03 0.102E-14
   -.156E-07 0.216E+02 0.259E-08   0.178E-13 -.233E+02 0.711E-14   0.465E-17 0.327E+01 0.136E-16   -.435E-15 -.389E-03 0.969E-15
   -.156E-07 0.216E+02 0.259E-08   0.213E-13 -.233E+02 0.711E-14   0.883E-17 0.327E+01 -.648E-17   0.205E-14 -.389E-03 0.378E-15
   -.156E-07 0.216E+02 0.259E-08   0.213E-13 -.233E+02 0.711E-14   0.376E-17 0.327E+01 -.633E-17   0.209E-14 -.389E-03 0.404E-15
   0.884E-07 -.154E+02 0.325E-06   -.215E-13 0.233E+02 -.359E-14   0.660E-18 -.940E+01 0.376E-18   -.167E-14 0.132E-02 0.127E-14
   0.884E-07 -.154E+02 0.325E-06   -.201E-13 0.233E+02 -.552E-14   -.194E-17 -.940E+01 0.340E-17   -.378E-14 0.132E-02 0.592E-14
   0.884E-07 -.154E+02 0.325E-06   -.174E-13 0.233E+02 -.106E-13   0.672E-18 -.940E+01 -.767E-18   0.391E-14 0.132E-02 -.481E-14
   0.884E-07 -.154E+02 0.325E-06   -.181E-13 0.233E+02 -.816E-14   0.726E-17 -.940E+01 0.229E-17   0.518E-14 0.132E-02 -.927E-14
 -----------------------------------------------------------------------------------------------
   0.291E-06 0.245E+02 0.131E-05   0.105E-14 0.711E-14 0.584E-15   0.157E-16 -.245E+02 0.842E-17   0.685E-14 0.373E-02 -.412E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.59829      0.12975      0.64470        -0.000000      1.553072      0.000000
      1.17845      1.94275      2.64336         0.000000      1.553072      0.000000
      2.99145      0.12975      3.22352        -0.000000      1.553072      0.000000
      2.41129      1.94275      1.22486        -0.000000      1.553072      0.000000
      2.37503      1.68325      3.93276        -0.000000     -1.553072     -0.000000
      1.79487      3.49625      1.93411         0.000000     -1.553072     -0.000000
      3.60787      1.68325      2.51427         0.000000     -1.553072      0.000000
      4.18803      3.49625      4.51292        -0.000000     -1.553072      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000025      0.000001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -47.35020738 eV

  energy  without entropy=      -47.33948591  energy(sigma->0) =      -47.34484665
 
 d Force = 0.5822043E+00[ 0.645E+00, 0.519E+00]  d Energy = 0.6009675E+00-0.188E-01
 d Force =-0.7657683E+01[-0.968E+01,-0.564E+01]  d Ewald  =-0.7631236E+01-0.264E-01


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


    POTLOK:  cpu time    0.0417: real time    0.0417


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




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


    WAVPRE:  cpu time    0.0127: real time    0.0127
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0161: real time    0.0161
     LOOP+:  cpu time    4.8673: real time    4.8680


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


    POTLOK:  cpu time    0.0404: real time    0.0404
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    0.3950: real time    0.3950
       DOS:  cpu time    0.0004: real time    0.0003
    CHARGE:  cpu time    0.0434: real time    0.0434
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4835: real time    0.4835

 eigenvalue-minimisations  :   728
 total energy-change (2. order) :-0.5828800E+00  (-0.5620907E+01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5406555 magnetization 

 Broyden mixing:
  rms(total) = 0.16884E+00    rms(broyden)= 0.16880E+00
  rms(prec ) = 0.25016E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1476.10784875
  -Hartree energ DENC   =      -158.42389579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.73614939
  PAW double counting   =      2222.45499995    -2224.24209832
  entropy T*S    EENTRO =        -0.00504262
  eigenvalues    EBANDS =        14.39688326
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -47.93308710 eV

  energy without entropy =      -47.92804448  energy(sigma->0) =      -47.93056579


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




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


    POTLOK:  cpu time    0.0413: real time    0.0413
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4888: real time    0.4890
       DOS:  cpu time    0.0004: real time    0.0003
    CHARGE:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5761: real time    0.5762

 eigenvalue-minimisations  :   958
 total energy-change (2. order) :-0.1444875E+00  (-0.1519186E+00)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5509729 magnetization 

 Broyden mixing:
  rms(total) = 0.65671E-01    rms(broyden)= 0.65666E-01
  rms(prec ) = 0.13573E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0791
  1.0791

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1476.10784875
  -Hartree energ DENC   =      -158.76836675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.76467672
  PAW double counting   =      2272.80624377    -2274.59960606
  entropy T*S    EENTRO =        -0.00520172
  eigenvalues    EBANDS =        14.57476245
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.07757455 eV

  energy without entropy =      -48.07237284  energy(sigma->0) =      -48.07497369


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




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


    POTLOK:  cpu time    0.0414: real time    0.0414
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4142: real time    0.4142
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0421: real time    0.0421
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5028: real time    0.5028

 eigenvalue-minimisations  :   810
 total energy-change (2. order) : 0.4437968E-02  (-0.1172335E-02)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5500524 magnetization 

 Broyden mixing:
  rms(total) = 0.36724E-01    rms(broyden)= 0.36723E-01
  rms(prec ) = 0.73221E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6313
  0.9881  2.2746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1476.10784875
  -Hartree energ DENC   =      -159.32100270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.80411948
  PAW double counting   =      2293.85795919    -2295.66491153
  entropy T*S    EENTRO =        -0.00543504
  eigenvalues    EBANDS =        15.10621700
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.07313658 eV

  energy without entropy =      -48.06770154  energy(sigma->0) =      -48.07041906


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




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


    POTLOK:  cpu time    0.0436: real time    0.0436
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4746: real time    0.4746
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5658: real time    0.5659

 eigenvalue-minimisations  :   934
 total energy-change (2. order) : 0.1357499E-02  (-0.5920475E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5496152 magnetization 

 Broyden mixing:
  rms(total) = 0.74207E-02    rms(broyden)= 0.74204E-02
  rms(prec ) = 0.14361E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6245
  2.4439  1.0630  1.3666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1476.10784875
  -Hartree energ DENC   =      -159.78933393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.83892136
  PAW double counting   =      2320.46608401    -2322.28729287
  entropy T*S    EENTRO =        -0.00563518
  eigenvalues    EBANDS =        15.55556049
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.07177908 eV

  energy without entropy =      -48.06614391  energy(sigma->0) =      -48.06896150


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




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


    POTLOK:  cpu time    0.0429: real time    0.0429
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4419: real time    0.4419
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5327: real time    0.5327

 eigenvalue-minimisations  :   860
 total energy-change (2. order) :-0.2527932E-04  (-0.9545536E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5496657 magnetization 

 Broyden mixing:
  rms(total) = 0.40214E-02    rms(broyden)= 0.40212E-02
  rms(prec ) = 0.68232E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5121
  2.5986  0.8963  1.2768  1.2768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1476.10784875
  -Hartree energ DENC   =      -159.71975944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.83461396
  PAW double counting   =      2325.04220906    -2326.86294775
  entropy T*S    EENTRO =        -0.00557183
  eigenvalues    EBANDS =        15.48973460
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.07180436 eV

  energy without entropy =      -48.06623253  energy(sigma->0) =      -48.06901845


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




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


    POTLOK:  cpu time    0.0428: real time    0.0428
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4665: real time    0.4666
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0431: real time    0.0431
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5577: real time    0.5577

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.6516721E-05  (-0.2229961E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5495583 magnetization 

 Broyden mixing:
  rms(total) = 0.14669E-02    rms(broyden)= 0.14669E-02
  rms(prec ) = 0.28187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5392
  2.5885  1.7876  1.0741  1.1228  1.1228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1476.10784875
  -Hartree energ DENC   =      -159.73760644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.83630931
  PAW double counting   =      2327.39473470    -2329.21526536
  entropy T*S    EENTRO =        -0.00555837
  eigenvalues    EBANDS =        15.50567129
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.07179785 eV

  energy without entropy =      -48.06623948  energy(sigma->0) =      -48.06901866


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




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


    POTLOK:  cpu time    0.0439: real time    0.0439
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.4938: real time    0.4938
       DOS:  cpu time    0.0004: real time    0.0003
    CHARGE:  cpu time    0.0453: real time    0.0453
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5882: real time    0.5882

 eigenvalue-minimisations  :   954
 total energy-change (2. order) : 0.3842496E-05  (-0.1251513E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5496092 magnetization 

 Broyden mixing:
  rms(total) = 0.27134E-03    rms(broyden)= 0.27128E-03
  rms(prec ) = 0.47867E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5243
  2.5455  1.6728  1.0032  1.0032  1.4607  1.4607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1476.10784875
  -Hartree energ DENC   =      -159.71722890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.83501322
  PAW double counting   =      2327.70084011    -2329.52058723
  entropy T*S    EENTRO =        -0.00554402
  eigenvalues    EBANDS =        15.48579578
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.07179400 eV

  energy without entropy =      -48.06624998  energy(sigma->0) =      -48.06902199


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




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


    POTLOK:  cpu time    0.0607: real time    0.0608
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.3755: real time    0.3756
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4412: real time    0.4413

 eigenvalue-minimisations  :   626
 total energy-change (2. order) :-0.1341439E-06  (-0.2122095E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.5496092 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1476.10784875
  -Hartree energ DENC   =      -159.71752813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       111.83504691
  PAW double counting   =      2327.69775041    -2329.51731501
  entropy T*S    EENTRO =        -0.00554597
  eigenvalues    EBANDS =        15.48588062
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.07179414 eV

  energy without entropy =      -48.06624817  energy(sigma->0) =      -48.06902115


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -25.0408       2 -25.0408       3 -25.0408       4 -25.0408       5 -61.2548
       6 -61.2548       7 -61.2548       8 -61.2548
 
 
 
