 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:21:42
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
 POTCAR:   PAW_PBE As 06Sep2000                   
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
   VRHFIN =Ga: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =  2149.0616 eV,  157.9516 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ga_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   69.723; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  282.697; ENMIN  =  212.022 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  490.690                                                            
   DEXC   =    -.001                                                            
   RMAX   =    2.742    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.413    radius for radial grids                                 
   QCUT   =   -4.558; QGAM   =    9.117    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2  -.400     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     3  -.100      7  2.300                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           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  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_PBE As 06Sep2000                   
   VRHFIN =As: s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   170.0753 eV,   12.5002 Ry                                         
                                                                                
   TITEL  = PAW_PBE As 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.900    partial core radius                                     
   POMASS =   74.922; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    2.100    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  208.680; ENMIN  =  156.510 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  462.758                                                            
   DEXC   =    -.108                                                            
   RMAX   =    3.192    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.140    radius for radial grids                                 
   QCUT   =   -3.916; QGAM   =    7.833    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.100                                                     
     0   .000     23  2.100                                                     
     1   .000     23  2.100                                                     
     1   .000     23  2.100                                                     
     2   .000     23  2.100                                                     
     3  -.100      7  2.100                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 PAW_PBE Ga_d 06Sep2000                 :
 energy of atom  1       EATOM=-2149.0616
 kinetic energy error for atom=    0.0253 (will be added to EATOM!!)
 PAW_PBE As 06Sep2000                   :
 energy of atom  2       EATOM= -170.0753
 kinetic energy error for atom=    0.0022 (will be added to EATOM!!)
 
 
 POSCAR: Ga3 As4                                 
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 2.03d, (02/18/09)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.000-   4 2.44   5 2.44   6 2.44   7 2.44
   2  0.000  0.500  0.500-   4 2.44   5 2.44   6 2.44   7 2.44
   3  0.500  0.000  0.500-   4 2.44   5 2.44   6 2.44   7 2.44
   4  0.250  0.250  0.250-   1 2.44   2 2.44   3 2.44
   5  0.750  0.750  0.250-   1 2.44   2 2.44   3 2.44
   6  0.250  0.750  0.750-   1 2.44   2 2.44   3 2.44
   7  0.750  0.250  0.750-   1 2.44   2 2.44   3 2.44
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     5.6266000000
  
  Lattice vectors:
  
 A1 = (   5.6266000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   5.6266000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.6266000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .

Analysis of symmetry for dynamics (positions and initial velocities):

 Subroutine DYNSYM returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 24 trial space group operations
 (whereof 24 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry T_d .

Analysis of magnetic symmetry:

 Subroutine MAGSYM returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 24 trial space group operations
 (whereof 24 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry T_d .
 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.044432  0.044432  0.044432      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     39