 E-fermi :  10.2540     XC(G=0): -13.2158     alpha+bet :-16.6022

 Fermi energy:        10.2539765571

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.6793      2.00000
      2      -8.7931      2.00000
      3      -5.0047      2.00000
      4      -3.8779      2.00000
      5      -2.2964      2.00000
      6      -1.1356      2.00000
      7      -0.7211      2.00000
      8      -0.1263      2.00000
      9       2.1617      2.00000
     10       3.8176      2.00000
     11       4.2867      2.00000
     12       4.8156      2.00000
     13       4.8643      2.00000
     14       4.9265      2.00000
     15       6.0999      2.00000
     16       8.8507      2.00000
     17       9.6688      2.00000
     18      10.6925      0.00000
     19      13.5466      0.00000
     20      13.5673      0.00000
     21      14.3784      0.00000
     22      15.2240      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.6847      2.00000
      2      -8.9813      2.00000
      3      -7.3734      2.00000
      4      -5.5637      2.00000
      5      -2.1151      2.00000
      6       0.7180      2.00000
      7       0.8256      2.00000
      8       0.8295      2.00000
      9       1.8275      2.00000
     10       3.1882      2.00000
     11       3.8367      2.00000
     12       4.1110      2.00000
     13       4.5490      2.00000
     14       6.0862      2.00000
     15       7.3022      2.00000
     16      10.4878      0.00094
     17      10.5427      0.00004
     18      10.7466      0.00000
     19      11.0401      0.00000
     20      12.6018      0.00000
     21      15.1879      0.00000
     22      15.7984      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -10.4639      2.00000
      2      -9.3689      2.00000
      3      -8.4632      2.00000
      4      -7.0229      2.00000
      5      -0.5193      2.00000
      6      -0.2120      2.00000
      7       0.7139      2.00000
      8       1.5101      2.00000
      9       3.0934      2.00000
     10       3.1331      2.00000
     11       4.1766      2.00000
     12       5.5933      2.00000
     13       5.6986      2.00000
     14       6.0882      2.00000
     15       7.4796      2.00000
     16       7.9765      2.00000
     17       8.2728      2.00000
     18      10.1677      1.77768
     19      10.8976      0.00000
     20      12.0000      0.00000
     21      15.9546      0.00000
     22      16.8317      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.2708      2.00000
      2      -8.1204      2.00000
      3      -6.9936      2.00000
      4      -6.0102      2.00000
      5      -1.2299      2.00000
      6      -0.8770      2.00000
      7       1.5851      2.00000
      8       1.9200      2.00000
      9       2.8726      2.00000
     10       2.9858      2.00000
     11       3.7153      2.00000
     12       4.2338      2.00000
     13       4.6850      2.00000
     14       4.7460      2.00000
     15       5.9005      2.00000
     16       8.6151      2.00000
     17      10.1207      1.94057
     18      11.0741      0.00000
     19      11.1829      0.00000
     20      12.5189      0.00000
     21      15.2158      0.00000
     22      15.2828      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.7777      2.00000
      2     -10.2131      2.00000
      3      -4.3842      2.00000
      4      -3.8235      2.00000
      5      -2.1608      2.00000
      6      -0.8476      2.00000
      7      -0.5159      2.00000
      8      -0.4503      2.00000
      9       1.2276      2.00000
     10       2.7056      2.00000
     11       2.9843      2.00000
     12       3.2300      2.00000
     13       4.5294      2.00000
     14       5.1636      2.00000
     15       7.7258      2.00000
     16      10.1201      1.94176
     17      12.4347      0.00000
     18      12.9958      0.00000
     19      13.8572      0.00000
     20      14.2126      0.00000
     21      15.1378      0.00000
     22      16.0565      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.8887      2.00000
      2      -9.6939      2.00000
      3      -6.6851      2.00000
      4      -5.8364      2.00000
      5      -3.0816      2.00000
      6      -1.8238      2.00000
      7       0.0962      2.00000
      8       0.9639      2.00000
      9       1.8618      2.00000
     10       2.9454      2.00000
     11       3.5766      2.00000
     12       5.3124      2.00000
     13       6.3688      2.00000
     14       6.7138      2.00000
     15       9.3380      2.00000
     16      10.7051      0.00000
     17      11.5465      0.00000
     18      12.2629      0.00000
     19      12.3087      0.00000
     20      12.6231      0.00000
     21      15.5893      0.00000
     22      15.6633      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1      -9.5997      2.00000
      2      -8.8295      2.00000
      3      -8.3907      2.00000
      4      -8.1646      2.00000
      5      -2.1018      2.00000
      6      -1.6567      2.00000
      7      -0.8631      2.00000
      8       0.6214      2.00000
      9       3.4847      2.00000
     10       5.2258      2.00000
     11       5.7089      2.00000
     12       6.4404      2.00000
     13       6.6152      2.00000
     14       6.9303      2.00000
     15       7.5385      2.00000
     16       7.5525      2.00000
     17       9.8520      2.00000
     18      11.7414      0.00000
     19      12.2611      0.00000
     20      12.6757      0.00000
     21      16.0549      0.00000
     22      16.2428      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.3502      2.00000
      2      -9.7172      2.00000
      3      -6.4428      2.00000
      4      -5.9684      2.00000
      5      -0.4626      2.00000
      6       0.2075      2.00000
      7       0.3090      2.00000
      8       0.6757      2.00000
      9       1.3429      2.00000
     10       2.1428      2.00000
     11       2.2509      2.00000
     12       2.7144      2.00000
     13       5.9781      2.00000
     14       6.5789      2.00000
     15       7.8481      2.00000
     16      10.3355      0.24915
     17      11.5390      0.00000
     18      12.0697      0.00000
     19      12.2586      0.00000
     20      12.6354      0.00000
     21      15.9377      0.00000
     22      17.5413      0.00000

 k-point     9 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.8853      2.00000
      2      -8.7011      2.00000
      3      -7.9669      2.00000
      4      -4.7653      2.00000
      5      -2.0811      2.00000
      6       0.4025      2.00000
      7       1.3032      2.00000
      8       1.4241      2.00000
      9       2.1873      2.00000
     10       2.6500      2.00000
     11       3.5290      2.00000
     12       4.4317      2.00000
     13       5.0504      2.00000
     14       6.4629      2.00000
     15       6.5304      2.00000
     16       8.8243      2.00000
     17      10.0095      1.99945
     18      10.6268      0.00000
     19      11.5302      0.00000
     20      12.3043      0.00000
     21      14.7980      0.00000
     22      15.6649      0.00000

 k-point    10 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.7286      2.00000
      2     -10.1218      2.00000
      3      -5.0099      2.00000
      4      -4.5814      2.00000
      5      -2.4119      2.00000
      6      -0.6699      2.00000
      7      -0.3417      2.00000
      8       0.0660      2.00000
      9       0.9019      2.00000
     10       2.8825      2.00000
     11       4.2273      2.00000
     12       4.2369      2.00000
     13       5.2635      2.00000
     14       5.9649      2.00000
     15       8.8462      2.00000
     16      10.6124      0.00000
     17      11.1901      0.00000
     18      12.1057      0.00000
     19      13.3182      0.00000
     20      13.8476      0.00000
     21      14.1915      0.00000
     22      14.3139      0.00000

 k-point    11 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6221      2.00000
      2     -10.2823      2.00000
      3      -8.1083      2.00000
      4      -4.5683      2.00000
      5      -1.4033      2.00000
      6      -1.0401      2.00000
      7       0.6670      2.00000
      8       2.1116      2.00000
      9       2.2852      2.00000
     10       2.5176      2.00000
     11       3.2667      2.00000
     12       3.5546      2.00000
     13       5.1863      2.00000
     14       6.5543      2.00000
     15       8.5023      2.00000
     16      10.6203      0.00000
     17      11.0632      0.00000
     18      11.0846      0.00000
     19      12.1274      0.00000
     20      12.1759      0.00000
     21      15.1420      0.00000
     22      15.6363      0.00000

 k-point    12 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -10.6694      2.00000
      2      -9.9314      2.00000
      3      -7.7843      2.00000
      4      -6.7289      2.00000
      5      -0.5640      2.00000
      6      -0.0617      2.00000
      7       0.8849      2.00000
      8       1.6944      2.00000
      9       2.4038      2.00000
     10       4.3457      2.00000
     11       4.9166      2.00000
     12       5.4422      2.00000
     13       5.5978      2.00000
     14       6.9077      2.00000
     15       6.9538      2.00000
     16       7.0496      2.00000
     17       7.8289      2.00000
     18       9.3187      2.00000
     19       9.8372      2.00000
     20      11.9411      0.00000
     21      16.3564      0.00000
     22      16.5576      0.00000

 k-point    13 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -11.0425      2.00000
      2      -9.6854      2.00000
      3      -7.1256      2.00000
      4      -5.7661      2.00000
      5      -2.6785      2.00000
      6      -1.2368      2.00000
      7       0.9835      2.00000
      8       2.1032      2.00000
      9       2.5978      2.00000
     10       2.9928      2.00000
     11       3.2857      2.00000
     12       4.6332      2.00000
     13       4.8601      2.00000
     14       5.5264      2.00000
     15       8.8350      2.00000
     16      10.4893      0.00088
     17      11.4604      0.00000
     18      11.8383      0.00000
     19      12.2535      0.00000
     20      12.7269      0.00000
     21      13.8677      0.00000
     22      14.5178      0.00000

 k-point    14 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -11.0698      2.00000
      2     -10.3109      2.00000
      3      -4.3723      2.00000
      4      -4.1243      2.00000
      5      -4.0305      2.00000
      6      -3.2344      2.00000
      7      -1.1231      2.00000
      8      -1.1007      2.00000
      9       3.4233      2.00000
     10       3.7020      2.00000
     11       4.1765      2.00000
     12       5.3614      2.00000
     13       5.6219      2.00000
     14       6.1332      2.00000
     15      10.3740      0.08952
     16      11.3961      0.00000
     17      12.4499      0.00000
     18      12.8694      0.00000
     19      13.3110      0.00000
     20      13.5374      0.00000
     21      14.0122      0.00000
     22      14.1612      0.00000

 k-point    15 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.1987      2.00000
      2     -10.0321      2.00000
      3      -7.2345      2.00000
      4      -5.7658      2.00000
      5      -3.5248      2.00000
      6      -3.3511      2.00000
      7       0.7882      2.00000
      8       2.1944      2.00000
      9       2.7463      2.00000
     10       3.7051      2.00000
     11       4.5083      2.00000
     12       5.2936      2.00000
     13       5.5321      2.00000
     14       5.7398      2.00000
     15      11.2740      0.00000
     16      11.3640      0.00000
     17      11.4957      0.00000
     18      12.4968      0.00000
     19      12.7375      0.00000
     20      12.8312      0.00000
     21      14.4757      0.00000
     22      14.6696      0.00000

 k-point    16 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1      -9.7657      2.00000
      2      -9.2014      2.00000
      3      -8.2185      2.00000
      4      -8.1900      2.00000
      5      -1.8600      2.00000
      6      -0.8451      2.00000
      7       0.2714      2.00000
      8       1.9508      2.00000
      9       2.2164      2.00000
     10       3.9567      2.00000
     11       5.1007      2.00000
     12       6.1663      2.00000
     13       6.7811      2.00000
     14       7.1937      2.00000
     15       7.3529      2.00000
     16       7.4871      2.00000
     17       9.4317      2.00000
     18      11.2794      0.00000
     19      11.7072      0.00000
     20      12.3921      0.00000
     21      15.5604      0.00000
     22      15.8444      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
  6.108   9.278   0.008   0.000  -0.000   0.013   0.000  -0.000
  9.278  14.084   0.012   0.000  -0.000   0.020   0.000  -0.000
  0.008   0.012  -2.035  -0.000   0.000  -3.420  -0.000   0.000
  0.000   0.000  -0.000  -2.034   0.000  -0.000  -3.418   0.001
 -0.000  -0.000   0.000   0.000  -2.035   0.000   0.001  -3.420
  0.013   0.020  -3.420  -0.000   0.000  -5.547  -0.000   0.000
  0.000   0.000  -0.000  -3.418   0.001  -0.000  -5.543   0.003
 -0.000  -0.000   0.000   0.001  -3.420   0.000   0.003  -5.547
 total augmentation occupancy for first ion, spin component:           1
  2.878  -0.695   0.408   0.000   0.000  -0.193  -0.000   0.000
 -0.695   0.239  -0.253  -0.000   0.000   0.081  -0.000  -0.000
  0.408  -0.253   2.425   0.000   0.000  -0.652   0.000   0.000
  0.000  -0.000   0.000   2.663  -0.157  -0.000  -0.729   0.031
  0.000   0.000   0.000  -0.157   2.381   0.000   0.031  -0.640
 -0.193   0.081  -0.652  -0.000   0.000   0.197   0.000  -0.000
 -0.000  -0.000   0.000  -0.729   0.031   0.000   0.215  -0.008
  0.000  -0.000   0.000   0.031  -0.640  -0.000  -0.008   0.187


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


    CHARGE:  cpu time    0.0476: real time    0.0476
    FORLOC:  cpu time    0.0045: real time    0.0045
    FORNL :  cpu time    0.0873: real time    0.0873
    STRESS:  cpu time    0.2750: real time    0.2750
    FORCOR:  cpu time    0.0411: real time    0.0411
    FORHAR:  cpu time    0.0107: real time    0.0107
    MIXING:  cpu time    0.0012: real time    0.0013
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.42613   119.42613   119.42613
  Ewald    -494.36993  -532.80639  -448.93364     0.00000     0.00000   -63.14829
  Hartree    59.64982    29.75027    70.31966    -0.00000    -0.00000   -33.79406
  E(xc)    -123.83434  -124.03136  -123.69149    -0.00000    -0.00000     0.09946
  Local     -41.86550    27.39276   -94.15085     0.00000     0.00000    83.23923
  n-local   -37.73108   -40.04910   -35.92716     0.20782     0.07657    -1.82842
  augment     3.75556     3.80249     3.50827     0.00000    -0.00000     0.44645
  Kinetic   526.20900   523.62491   503.56994    -1.34715    -2.52554    -0.36918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.23966     7.10972    -5.87914     0.00000     0.00000   -15.35482
  in kB     377.72850   238.93452  -197.57867     0.00000     0.00000  -516.02555
  external pressure =      139.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  1.160320640     0.304026308  0.000000000 -0.088251468
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     1.160320640  0.000000000  3.997304605    -0.088251468  0.000000000  0.275785838

  length of vectors
     3.807129429  3.626002000  4.162305622     0.316575927  0.275785838  0.289561997


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.404E-08 0.315E+02 0.210E-08   0.000E+00 -.343E+02 -.249E-13   0.747E-17 0.453E+01 -.934E-19   -.158E-14 -.172E-03 -.159E-14
   -.404E-08 0.315E+02 0.210E-08   0.000E+00 -.343E+02 -.249E-13   0.122E-18 0.453E+01 0.343E-17   -.147E-14 -.172E-03 0.551E-15
   -.404E-08 0.315E+02 0.210E-08   0.355E-14 -.343E+02 -.249E-13   -.475E-17 0.453E+01 0.698E-17   0.805E-15 -.172E-03 0.265E-15
   -.404E-08 0.315E+02 0.210E-08   0.355E-14 -.343E+02 -.249E-13   0.715E-17 0.453E+01 0.156E-16   0.968E-15 -.172E-03 -.161E-14
   0.273E-07 -.225E+02 0.989E-07   -.372E-14 0.343E+02 0.283E-13   -.490E-17 -.136E+02 0.195E-17   0.792E-14 0.999E-03 -.214E-14
   0.273E-07 -.225E+02 0.989E-07   -.230E-14 0.343E+02 0.265E-13   0.957E-17 -.136E+02 -.186E-19   0.568E-14 0.999E-03 0.519E-14
   0.273E-07 -.225E+02 0.989E-07   0.293E-15 0.343E+02 0.214E-13   -.353E-17 -.136E+02 -.628E-18   -.111E-13 0.999E-03 -.175E-14
   0.273E-07 -.225E+02 0.989E-07   -.332E-15 0.343E+02 0.238E-13   0.601E-17 -.136E+02 0.223E-17   -.801E-14 0.999E-03 -.802E-14
 -----------------------------------------------------------------------------------------------
   0.932E-07 0.362E+02 0.404E-06   0.105E-14 0.000E+00 0.584E-15   0.171E-16 -.362E+02 0.295E-16   -.677E-14 0.331E-02 -.911E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.59829      0.18357      0.64470        -0.000000      1.723909     -0.000000
      1.17845      1.99657      2.64336        -0.000000      1.723909     -0.000000
      2.99145      0.18357      3.22352        -0.000000      1.723909     -0.000000
      2.41129      1.99657      1.22486        -0.000000      1.723909     -0.000000
      2.37503      1.62943      3.93276         0.000000     -1.723909      0.000000
      1.79487      3.44243      1.93411        -0.000000     -1.723909      0.000000
      3.60787      1.62943      2.51427        -0.000000     -1.723909     -0.000000
      4.18803      3.44243      4.51292         0.000000     -1.723909     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000664      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.07179414 eV

  energy  without entropy=      -48.06624817  energy(sigma->0) =      -48.06902115
 
 d Force = 0.7054551E+00[ 0.742E+00, 0.669E+00]  d Energy = 0.7215868E+00-0.161E-01
 d Force =-0.1240089E+02[-0.148E+02,-0.100E+02]  d Ewald  =-0.1236046E+02-0.404E-01


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


    POTLOK:  cpu time    0.0417: real time    0.0417


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




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


    WAVPRE:  cpu time    0.0126: real time    0.0126
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0157: real time    0.0157
     LOOP+:  cpu time    4.7918: real time    4.7921


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


    POTLOK:  cpu time    0.0414: real time    0.0414
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.3922: real time    0.3922
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4810: real time    0.4810

 eigenvalue-minimisations  :   716
 total energy-change (2. order) :-0.5464051E+00  (-0.3691680E+02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7565404 magnetization 

 Broyden mixing:
  rms(total) = 0.68741E+00    rms(broyden)= 0.68735E+00
  rms(prec ) = 0.12063E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1421.93816644
  -Hartree energ DENC   =      -183.55089746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       112.97852791
  PAW double counting   =      2327.74586281    -2329.56541284
  entropy T*S    EENTRO =        -0.01262406
  eigenvalues    EBANDS =       -16.53325481
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.61819912 eV

  energy without entropy =      -48.60557505  energy(sigma->0) =      -48.61188708


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




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


    POTLOK:  cpu time    0.0417: real time    0.0417
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4902: real time    0.4902
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0554: real time    0.0555
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5922: real time    0.5922

 eigenvalue-minimisations  :   942
 total energy-change (2. order) :-0.5630864E+00  (-0.1069288E+01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7302914 magnetization 

 Broyden mixing:
  rms(total) = 0.23004E+00    rms(broyden)= 0.23002E+00
  rms(prec ) = 0.49978E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9719
  0.9719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1421.93816644
  -Hartree energ DENC   =      -192.93784007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.54232781
  PAW double counting   =      2677.08215854    -2679.11469908
  entropy T*S    EENTRO =        -0.00985690
  eigenvalues    EBANDS =        -8.06297517
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.18128553 eV

  energy without entropy =      -49.17142864  energy(sigma->0) =      -49.17635709


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




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


    POTLOK:  cpu time    0.0508: real time    0.0509
    SETDIJ:  cpu time    0.0050: real time    0.0050
     EDDAV:  cpu time    0.4279: real time    0.4280
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5295: real time    0.5298

 eigenvalue-minimisations  :   772
 total energy-change (2. order) : 0.9878420E-01  (-0.2303197E-01)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7103779 magnetization 

 Broyden mixing:
  rms(total) = 0.11046E+00    rms(broyden)= 0.11046E+00
  rms(prec ) = 0.21812E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3667
  1.0817  1.6518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1421.93816644
  -Hartree energ DENC   =      -196.46051922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.74496406
  PAW double counting   =      2770.24361342    -2772.39481328
  entropy T*S    EENTRO =        -0.01362059
  eigenvalues    EBANDS =        -4.52172507
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.08250134 eV

  energy without entropy =      -49.06888075  energy(sigma->0) =      -49.07569104


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




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


    POTLOK:  cpu time    0.0419: real time    0.0419
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4480: real time    0.4480
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0459: real time    0.0459
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5407: real time    0.5408

 eigenvalue-minimisations  :   836
 total energy-change (2. order) : 0.1838490E-01  (-0.6077601E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7149306 magnetization 

 Broyden mixing:
  rms(total) = 0.43001E-01    rms(broyden)= 0.43001E-01
  rms(prec ) = 0.74602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3709
  2.1658  0.9734  0.9734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1421.93816644
  -Hartree energ DENC   =      -196.81924330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.75475225
  PAW double counting   =      2833.62369594    -2835.83104815
  entropy T*S    EENTRO =        -0.01355241
  eigenvalues    EBANDS =        -4.09832010
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06411643 eV

  energy without entropy =      -49.05056402  energy(sigma->0) =      -49.05734023


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




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


    POTLOK:  cpu time    0.0432: real time    0.0432
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4720: real time    0.4722
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0443: real time    0.0443
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5646: real time    0.5648

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.7816316E-03  (-0.7623859E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7101200 magnetization 

 Broyden mixing:
  rms(total) = 0.21261E-01    rms(broyden)= 0.21260E-01
  rms(prec ) = 0.32469E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4045
  2.3839  1.2723  1.0185  0.9434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1421.93816644
  -Hartree energ DENC   =      -197.52766454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.79987019
  PAW double counting   =      2866.60673816    -2868.84172797
  entropy T*S    EENTRO =        -0.01399534
  eigenvalues    EBANDS =        -3.40615464
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06333480 eV

  energy without entropy =      -49.04933946  energy(sigma->0) =      -49.05633713


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




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


    POTLOK:  cpu time    0.0416: real time    0.0416
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4431: real time    0.4432
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0447: real time    0.0447
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5344: real time    0.5344

 eigenvalue-minimisations  :   814
 total energy-change (2. order) : 0.1463192E-03  (-0.9389128E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7091882 magnetization 

 Broyden mixing:
  rms(total) = 0.35622E-02    rms(broyden)= 0.35616E-02
  rms(prec ) = 0.72337E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4333
  2.5405  1.5870  0.9516  0.9516  1.1358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1421.93816644
  -Hartree energ DENC   =      -197.62019017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.81108089
  PAW double counting   =      2885.06309202    -2887.30241293
  entropy T*S    EENTRO =        -0.01393780
  eigenvalues    EBANDS =        -3.32041983
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06318848 eV

  energy without entropy =      -49.04925069  energy(sigma->0) =      -49.05621958


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




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


    POTLOK:  cpu time    0.0431: real time    0.0431
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.4410: real time    0.4411
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5337: real time    0.5338

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.8205353E-05  (-0.1109444E-04)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7097123 magnetization 

 Broyden mixing:
  rms(total) = 0.11962E-02    rms(broyden)= 0.11961E-02
  rms(prec ) = 0.20221E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5055
  2.5842  1.7061  1.7061  1.0332  1.0017  1.0017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1421.93816644
  -Hartree energ DENC   =      -197.58364354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.80834496
  PAW double counting   =      2886.62107827    -2888.85984335
  entropy T*S    EENTRO =        -0.01390087
  eigenvalues    EBANDS =        -3.35481509
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06318028 eV

  energy without entropy =      -49.04927941  energy(sigma->0) =      -49.05622984


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




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


    POTLOK:  cpu time    0.0419: real time    0.0419
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4613: real time    0.4614
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.5070: real time    0.5070

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.4607246E-06  (-0.7635223E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7097123 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1421.93816644
  -Hartree energ DENC   =      -197.56771053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.80713275
  PAW double counting   =      2887.55957896    -2889.79728818
  entropy T*S    EENTRO =        -0.01389514
  eigenvalues    EBANDS =        -3.37059701
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06317982 eV

  energy without entropy =      -49.04928468  energy(sigma->0) =      -49.05623225


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -25.2357       2 -25.2357       3 -25.2357       4 -25.2357       5 -61.2312
       6 -61.2312       7 -61.2312       8 -61.2312
 
 
 
 E-fermi :  10.0735     XC(G=0): -13.0230     alpha+bet :-16.6022

 Fermi energy:        10.0735434076

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -13.4728      2.00000
      2     -10.2961      2.00000
      3      -6.3073      2.00000
      4      -5.3650      2.00000
      5      -2.3131      2.00000
      6      -2.2557      2.00000
      7      -1.5961      2.00000
      8      -0.8941      2.00000
      9       1.9938      2.00000
     10       3.2259      2.00000
     11       4.2755      2.00000
     12       4.4948      2.00000
     13       4.8403      2.00000
     14       5.7041      2.00000
     15       5.7740      2.00000
     16       8.2987      2.00000
     17      11.3401      0.00000
     18      12.2996      0.00000
     19      12.3321      0.00000
     20      12.7334      0.00000
     21      13.2130      0.00000
     22      15.5215      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.5500      2.00000
      2     -10.3238      2.00000
      3      -8.4691      2.00000
      4      -7.0203      2.00000
      5      -2.0997      2.00000
      6      -0.4382      2.00000
      7       0.4233      2.00000
      8       0.6802      2.00000
      9       1.5790      2.00000
     10       1.9430      2.00000
     11       3.4908      2.00000
     12       3.8825      2.00000
     13       3.9925      2.00000
     14       5.6247      2.00000
     15       7.9713      2.00000
     16       9.9160      1.97414
     17      10.0291      1.47002
     18      11.7125      0.00000
     19      11.7548      0.00000
     20      12.3024      0.00000
     21      14.1004      0.00000
     22      16.5352      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3615      2.00000
      2     -10.4054      2.00000
      3      -9.6606      2.00000
      4      -8.5658      2.00000
      5      -0.5531      2.00000
      6      -0.3197      2.00000
      7       0.5606      2.00000
      8       1.1570      2.00000
      9       2.5733      2.00000
     10       2.9010      2.00000
     11       3.5559      2.00000
     12       4.6355      2.00000
     13       4.9306      2.00000
     14       5.2735      2.00000
     15       6.5467      2.00000
     16       6.8912      2.00000
     17       8.5500      2.00000
     18      10.5172      0.00000
     19      11.8046      0.00000
     20      12.7554      0.00000
     21      14.4126      0.00000
     22      15.5957      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -13.0751      2.00000
      2      -9.6950      2.00000
      3      -8.1518      2.00000
      4      -7.3351      2.00000
      5      -1.2789      2.00000
      6      -0.9863      2.00000
      7       0.2178      2.00000
      8       0.7896      2.00000
      9       2.2710      2.00000
     10       2.9085      2.00000
     11       3.2889      2.00000
     12       4.1736      2.00000
     13       4.8425      2.00000
     14       5.1474      2.00000
     15       5.6716      2.00000
     16       7.8535      2.00000
     17       9.8662      1.99664
     18      11.3930      0.00000
     19      12.1206      0.00000
     20      12.3785      0.00000
     21      13.0989      0.00000
     22      15.6824      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -12.6868      2.00000
      2     -11.3868      2.00000
      3      -5.8531      2.00000
      4      -5.4222      2.00000
      5      -2.1416      2.00000
      6      -2.1126      2.00000
      7      -1.8448      2.00000
      8      -0.5403      2.00000
      9       0.9487      2.00000
     10       2.5537      2.00000
     11       2.9128      2.00000
     12       3.1289      2.00000
     13       4.6939      2.00000
     14       5.1351      2.00000
     15       8.0595      2.00000
     16       9.3156      2.00000
     17      12.5809      0.00000
     18      12.9470      0.00000
     19      13.8003      0.00000
     20      14.9330      0.00000
     21      15.9781      0.00000
     22      16.1025      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.8791      2.00000
      2     -10.9137      2.00000
      3      -7.9323      2.00000
      4      -7.2848      2.00000
      5      -2.9514      2.00000
      6      -1.8331      2.00000
      7      -0.4550      2.00000
      8       0.3489      2.00000
      9       1.3788      2.00000
     10       2.1026      2.00000
     11       3.0864      2.00000
     12       5.0068      2.00000
     13       5.7785      2.00000
     14       6.3928      2.00000
     15       9.2792      2.00000
     16       9.5292      2.00000
     17      10.5798      0.00000
     18      11.3405      0.00000
     19      13.3958      0.00000
     20      13.6932      0.00000
     21      16.2512      0.00000
     22      16.5084      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6239      2.00000
      2      -9.9954      2.00000
      3      -9.6545      2.00000
      4      -9.4555      2.00000
      5      -1.9880      2.00000
      6      -1.6093      2.00000
      7      -0.8633      2.00000
      8       0.4833      2.00000
      9       3.1151      2.00000
     10       4.9352      2.00000
     11       4.9775      2.00000
     12       5.3496      2.00000
     13       5.4227      2.00000
     14       5.6962      2.00000
     15       6.1753      2.00000
     16       6.4891      2.00000
     17      10.5241      0.00000
     18      11.4659      0.00000
     19      12.5350      0.00000
     20      12.6094      0.00000
     21      16.2981      0.00000
     22      16.6463      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -12.2697      2.00000
      2     -10.9070      2.00000
      3      -7.7374      2.00000
      4      -7.3669      2.00000
      5      -0.6125      2.00000
      6      -0.1037      2.00000
      7       0.0123      2.00000
      8       0.2132      2.00000
      9       1.0522      2.00000
     10       1.5047      2.00000
     11       1.6069      2.00000
     12       2.3595      2.00000
     13       5.6006      2.00000
     14       6.0809      2.00000
     15       8.1578      2.00000
     16       9.3774      2.00000
     17      10.3178      0.00055
     18      11.1974      0.00000
     19      13.6349      0.00000
     20      14.1351      0.00000
     21      15.7572      0.00000
     22      15.8239      0.00000

 k-point     9 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -12.7280      2.00000
      2     -10.1110      2.00000
      3      -8.9857      2.00000
      4      -6.4013      2.00000
      5      -2.0560      2.00000
      6      -0.0156      2.00000
      7       0.1102      2.00000
      8       1.1269      2.00000
      9       1.2597      2.00000
     10       2.0154      2.00000
     11       3.2205      2.00000
     12       4.3062      2.00000
     13       4.6018      2.00000
     14       6.1803      2.00000
     15       7.3532      2.00000
     16       9.2524      2.00000
     17      10.3112      0.00078
     18      10.8838      0.00000
     19      11.3457      0.00000
     20      11.9391      0.00000
     21      13.8287      0.00000
     22      14.9634      0.00000

 k-point    10 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -12.6285      2.00000
      2     -11.2913      2.00000
      3      -6.2954      2.00000
      4      -5.9301      2.00000
      5      -2.4661      2.00000
      6      -1.7772      2.00000
      7      -1.4898      2.00000
      8      -0.8302      2.00000
      9       0.6266      2.00000
     10       2.6451      2.00000
     11       3.6706      2.00000
     12       3.9668      2.00000
     13       5.3896      2.00000
     14       5.7235      2.00000
     15       9.3039      2.00000
     16      11.3342      0.00000
     17      12.5626      0.00000
     18      12.7738      0.00000
     19      12.9245      0.00000
     20      13.5621      0.00000
     21      13.7451      0.00000
     22      14.3123      0.00000

 k-point    11 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.6304      2.00000
      2     -11.3456      2.00000
      3      -9.1117      2.00000
      4      -6.2906      2.00000
      5      -1.5111      2.00000
      6      -1.1741      2.00000
      7      -0.5173      2.00000
      8       1.7155      2.00000
      9       1.7634      2.00000
     10       2.1690      2.00000
     11       2.1912      2.00000
     12       3.0874      2.00000
     13       4.9091      2.00000
     14       6.6885      2.00000
     15       9.7986      1.99990
     16      10.2119      0.05036
     17      10.3369      0.00020
     18      11.1471      0.00000
     19      11.6658      0.00000
     20      11.9134      0.00000
     21      15.5433      0.00000
     22      16.1707      0.00000

 k-point    12 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.5445      2.00000
      2     -10.8906      2.00000
      3      -9.1189      2.00000
      4      -8.3444      2.00000
      5      -0.6345      2.00000
      6      -0.2381      2.00000
      7       0.6685      2.00000
      8       1.4850      2.00000
      9       1.8814      2.00000
     10       3.8554      2.00000
     11       4.3949      2.00000
     12       4.8805      2.00000
     13       5.5706      2.00000
     14       5.6407      2.00000
     15       5.7362      2.00000
     16       6.2269      2.00000
     17       7.8479      2.00000
     18      10.0560      1.19639
     19      10.5425      0.00000
     20      12.4211      0.00000
     21      14.0265      0.00000
     22      15.7499      0.00000

 k-point    13 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -12.0066      2.00000
      2     -10.8972      2.00000
      3      -8.2822      2.00000
      4      -7.1937      2.00000
      5      -2.5885      2.00000
      6      -1.2844      2.00000
      7       0.1032      2.00000
      8       0.7496      2.00000
      9       2.0241      2.00000
     10       2.5369      2.00000
     11       2.9147      2.00000
     12       4.4601      2.00000
     13       4.6168      2.00000
     14       5.5677      2.00000
     15       9.0086      2.00000
     16       9.3703      2.00000
     17      10.6892      0.00000
     18      11.2067      0.00000
     19      12.8832      0.00000
     20      13.1361      0.00000
     21      14.1583      0.00000
     22      15.2738      0.00000

 k-point    14 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -12.0943      2.00000
      2     -11.4898      2.00000
      3      -5.8765      2.00000
      4      -5.6950      2.00000
      5      -3.8729      2.00000
      6      -3.1842      2.00000
      7      -2.1957      2.00000
      8      -2.1559      2.00000
      9       3.2760      2.00000
     10       3.3286      2.00000
     11       3.6162      2.00000
     12       4.9137      2.00000
     13       5.7137      2.00000
     14       6.0161      2.00000
     15      10.2199      0.03841
     16      10.2803      0.00345
     17      12.7127      0.00000
     18      12.8207      0.00000
     19      12.8670      0.00000
     20      13.4217      0.00000
     21      15.1269      0.00000
     22      15.2350      0.00000

 k-point    15 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -11.3194      2.00000
      2     -11.1879      2.00000
      3      -8.3783      2.00000
      4      -7.2050      2.00000
      5      -3.3951      2.00000
      6      -3.2477      2.00000
      7      -0.2007      2.00000
      8       0.8130      2.00000
      9       2.5075      2.00000
     10       3.4952      2.00000
     11       4.2734      2.00000
     12       4.6895      2.00000
     13       4.9709      2.00000
     14       5.7178      2.00000
     15       9.8426      1.99891
     16      10.1195      0.51592
     17      11.8804      0.00000
     18      11.9160      0.00000
     19      12.2261      0.00000
     20      12.5433      0.00000
     21      15.3651      0.00000
     22      15.6476      0.00000

 k-point    16 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.7621      2.00000
      2     -10.2914      2.00000
      3      -9.5080      2.00000
      4      -9.4597      2.00000
      5      -1.7650      2.00000
      6      -0.8854      2.00000
      7       0.0913      2.00000
      8       1.6285      2.00000
      9       2.0181      2.00000
     10       3.9338      2.00000
     11       4.3312      2.00000
     12       5.3146      2.00000
     13       5.5219      2.00000
     14       5.9397      2.00000
     15       6.1021      2.00000
     16       6.2488      2.00000
     17      10.0957      0.75432
     18      11.3550      0.00000
     19      11.9212      0.00000
     20      12.0988      0.00000
     21      15.9822      0.00000
     22      16.3300      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
  6.135   9.319   0.010  -0.000   0.000   0.015  -0.000   0.000
  9.319  14.149   0.015  -0.000   0.000   0.022  -0.000   0.000
  0.010   0.015  -2.035  -0.000  -0.000  -3.423  -0.000  -0.000
 -0.000  -0.000  -0.000  -2.036   0.002  -0.000  -3.423   0.006
  0.000   0.000  -0.000   0.002  -2.036  -0.000   0.006  -3.424
  0.015   0.022  -3.423  -0.000  -0.000  -5.556  -0.000  -0.000
 -0.000  -0.000  -0.000  -3.423   0.006  -0.000  -5.554   0.012
  0.000   0.000  -0.000   0.006  -3.424  -0.000   0.012  -5.555
 total augmentation occupancy for first ion, spin component:           1
  3.432  -0.958   1.235  -0.000   0.000  -0.506   0.000  -0.000
 -0.958   0.335  -0.550   0.000   0.000   0.196   0.000  -0.000
  1.235  -0.550   3.664   0.000   0.000  -1.033   0.000  -0.000
 -0.000   0.000   0.000   3.075  -0.735   0.000  -0.895   0.242
  0.000   0.000   0.000  -0.735   2.728  -0.000   0.242  -0.777
 -0.506   0.196  -1.033   0.000  -0.000   0.327   0.000   0.000
  0.000   0.000   0.000  -0.895   0.242   0.000   0.277  -0.084
 -0.000  -0.000  -0.000   0.242  -0.777   0.000  -0.084   0.237


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


    CHARGE:  cpu time    0.0442: real time    0.0442
    FORLOC:  cpu time    0.0043: real time    0.0043
    FORNL :  cpu time    0.0858: real time    0.0858
    STRESS:  cpu time    0.2742: real time    0.2742
    FORCOR:  cpu time    0.0409: real time    0.0408
    FORHAR:  cpu time    0.0106: real time    0.0106
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.42613   119.42613   119.42613
  Ewald    -503.52195  -482.53944  -435.87907    -0.00000    -0.00000  -169.51882
  Hartree    70.96934    38.31753    88.29278    -0.00000    -0.00000   -58.04784
  E(xc)    -126.21278  -126.45319  -125.99699     0.00000    -0.00000    -0.09430
  Local     -45.06711   -23.56690  -123.37557    -0.00000    -0.00000   201.82436
  n-local   -46.87877   -50.81423   -45.12931     0.88790     0.06793    -0.34651
  augment     3.90885     3.83035     3.65080     0.00000     0.00000     0.29008
  Kinetic   548.38130   532.17637   523.51703    -3.29151    -3.91714    -2.03463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      21.00502    10.37662     4.50580     0.00000     0.00000   -27.92765
  in kB     705.91036   348.72452   151.42532     0.00000     0.00000  -938.55757
  external pressure =      402.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  1.160320640     0.304026308  0.000000000 -0.088251468
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     1.160320640  0.000000000  3.997304605    -0.088251468  0.000000000  0.275785838

  length of vectors
     3.807129429  3.626002000  4.162305622     0.316575927  0.275785838  0.289561997


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.160E-07 0.644E+02 0.417E-07   0.888E-14 -.675E+02 0.284E-13   0.203E-17 0.299E+01 0.151E-17   -.396E-15 -.704E-03 -.180E-14
   -.160E-07 0.644E+02 0.417E-07   0.711E-14 -.675E+02 0.284E-13   -.206E-17 0.299E+01 -.360E-17   -.129E-14 -.704E-03 -.497E-15
   -.160E-07 0.644E+02 0.417E-07   0.533E-14 -.675E+02 0.284E-13   -.250E-17 0.299E+01 -.106E-17   -.291E-15 -.704E-03 0.955E-15
   -.160E-07 0.644E+02 0.417E-07   0.355E-14 -.675E+02 0.284E-13   0.137E-17 0.299E+01 0.286E-17   0.408E-15 -.704E-03 -.494E-15
   0.120E-06 -.465E+02 0.525E-06   -.128E-13 0.675E+02 -.252E-13   -.374E-16 -.209E+02 0.256E-16   0.380E-14 -.947E-03 0.199E-14
   0.120E-06 -.465E+02 0.525E-06   -.962E-14 0.675E+02 -.270E-13   -.494E-16 -.209E+02 0.293E-17   0.126E-14 -.947E-03 0.691E-14
   0.120E-06 -.465E+02 0.525E-06   -.175E-14 0.675E+02 -.320E-13   -.334E-16 -.209E+02 -.321E-17   -.645E-14 -.947E-03 -.673E-15
   0.120E-06 -.465E+02 0.525E-06   0.326E-15 0.675E+02 -.289E-13   -.380E-16 -.209E+02 -.554E-17   -.374E-14 -.947E-03 -.603E-14
 -----------------------------------------------------------------------------------------------
   0.417E-06 0.715E+02 0.226E-05   0.104E-14 0.000E+00 0.580E-15   -.159E-15 -.715E+02 0.195E-16   -.670E-14 -.660E-02 0.357E-15
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.59829      0.31841      0.64470        -0.000000     -0.047511      0.000000
      1.17845      2.13141      2.64336        -0.000000     -0.047511      0.000000
      2.99145      0.31841      3.22352        -0.000000     -0.047511      0.000000
      2.41129      2.13141      1.22486        -0.000000     -0.047511     -0.000000
      2.37503      1.49459      3.93276         0.000000      0.047511     -0.000000
      1.79487      3.30759      1.93411         0.000000      0.047511      0.000000
      3.60787      1.49459      2.51427        -0.000000      0.047511      0.000000
      4.18803      3.30759      4.51292         0.000000      0.047511      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000434      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.06317982 eV

  energy  without entropy=      -49.04928468  energy(sigma->0) =      -49.05623225
 
 d Force = 0.9041764E+00[-0.513E-01, 0.186E+01]  d Energy = 0.9913857E+00-0.872E-01
 d Force =-0.5489141E+02[-0.728E+02,-0.370E+02]  d Ewald  =-0.5416968E+02-0.722E+00


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


    POTLOK:  cpu time    0.0417: real time    0.0417


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




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


    WAVPRE:  cpu time    0.0127: real time    0.0127
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0158: real time    0.0158
     LOOP+:  cpu time    4.8208: real time    4.8215


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


    POTLOK:  cpu time    0.0406: real time    0.0406
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.5078: real time    0.5097
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0461: real time    0.0461
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5992: real time    0.6012

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.1166686E-02  (-0.2862016E-01)
 number of electron      31.9999997 magnetization 
 augmentation part        0.6999742 magnetization 

 Broyden mixing:
  rms(total) = 0.24554E-01    rms(broyden)= 0.24548E-01
  rms(prec ) = 0.61457E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.87542092
  -Hartree energ DENC   =      -196.70311830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.76567787
  PAW double counting   =      2887.60157029    -2889.83907252
  entropy T*S    EENTRO =        -0.01556423
  eigenvalues    EBANDS =        -2.25618493
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06434696 eV

  energy without entropy =      -49.04878273  energy(sigma->0) =      -49.05656485


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




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


    POTLOK:  cpu time    0.0432: real time    0.0432
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.4990: real time    0.4991
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0446: real time    0.0446
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5919: real time    0.5920

 eigenvalue-minimisations  :   938
 total energy-change (2. order) : 0.7133569E-03  (-0.9615351E-03)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7035570 magnetization 

 Broyden mixing:
  rms(total) = 0.90106E-02    rms(broyden)= 0.90094E-02
  rms(prec ) = 0.19657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9283
  0.9283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.87542092
  -Hartree energ DENC   =      -196.10112202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.72857301
  PAW double counting   =      2880.62691929    -2882.85464079
  entropy T*S    EENTRO =        -0.01479031
  eigenvalues    EBANDS =        -2.83091764
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06363361 eV

  energy without entropy =      -49.04884330  energy(sigma->0) =      -49.05623845


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




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


    POTLOK:  cpu time    0.0428: real time    0.0428
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4384: real time    0.4385
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5305: real time    0.5306

 eigenvalue-minimisations  :   818
 total energy-change (2. order) : 0.1578588E-03  (-0.3319316E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7030262 magnetization 

 Broyden mixing:
  rms(total) = 0.52579E-02    rms(broyden)= 0.52578E-02
  rms(prec ) = 0.94909E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4406
  0.9495  1.9317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.87542092
  -Hartree energ DENC   =      -196.13130592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.73227089
  PAW double counting   =      2874.97116906    -2877.19597099
  entropy T*S    EENTRO =        -0.01482634
  eigenvalues    EBANDS =        -2.80715730
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06347575 eV

  energy without entropy =      -49.04864941  energy(sigma->0) =      -49.05606258


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




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


    POTLOK:  cpu time    0.0417: real time    0.0418
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4664: real time    0.4664
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0448: real time    0.0448
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5579: real time    0.5580

 eigenvalue-minimisations  :   882
 total energy-change (2. order) : 0.3552544E-04  (-0.1886167E-04)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7029047 magnetization 

 Broyden mixing:
  rms(total) = 0.13901E-02    rms(broyden)= 0.13899E-02
  rms(prec ) = 0.23812E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3806
  0.9746  1.5836  1.5836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.87542092
  -Hartree energ DENC   =      -196.10456038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.73221876
  PAW double counting   =      2867.15786828    -2869.37827510
  entropy T*S    EENTRO =        -0.01479820
  eigenvalues    EBANDS =        -2.83823844
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06344022 eV

  energy without entropy =      -49.04864203  energy(sigma->0) =      -49.05604112


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




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


    POTLOK:  cpu time    0.0434: real time    0.0434
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.4361: real time    0.4361
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.5290: real time    0.5290

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.4688773E-06  (-0.2991899E-05)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7031478 magnetization 

 Broyden mixing:
  rms(total) = 0.80052E-03    rms(broyden)= 0.80048E-03
  rms(prec ) = 0.11510E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3032
  2.0412  1.2151  0.9369  1.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.87542092
  -Hartree energ DENC   =      -196.09169724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.73108299
  PAW double counting   =      2866.11016335    -2868.33005338
  entropy T*S    EENTRO =        -0.01478519
  eigenvalues    EBANDS =        -2.85049607
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06344069 eV

  energy without entropy =      -49.04865550  energy(sigma->0) =      -49.05604810


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




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


    POTLOK:  cpu time    0.0415: real time    0.0415
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.3089: real time    0.3089
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3541: real time    0.3541

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.2954446E-06  (-0.1028284E-06)
 number of electron      31.9999997 magnetization 
 augmentation part        0.7031478 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.87542092
  -Hartree energ DENC   =      -196.09486594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.73134636
  PAW double counting   =      2864.92805528    -2867.14751606
  entropy T*S    EENTRO =        -0.01479041
  eigenvalues    EBANDS =        -2.84801448
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06344040 eV

  energy without entropy =      -49.04864999  energy(sigma->0) =      -49.05604519


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -25.2290       2 -25.2290       3 -25.2290       4 -25.2290       5 -61.2400
       6 -61.2400       7 -61.2400       8 -61.2400
 
 
 
 E-fermi :  10.0827     XC(G=0): -13.0301     alpha+bet :-16.6022

 Fermi energy:        10.0826661567

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -13.4533      2.00000
      2     -10.2600      2.00000
      3      -6.2671      2.00000
      4      -5.3181      2.00000
      5      -2.2811      2.00000
      6      -2.2566      2.00000
      7      -1.5572      2.00000
      8      -0.8920      2.00000
      9       1.9991      2.00000
     10       3.2310      2.00000
     11       4.2851      2.00000
     12       4.4827      2.00000
     13       4.8407      2.00000
     14       5.7099      2.00000
     15       5.7512      2.00000
     16       8.3212      2.00000
     17      11.2993      0.00000
     18      12.3421      0.00000
     19      12.3785      0.00000
     20      12.6739      0.00000
     21      13.2573      0.00000
     22      15.4727      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.5283      2.00000
      2     -10.2905      2.00000
      3      -8.4380      2.00000
      4      -6.9792      2.00000
      5      -2.1000      2.00000
      6      -0.4008      2.00000
      7       0.4277      2.00000
      8       0.6856      2.00000
      9       1.6353      2.00000
     10       1.9379      2.00000
     11       3.4915      2.00000
     12       3.8821      2.00000
     13       4.0002      2.00000
     14       5.6261      2.00000
     15       7.9603      2.00000
     16       9.9479      1.94331
     17      10.0627      1.22287
     18      11.7208      0.00000
     19      11.7421      0.00000
     20      12.2560      0.00000
     21      14.1273      0.00000
     22      16.5701      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3380      2.00000
      2     -10.3780      2.00000
      3      -9.6290      2.00000
      4      -8.5261      2.00000
      5      -0.5511      2.00000
      6      -0.3157      2.00000
      7       0.5668      2.00000
      8       1.1655      2.00000
      9       2.5867      2.00000
     10       2.9132      2.00000
     11       3.5716      2.00000
     12       4.6624      2.00000
     13       4.9591      2.00000
     14       5.2903      2.00000
     15       6.5814      2.00000
     16       6.9172      2.00000
     17       8.5213      2.00000
     18      10.5100      0.00000
     19      11.7858      0.00000
     20      12.7421      0.00000
     21      14.4677      0.00000
     22      15.6064      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -13.0551      2.00000
      2      -9.6567      2.00000
      3      -8.1189      2.00000
      4      -7.2973      2.00000
      5      -1.2785      2.00000
      6      -0.9840      2.00000
      7       0.2600      2.00000
      8       0.8373      2.00000
      9       2.2714      2.00000
     10       2.9076      2.00000
     11       3.2978      2.00000
     12       4.1785      2.00000
     13       4.8259      2.00000
     14       5.1586      2.00000
     15       5.6471      2.00000
     16       7.8802      2.00000
     17       9.9036      1.98866
     18      11.4278      0.00000
     19      12.0650      0.00000
     20      12.4324      0.00000
     21      13.0440      0.00000
     22      15.6945      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -12.6644      2.00000
      2     -11.3581      2.00000
      3      -5.8082      2.00000
      4      -5.3733      2.00000
      5      -2.1422      2.00000
      6      -2.0790      2.00000
      7      -1.8094      2.00000
      8      -0.5379      2.00000
      9       0.9543      2.00000
     10       2.5508      2.00000
     11       2.9105      2.00000
     12       3.1300      2.00000
     13       4.6890      2.00000
     14       5.1339      2.00000
     15       8.0488      2.00000
     16       9.3317      2.00000
     17      12.6242      0.00000
     18      12.9909      0.00000
     19      13.7681      0.00000
     20      14.8676      0.00000
     21      15.6105      0.00000
     22      15.9570      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.8543      2.00000
      2     -10.8836      2.00000
      3      -7.8972      2.00000
      4      -7.2446      2.00000
      5      -2.9543      2.00000
      6      -1.8325      2.00000
      7      -0.4282      2.00000
      8       0.3803      2.00000
      9       1.3818      2.00000
     10       2.1124      2.00000
     11       3.0948      2.00000
     12       5.0082      2.00000
     13       5.7884      2.00000
     14       6.3965      2.00000
     15       9.2946      2.00000
     16       9.5688      2.00000
     17      10.6023      0.00000
     18      11.3704      0.00000
     19      13.3765      0.00000
     20      13.6630      0.00000
     21      16.2208      0.00000
     22      16.4817      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.5970      2.00000
      2      -9.9649      2.00000
      3      -9.6218      2.00000
      4      -9.4219      2.00000
      5      -1.9899      2.00000
      6      -1.6094      2.00000
      7      -0.8620      2.00000
      8       0.4890      2.00000
      9       3.1256      2.00000
     10       4.9651      2.00000
     11       4.9881      2.00000
     12       5.3825      2.00000
     13       5.4583      2.00000
     14       5.7159      2.00000
     15       6.2093      2.00000
     16       6.5048      2.00000
     17      10.5076      0.00000
     18      11.4718      0.00000
     19      12.5495      0.00000
     20      12.6123      0.00000
     21      16.2851      0.00000
     22      16.6291      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -12.2467      2.00000
      2     -10.8773      2.00000
      3      -7.7009      2.00000
      4      -7.3277      2.00000
      5      -0.6096      2.00000
      6      -0.0818      2.00000
      7       0.0461      2.00000
      8       0.2161      2.00000
      9       1.0590      2.00000
     10       1.5070      2.00000
     11       1.6236      2.00000
     12       2.3578      2.00000
     13       5.6051      2.00000
     14       6.0883      2.00000
     15       8.1487      2.00000
     16       9.4016      2.00000
     17      10.3556      0.00011
     18      11.2284      0.00000
     19      13.5921      0.00000
     20      14.0949      0.00000
     21      15.7681      0.00000
     22      15.8563      0.00000

 k-point     9 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -12.7069      2.00000
      2     -10.0762      2.00000
      3      -8.9569      2.00000
      4      -6.3552      2.00000
      5      -2.0566      2.00000
      6       0.0260      2.00000
      7       0.1148      2.00000
      8       1.1756      2.00000
      9       1.2656      2.00000
     10       2.0121      2.00000
     11       3.2225      2.00000
     12       4.3029      2.00000
     13       4.6093      2.00000
     14       6.1801      2.00000
     15       7.3354      2.00000
     16       9.2842      2.00000
     17      10.3483      0.00017
     18      10.8314      0.00000
     19      11.3794      0.00000
     20      11.9034      0.00000
     21      13.8584      0.00000
     22      14.9577      0.00000

 k-point    10 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -12.6062      2.00000
      2     -11.2624      2.00000
      3      -6.2559      2.00000
      4      -5.8883      2.00000
      5      -2.4646      2.00000
      6      -1.7383      2.00000
      7      -1.4478      2.00000
      8      -0.8252      2.00000
      9       0.6292      2.00000
     10       2.6445      2.00000
     11       3.6790      2.00000
     12       3.9730      2.00000
     13       5.3812      2.00000
     14       5.7209      2.00000
     15       9.2973      2.00000
     16      11.3684      0.00000
     17      12.6061      0.00000
     18      12.7400      0.00000
     19      12.9685      0.00000
     20      13.5316      0.00000
     21      13.6667      0.00000
     22      14.3186      0.00000

 k-point    11 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.6050      2.00000
      2     -11.3188      2.00000
      3      -9.0835      2.00000
      4      -6.2427      2.00000
      5      -1.5079      2.00000
      6      -1.1702      2.00000
      7      -0.4810      2.00000
      8       1.7676      2.00000
      9       1.7709      2.00000
     10       2.1667      2.00000
     11       2.1945      2.00000
     12       3.0871      2.00000
     13       4.9183      2.00000
     14       6.6732      2.00000
     15       9.8400      1.99940
     16      10.1696      0.21870
     17      10.3741      0.00004
     18      11.1353      0.00000
     19      11.6773      0.00000
     20      11.9284      0.00000
     21      15.5796      0.00000
     22      16.1499      0.00000

 k-point    12 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.5216      2.00000
      2     -10.8653      2.00000
      3      -9.0839      2.00000
      4      -8.3029      2.00000
      5      -0.6320      2.00000
      6      -0.2328      2.00000
      7       0.6734      2.00000
      8       1.4939      2.00000
      9       1.8936      2.00000
     10       3.8776      2.00000
     11       4.4130      2.00000
     12       4.9069      2.00000
     13       5.5967      2.00000
     14       5.6392      2.00000
     15       5.7698      2.00000
     16       6.2570      2.00000
     17       7.8184      2.00000
     18      10.0543      1.31210
     19      10.5139      0.00000
     20      12.4181      0.00000
     21      14.0794      0.00000
     22      15.7663      0.00000

 k-point    13 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -11.9825      2.00000
      2     -10.8672      2.00000
      3      -8.2495      2.00000
      4      -7.1536      2.00000
      5      -2.5905      2.00000
      6      -1.2828      2.00000
      7       0.1399      2.00000
      8       0.7962      2.00000
      9       2.0264      2.00000
     10       2.5454      2.00000
     11       2.9149      2.00000
     12       4.4608      2.00000
     13       4.6186      2.00000
     14       5.5638      2.00000
     15       9.0107      2.00000
     16       9.4045      2.00000
     17      10.7219      0.00000
     18      11.2393      0.00000
     19      12.8621      0.00000
     20      13.1377      0.00000
     21      14.1303      0.00000
     22      15.2403      0.00000

 k-point    14 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -12.0691      2.00000
      2     -11.4612      2.00000
      3      -5.8311      2.00000
      4      -5.6479      2.00000
      5      -3.8765      2.00000
      6      -3.1852      2.00000
      7      -2.1656      2.00000
      8      -2.1268      2.00000
      9       3.2782      2.00000
     10       3.3351      2.00000
     11       3.6230      2.00000
     12       4.9145      2.00000
     13       5.7064      2.00000
     14       6.0135      2.00000
     15      10.2339      0.03246
     16      10.3210      0.00075
     17      12.7568      0.00000
     18      12.8229      0.00000
     19      12.9114      0.00000
     20      13.4245      0.00000
     21      15.0619      0.00000
     22      15.1649      0.00000

 k-point    15 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -11.2916      2.00000
      2     -11.1592      2.00000
      3      -8.3461      2.00000
      4      -7.1647      2.00000
      5      -3.3980      2.00000
      6      -3.2500      2.00000
      7      -0.1669      2.00000
      8       0.8573      2.00000
      9       2.5095      2.00000
     10       3.4983      2.00000
     11       4.2744      2.00000
     12       4.6963      2.00000
     13       4.9759      2.00000
     14       5.7130      2.00000
     15       9.8911      1.99326
     16      10.1653      0.24273
     17      11.9149      0.00000
     18      11.9476      0.00000
     19      12.2092      0.00000
     20      12.5466      0.00000
     21      15.3467      0.00000
     22      15.6152      0.00000

 k-point    16 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.7359      2.00000
      2     -10.2628      2.00000
      3      -9.4746      2.00000
      4      -9.4265      2.00000
      5      -1.7663      2.00000
      6      -0.8830      2.00000
      7       0.0976      2.00000
      8       1.6404      2.00000
      9       2.0234      2.00000
     10       3.9354      2.00000
     11       4.3533      2.00000
     12       5.3500      2.00000
     13       5.5552      2.00000
     14       5.9683      2.00000
     15       6.1382      2.00000
     16       6.2615      2.00000
     17      10.0786      1.04544
     18      11.3630      0.00000
     19      11.9138      0.00000
     20      12.1155      0.00000
     21      15.9622      0.00000
     22      16.3120      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
  6.134   9.318   0.010  -0.000   0.000   0.015  -0.000   0.000
  9.318  14.146   0.015  -0.000   0.000   0.023  -0.000   0.000
  0.010   0.015  -2.035   0.000   0.000  -3.423   0.000   0.000
 -0.000  -0.000   0.000  -2.036   0.002   0.000  -3.423   0.006
  0.000   0.000   0.000   0.002  -2.036   0.000   0.006  -3.424
  0.015   0.023  -3.423   0.000   0.000  -5.556   0.000   0.000
 -0.000  -0.000   0.000  -3.423   0.006   0.000  -5.554   0.012
  0.000   0.000   0.000   0.006  -3.424   0.000   0.012  -5.555
 total augmentation occupancy for first ion, spin component:           1
  3.411  -0.948   1.205   0.000   0.000  -0.495   0.000  -0.000
 -0.948   0.332  -0.541   0.000   0.000   0.193   0.000   0.000
  1.205  -0.541   3.630   0.000   0.000  -1.021   0.000  -0.000
  0.000   0.000   0.000   3.053  -0.713   0.000  -0.887   0.235
  0.000   0.000   0.000  -0.713   2.710  -0.000   0.235  -0.771
 -0.495   0.193  -1.021   0.000  -0.000   0.323   0.000   0.000
  0.000   0.000   0.000  -0.887   0.235   0.000   0.275  -0.081
 -0.000   0.000  -0.000   0.235  -0.771   0.000  -0.081   0.235


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


    CHARGE:  cpu time    0.0512: real time    0.0512
    FORLOC:  cpu time    0.0044: real time    0.0044
    FORNL :  cpu time    0.0863: real time    0.0863
    STRESS:  cpu time    0.2755: real time    0.2755
    FORCOR:  cpu time    0.0414: real time    0.0414
    FORHAR:  cpu time    0.0107: real time    0.0107
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.42613   119.42613   119.42613
  Ewald    -503.55260  -483.63394  -436.69119    -0.00000     0.00000  -165.94742
  Hartree    70.44338    38.08908    87.56285    -0.00000    -0.00000   -57.13381
  E(xc)    -126.12010  -126.36416  -125.90663    -0.00000    -0.00000    -0.08778
  Local     -44.33228   -22.73943  -121.95471     0.00000     0.00000   197.66322
  n-local   -46.42591   -50.45876   -44.75839     0.85740     0.06173    -0.42922
  augment     3.89184     3.83644     3.64942     0.00000     0.00000     0.29620
  Kinetic   547.19621   532.12896   522.72527    -3.17183    -3.66521    -1.86637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      20.52666    10.28434     4.05274     0.00000     0.00000   -27.50519
  in kB     689.83434   345.62331   136.19953     0.00000     0.00000  -924.35977
  external pressure =      390.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  1.160320640     0.304026308  0.000000000 -0.088251468
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     1.160320640  0.000000000  3.997304605    -0.088251468  0.000000000  0.275785838

  length of vectors
     3.807129429  3.626002000  4.162305622     0.316575927  0.275785838  0.289561997


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.168E-07 0.634E+02 0.342E-07   0.711E-14 -.665E+02 -.249E-13   0.500E-18 0.314E+01 0.703E-17   0.445E-14 -.110E-03 0.105E-13
   -.168E-07 0.634E+02 0.342E-07   0.711E-14 -.665E+02 -.284E-13   -.146E-17 0.314E+01 -.476E-17   0.735E-14 -.110E-03 0.848E-14
   -.168E-07 0.634E+02 0.342E-07   0.355E-14 -.665E+02 -.249E-13   -.607E-18 0.314E+01 -.532E-17   0.564E-14 -.110E-03 -.354E-15
   -.168E-07 0.634E+02 0.342E-07   0.355E-14 -.665E+02 -.213E-13   -.908E-18 0.314E+01 0.190E-17   0.416E-14 -.110E-03 0.258E-14
   0.115E-06 -.457E+02 0.501E-06   -.111E-13 0.665E+02 0.282E-13   0.527E-16 -.208E+02 -.196E-17   -.328E-13 0.841E-03 -.118E-13
   0.115E-06 -.457E+02 0.501E-06   -.944E-14 0.665E+02 0.301E-13   0.217E-16 -.208E+02 0.832E-18   -.311E-13 0.841E-03 -.106E-13
   0.115E-06 -.457E+02 0.501E-06   0.143E-15 0.665E+02 0.212E-13   -.206E-16 -.208E+02 -.779E-17   -.345E-13 0.841E-03 -.651E-13
   0.115E-06 -.457E+02 0.501E-06   0.101E-15 0.665E+02 0.206E-13   0.550E-16 -.208E+02 -.183E-16   -.303E-13 0.841E-03 -.547E-13
 -----------------------------------------------------------------------------------------------
   0.395E-06 0.706E+02 0.214E-05   0.104E-14 0.284E-13 0.581E-15   0.106E-15 -.706E+02 -.284E-16   -.107E-12 0.292E-02 -.121E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.59829      0.31479      0.64470         0.000000      0.027156     -0.000000
      1.17845      2.12780      2.64336         0.000000      0.027156     -0.000000
      2.99145      0.31479      3.22352         0.000000      0.027156     -0.000000
      2.41129      2.12780      1.22486         0.000000      0.027156     -0.000000
      2.37503      1.49821      3.93276         0.000000     -0.027156      0.000000
      1.79487      3.31121      1.93411        -0.000000     -0.027156     -0.000000
      3.60787      1.49821      2.51427        -0.000000     -0.027156      0.000000
      4.18803      3.31121      4.51292        -0.000000     -0.027156     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000513      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.06344040 eV

  energy  without entropy=      -49.04864999  energy(sigma->0) =      -49.05604519
 
 d Force = 0.2944488E-03[-0.786E-03, 0.137E-02]  d Energy = 0.2605790E-03 0.339E-04
 d Force = 0.1937266E+01[ 0.192E+01, 0.195E+01]  d Ewald  = 0.1937254E+01 0.113E-04


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


    POTLOK:  cpu time    0.0418: real time    0.0418


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




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


    WAVPRE:  cpu time    0.0127: real time    0.0127
    FEWALD:  cpu time    0.0001: real time    0.0001
    ORTHCH:  cpu time    0.0157: real time    0.0157
     LOOP+:  cpu time    3.7099: real time    3.7123


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


    POTLOK:  cpu time    0.0403: real time    0.0403
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.4088: real time    0.4088
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0451: real time    0.0451
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4989: real time    0.4990

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.2770285E-03  (-0.3777089E-02)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7066545 magnetization 

 Broyden mixing:
  rms(total) = 0.88343E-02    rms(broyden)= 0.88323E-02
  rms(prec ) = 0.22149E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.17416145
  -Hartree energ DENC   =      -196.40829480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.74638639
  PAW double counting   =      2864.48204243    -2866.70138525
  entropy T*S    EENTRO =        -0.01424461
  eigenvalues    EBANDS =        -3.25182621
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06371772 eV

  energy without entropy =      -49.04947311  energy(sigma->0) =      -49.05659541


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




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


    POTLOK:  cpu time    0.0427: real time    0.0427
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.4892: real time    0.4893
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.5814: real time    0.5815

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.9695739E-04  (-0.1241568E-03)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7053677 magnetization 

 Broyden mixing:
  rms(total) = 0.32176E-02    rms(broyden)= 0.32172E-02
  rms(prec ) = 0.70676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9482
  0.9482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.17416145
  -Hartree energ DENC   =      -196.62500996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.75972640
  PAW double counting   =      2867.06736213    -2869.29023233
  entropy T*S    EENTRO =        -0.01444756
  eigenvalues    EBANDS =        -3.04462378
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06362076 eV

  energy without entropy =      -49.04917320  energy(sigma->0) =      -49.05639698


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




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


    POTLOK:  cpu time    0.0417: real time    0.0417
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    0.4345: real time    0.4345
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5255: real time    0.5255

 eigenvalue-minimisations  :   812
 total energy-change (2. order) : 0.2100295E-04  (-0.4206308E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7055299 magnetization 

 Broyden mixing:
  rms(total) = 0.18489E-02    rms(broyden)= 0.18488E-02
  rms(prec ) = 0.33858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4543
  0.9571  1.9515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.17416145
  -Hartree energ DENC   =      -196.61830912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.75865154
  PAW double counting   =      2869.12710969    -2871.35106496
  entropy T*S    EENTRO =        -0.01444040
  eigenvalues    EBANDS =        -3.04915084
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06359976 eV

  energy without entropy =      -49.04915936  energy(sigma->0) =      -49.05637956


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




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


    POTLOK:  cpu time    0.0421: real time    0.0421
    SETDIJ:  cpu time    0.0036: real time    0.0036
     EDDAV:  cpu time    0.4687: real time    0.4690
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0444: real time    0.0444
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.5603: real time    0.5606

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.4929683E-05  (-0.2422648E-05)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7055651 magnetization 

 Broyden mixing:
  rms(total) = 0.49544E-03    rms(broyden)= 0.49536E-03
  rms(prec ) = 0.83263E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4024
  0.9840  1.6116  1.6116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.17416145
  -Hartree energ DENC   =      -196.62922134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.75876449
  PAW double counting   =      2871.86670519    -2874.09218755
  entropy T*S    EENTRO =        -0.01445051
  eigenvalues    EBANDS =        -3.03680944
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06359483 eV

  energy without entropy =      -49.04914432  energy(sigma->0) =      -49.05636958


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




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


    POTLOK:  cpu time    0.0420: real time    0.0420
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    0.3704: real time    0.3704
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4163: real time    0.4163

 eigenvalue-minimisations  :   612
 total energy-change (2. order) : 0.8752522E-08  (-0.3713541E-06)
 number of electron      31.9999998 magnetization 
 augmentation part        0.7055651 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       119.42613264
  Ewald energy   TEWEN  =     -1423.17416145
  -Hartree energ DENC   =      -196.63368204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       113.75916335
  PAW double counting   =      2872.26348933    -2874.48915336
  entropy T*S    EENTRO =        -0.01445432
  eigenvalues    EBANDS =        -3.03256210
  atomic energy  EATOM  =      1342.83163313
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -49.06359482 eV

  energy without entropy =      -49.04914050  energy(sigma->0) =      -49.05636766


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




 average (electrostatic) potential at core
  the test charge radii are     0.7672  0.7089
  (the norm of the test charge is              1.0000)
       1 -25.2320       2 -25.2320       3 -25.2320       4 -25.2320       5 -61.2362
       6 -61.2362       7 -61.2362       8 -61.2362
 
 
 
 E-fermi :  10.0801     XC(G=0): -13.0275     alpha+bet :-16.6022

 Fermi energy:        10.0800981379

 k-point     1 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -13.4602      2.00000
      2     -10.2729      2.00000
      3      -6.2814      2.00000
      4      -5.3349      2.00000
      5      -2.2925      2.00000
      6      -2.2562      2.00000
      7      -1.5711      2.00000
      8      -0.8927      2.00000
      9       1.9973      2.00000
     10       3.2291      2.00000
     11       4.2817      2.00000
     12       4.4873      2.00000
     13       4.8408      2.00000
     14       5.7080      2.00000
     15       5.7594      2.00000
     16       8.3131      2.00000
     17      11.3142      0.00000
     18      12.3271      0.00000
     19      12.3615      0.00000
     20      12.6956      0.00000
     21      13.2416      0.00000
     22      15.4906      0.00000

 k-point     2 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -12.5360      2.00000
      2     -10.3024      2.00000
      3      -8.4491      2.00000
      4      -6.9939      2.00000
      5      -2.0998      2.00000
      6      -0.4142      2.00000
      7       0.4262      2.00000
      8       0.6837      2.00000
      9       1.6150      2.00000
     10       1.9399      2.00000
     11       3.4914      2.00000
     12       3.8824      2.00000
     13       3.9975      2.00000
     14       5.6257      2.00000
     15       7.9643      2.00000
     16       9.9366      1.95760
     17      10.0507      1.32236
     18      11.7317      0.00000
     19      11.7332      0.00000
     20      12.2729      0.00000
     21      14.1173      0.00000
     22      16.5580      0.00000

 k-point     3 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -11.3464      2.00000
      2     -10.3877      2.00000
      3      -9.6402      2.00000
      4      -8.5403      2.00000
      5      -0.5517      2.00000
      6      -0.3171      2.00000
      7       0.5646      2.00000
      8       1.1625      2.00000
      9       2.5820      2.00000
     10       2.9089      2.00000
     11       3.5660      2.00000
     12       4.6529      2.00000
     13       4.9489      2.00000
     14       5.2845      2.00000
     15       6.5690      2.00000
     16       6.9079      2.00000
     17       8.5316      2.00000
     18      10.5127      0.00000
     19      11.7927      0.00000
     20      12.7472      0.00000
     21      14.4475      0.00000
     22      15.6024      0.00000

 k-point     4 :      -0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -13.0622      2.00000
      2      -9.6704      2.00000
      3      -8.1306      2.00000
      4      -7.3108      2.00000
      5      -1.2786      2.00000
      6      -0.9847      2.00000
      7       0.2449      2.00000
      8       0.8201      2.00000
      9       2.2714      2.00000
     10       2.9080      2.00000
     11       3.2946      2.00000
     12       4.1768      2.00000
     13       4.8323      2.00000
     14       5.1546      2.00000
     15       5.6559      2.00000
     16       7.8705      2.00000
     17       9.8903      1.99271
     18      11.4155      0.00000
     19      12.0853      0.00000
     20      12.4126      0.00000
     21      13.0641      0.00000
     22      15.6901      0.00000

 k-point     5 :       0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -12.6724      2.00000
      2     -11.3683      2.00000
      3      -5.8242      2.00000
      4      -5.3908      2.00000
      5      -2.1419      2.00000
      6      -2.0910      2.00000
      7      -1.8220      2.00000
      8      -0.5386      2.00000
      9       0.9524      2.00000
     10       2.5519      2.00000
     11       2.9114      2.00000
     12       3.1298      2.00000
     13       4.6910      2.00000
     14       5.1346      2.00000
     15       8.0526      2.00000
     16       9.3257      2.00000
     17      12.6089      0.00000
     18      12.9754      0.00000
     19      13.7800      0.00000
     20      14.8914      0.00000
     21      15.5866      0.00000
     22      15.9647      0.00000

 k-point     6 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -11.8631      2.00000
      2     -10.8943      2.00000
      3      -7.9097      2.00000
      4      -7.2589      2.00000
      5      -2.9532      2.00000
      6      -1.8326      2.00000
      7      -0.4377      2.00000
      8       0.3692      2.00000
      9       1.3808      2.00000
     10       2.1089      2.00000
     11       3.0919      2.00000
     12       5.0079      2.00000
     13       5.7850      2.00000
     14       6.3954      2.00000
     15       9.2892      2.00000
     16       9.5545      2.00000
     17      10.5943      0.00000
     18      11.3598      0.00000
     19      13.3836      0.00000
     20      13.6741      0.00000
     21      16.2317      0.00000
     22      16.4917      0.00000

 k-point     7 :      -0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -10.6066      2.00000
      2      -9.9758      2.00000
      3      -9.6335      2.00000
      4      -9.4339      2.00000
      5      -1.9891      2.00000
      6      -1.6093      2.00000
      7      -0.8624      2.00000
      8       0.4870      2.00000
      9       3.1220      2.00000
     10       4.9546      2.00000
     11       4.9846      2.00000
     12       5.3707      2.00000
     13       5.4457      2.00000
     14       5.7088      2.00000
     15       6.1971      2.00000
     16       6.4992      2.00000
     17      10.5136      0.00000
     18      11.4696      0.00000
     19      12.5443      0.00000
     20      12.6113      0.00000
     21      16.2898      0.00000
     22      16.6354      0.00000

 k-point     8 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1     -12.2549      2.00000
      2     -10.8879      2.00000
      3      -7.7139      2.00000
      4      -7.3417      2.00000
      5      -0.6106      2.00000
      6      -0.0895      2.00000
      7       0.0341      2.00000
      8       0.2152      2.00000
      9       1.0566      2.00000
     10       1.5062      2.00000
     11       1.6177      2.00000
     12       2.3586      2.00000
     13       5.6036      2.00000
     14       6.0858      2.00000
     15       8.1519      2.00000
     16       9.3929      2.00000
     17      10.3422      0.00021
     18      11.2174      0.00000
     19      13.6077      0.00000
     20      14.1097      0.00000
     21      15.7641      0.00000
     22      15.8445      0.00000

 k-point     9 :       0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -12.7144      2.00000
      2     -10.0886      2.00000
      3      -8.9672      2.00000
      4      -6.3717      2.00000
      5      -2.0563      2.00000
      6       0.0111      2.00000
      7       0.1132      2.00000
      8       1.1582      2.00000
      9       1.2636      2.00000
     10       2.0134      2.00000
     11       3.2219      2.00000
     12       4.3042      2.00000
     13       4.6067      2.00000
     14       6.1804      2.00000
     15       7.3418      2.00000
     16       9.2729      2.00000
     17      10.3351      0.00031
     18      10.8505      0.00000
     19      11.3675      0.00000
     20      11.9164      0.00000
     21      13.8474      0.00000
     22      14.9597      0.00000

 k-point    10 :       0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -12.6141      2.00000
      2     -11.2727      2.00000
      3      -6.2700      2.00000
      4      -5.9033      2.00000
      5      -2.4651      2.00000
      6      -1.7522      2.00000
      7      -1.4628      2.00000
      8      -0.8269      2.00000
      9       0.6284      2.00000
     10       2.6448      2.00000
     11       3.6760      2.00000
     12       3.9708      2.00000
     13       5.3845      2.00000
     14       5.7220      2.00000
     15       9.2997      2.00000
     16      11.3561      0.00000
     17      12.5907      0.00000
     18      12.7528      0.00000
     19      12.9530      0.00000
     20      13.5421      0.00000
     21      13.6952      0.00000
     22      14.3162      0.00000

 k-point    11 :      -0.3750    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.6140      2.00000
      2     -11.3283      2.00000
      3      -9.0936      2.00000
      4      -6.2598      2.00000
      5      -1.5090      2.00000
      6      -1.1715      2.00000
      7      -0.4940      2.00000
      8       1.7511      2.00000
      9       1.7662      2.00000
     10       2.1676      2.00000
     11       2.1934      2.00000
     12       3.0874      2.00000
     13       4.9151      2.00000
     14       6.6790      2.00000
     15       9.8253      1.99969
     16      10.1849      0.13815
     17      10.3609      0.00007
     18      11.1396      0.00000
     19      11.6733      0.00000
     20      11.9231      0.00000
     21      15.5667      0.00000
     22      16.1575      0.00000

 k-point    12 :      -0.1250    0.1250    0.3750
  band No.  band energies     occupation 
      1     -11.5297      2.00000
      2     -10.8743      2.00000
      3      -9.0964      2.00000
      4      -8.3177      2.00000
      5      -0.6328      2.00000
      6      -0.2347      2.00000
      7       0.6718      2.00000
      8       1.4908      2.00000
      9       1.8893      2.00000
     10       3.8697      2.00000
     11       4.4067      2.00000
     12       4.8975      2.00000
     13       5.5873      2.00000
     14       5.6403      2.00000
     15       5.7578      2.00000
     16       6.2459      2.00000
     17       7.8291      2.00000
     18      10.0550      1.27746
     19      10.5243      0.00000
     20      12.4194      0.00000
     21      14.0600      0.00000
     22      15.7602      0.00000

 k-point    13 :       0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -11.9911      2.00000
      2     -10.8779      2.00000
      3      -8.2612      2.00000
      4      -7.1679      2.00000
      5      -2.5897      2.00000
      6      -1.2833      2.00000
      7       0.1268      2.00000
      8       0.7795      2.00000
      9       2.0256      2.00000
     10       2.5425      2.00000
     11       2.9149      2.00000
     12       4.4607      2.00000
     13       4.6181      2.00000
     14       5.5654      2.00000
     15       9.0100      2.00000
     16       9.3921      2.00000
     17      10.7103      0.00000
     18      11.2277      0.00000
     19      12.8700      0.00000
     20      13.1372      0.00000
     21      14.1402      0.00000
     22      15.2524      0.00000

 k-point    14 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -12.0781      2.00000
      2     -11.4714      2.00000
      3      -5.8473      2.00000
      4      -5.6648      2.00000
      5      -3.8751      2.00000
      6      -3.1848      2.00000
      7      -2.1763      2.00000
      8      -2.1371      2.00000
      9       3.2775      2.00000
     10       3.3328      2.00000
     11       3.6207      2.00000
     12       4.9143      2.00000
     13       5.7093      2.00000
     14       6.0146      2.00000
     15      10.2288      0.03547
     16      10.3062      0.00139
     17      12.7412      0.00000
     18      12.8221      0.00000
     19      12.8957      0.00000
     20      13.4235      0.00000
     21      15.0855      0.00000
     22      15.1904      0.00000

 k-point    15 :      -0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -11.3015      2.00000
      2     -11.1694      2.00000
      3      -8.3576      2.00000
      4      -7.1791      2.00000
      5      -3.3969      2.00000
      6      -3.2491      2.00000
      7      -0.1790      2.00000
      8       0.8414      2.00000
      9       2.5089      2.00000
     10       3.4973      2.00000
     11       4.2742      2.00000
     12       4.6940      2.00000
     13       4.9742      2.00000
     14       5.7149      2.00000
     15       9.8737      1.99649
     16      10.1489      0.33072
     17      11.9025      0.00000
     18      11.9363      0.00000
     19      12.2153      0.00000
     20      12.5454      0.00000
     21      15.3536      0.00000
     22      15.6268      0.00000

 k-point    16 :      -0.1250    0.3750    0.3750
  band No.  band energies     occupation 
      1     -10.7452      2.00000
      2     -10.2730      2.00000
      3      -9.4865      2.00000
      4      -9.4383      2.00000
      5      -1.7658      2.00000
      6      -0.8838      2.00000
      7       0.0954      2.00000
      8       1.6362      2.00000
      9       2.0217      2.00000
     10       3.9351      2.00000
     11       4.3455      2.00000
     12       5.3375      2.00000
     13       5.5433      2.00000
     14       5.9581      2.00000
     15       6.1254      2.00000
     16       6.2570      2.00000
     17      10.0848      0.94737
     18      11.3601      0.00000
     19      11.9166      0.00000
     20      12.1095      0.00000
     21      15.9695      0.00000
     22      16.3186      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
  6.134   9.318   0.010  -0.000   0.000   0.015  -0.000   0.000
  9.318  14.147   0.015  -0.000   0.000   0.022  -0.000   0.000
  0.010   0.015  -2.035   0.000  -0.000  -3.423   0.000  -0.000
 -0.000  -0.000   0.000  -2.036   0.002   0.000  -3.423   0.006
  0.000   0.000  -0.000   0.002  -2.036  -0.000   0.006  -3.424
  0.015   0.022  -3.423   0.000  -0.000  -5.556   0.000  -0.000
 -0.000  -0.000   0.000  -3.423   0.006   0.000  -5.554   0.012
  0.000   0.000  -0.000   0.006  -3.424  -0.000   0.012  -5.555
 total augmentation occupancy for first ion, spin component:           1
  3.418  -0.952   1.216   0.000  -0.000  -0.499   0.000  -0.000
 -0.952   0.333  -0.545   0.000   0.000   0.194   0.000   0.000
  1.216  -0.545   3.642   0.000   0.000  -1.025   0.000  -0.000
  0.000   0.000   0.000   3.061  -0.721   0.000  -0.890   0.237
 -0.000   0.000   0.000  -0.721   2.717  -0.000   0.238  -0.773
 -0.499   0.194  -1.025   0.000  -0.000   0.325   0.000   0.000
  0.000   0.000   0.000  -0.890   0.238   0.000   0.275  -0.082
 -0.000   0.000  -0.000   0.237  -0.773   0.000  -0.082   0.236


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


    CHARGE:  cpu time    0.0463: real time    0.0463
    FORLOC:  cpu time    0.0045: real time    0.0045
    FORNL :  cpu time    0.0894: real time    0.0894
    STRESS:  cpu time    0.2804: real time    0.2805
    FORCOR:  cpu time    0.0421: real time    0.0421
    FORHAR:  cpu time    0.0108: real time    0.0108
    MIXING:  cpu time    0.0012: real time    0.0012
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   119.42613   119.42613   119.42613
  Ewald    -503.54411  -483.23261  -436.39975    -0.00000    -0.00000  -167.24171
  Hartree    70.63305    38.17138    87.82599    -0.00000    -0.00000   -57.46428
  E(xc)    -126.15389  -126.39694  -125.93959    -0.00000    -0.00000    -0.09017
  Local     -44.59866   -23.04200  -122.46599     0.00000     0.00000   199.16991
  n-local   -46.58723   -50.58534   -44.88925     0.86836     0.06495    -0.40103
  augment     3.89785     3.83388     3.64958     0.00000     0.00000     0.29407
  Kinetic   547.62206   532.14955   523.01013    -3.21381    -3.75957    -1.91676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      20.69520    10.32403     4.21725     0.00000     0.00000   -27.64996
  in kB     695.49842   346.95719   141.72789     0.00000     0.00000  -929.22527
  external pressure =      394.73 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :       47.67
      direct lattice vectors                 reciprocal lattice vectors
     3.626002000  0.000000000  1.160320640     0.304026308  0.000000000 -0.088251468
     0.000000000  3.626002000  0.000000000     0.000000000  0.275785838  0.000000000
     1.160320640  0.000000000  3.997304605    -0.088251468  0.000000000  0.275785838

  length of vectors
     3.807129429  3.626002000  4.162305622     0.316575927  0.275785838  0.289561997


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.169E-07 0.637E+02 0.372E-07   0.124E-13 -.668E+02 -.711E-14   -.913E-18 0.309E+01 0.133E-16   0.553E-14 0.124E-03 0.193E-14
   -.169E-07 0.637E+02 0.372E-07   0.142E-13 -.668E+02 -.711E-14   0.260E-17 0.309E+01 -.823E-17   0.553E-14 0.124E-03 0.446E-14
   -.169E-07 0.637E+02 0.372E-07   0.142E-13 -.668E+02 -.711E-14   0.165E-17 0.309E+01 -.758E-17   0.367E-14 0.124E-03 0.590E-14
   -.169E-07 0.637E+02 0.372E-07   0.142E-13 -.668E+02 -.711E-14   0.370E-18 0.309E+01 0.134E-16   0.433E-14 0.124E-03 0.378E-14
   0.119E-06 -.460E+02 0.518E-06   -.164E-13 0.668E+02 0.104E-13   -.277E-16 -.208E+02 0.101E-16   -.218E-13 0.925E-03 -.119E-13
   0.119E-06 -.460E+02 0.518E-06   -.167E-13 0.668E+02 0.859E-14   0.462E-17 -.208E+02 0.194E-18   -.209E-13 0.925E-03 -.110E-13
   0.119E-06 -.460E+02 0.518E-06   -.106E-13 0.668E+02 0.345E-14   0.454E-16 -.208E+02 -.584E-17   -.296E-13 0.925E-03 -.381E-13
   0.119E-06 -.460E+02 0.518E-06   -.103E-13 0.668E+02 0.662E-14   0.337E-16 -.208E+02 -.154E-16   -.252E-13 0.925E-03 -.311E-13
 -----------------------------------------------------------------------------------------------
   0.409E-06 0.709E+02 0.222E-05   0.105E-14 0.426E-13 0.593E-15   0.598E-16 -.709E+02 -.120E-19   -.785E-13 0.419E-02 -.760E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.59829      0.31611      0.64470        -0.000000      0.001710      0.000000
      1.17845      2.12911      2.64336         0.000000      0.001710      0.000000
      2.99145      0.31611      3.22352        -0.000000      0.001710      0.000000
      2.41129      2.12911      1.22486        -0.000000      0.001710      0.000000
      2.37503      1.49689      3.93276         0.000000     -0.001710      0.000000
      1.79487      3.30989      1.93411         0.000000     -0.001710     -0.000000
      3.60787      1.49689      2.51427        -0.000000     -0.001710     -0.000000
      4.18803      3.30989      4.51292        -0.000000     -0.001710     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000118      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -49.06359482 eV

  energy  without entropy=      -49.04914050  energy(sigma->0) =      -49.05636766
 
 d Force = 0.1518676E-03[ 0.180E-04, 0.286E-03]  d Energy = 0.1544251E-03-0.256E-05
 d Force =-0.7012600E+00[-0.703E+00,-0.699E+00]  d Ewald  =-0.7012595E+00-0.549E-06


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


    POTLOK:  cpu time    0.0419: real time    0.0419


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    3.1060: real time    3.1065
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    51539. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3499. kBytes
   fftplans  :       4596. kBytes
   grid      :       8712. kBytes
   one-center:         24. kBytes
   wavefun   :       4708. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       35.681
                            User time (sec):       35.226
                          System time (sec):        0.455
                         Elapsed time (sec):       36.031
  
                   Maximum memory used (kb):      142360.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       121314
                          Major page faults:            3
                 Voluntary context switches:          594
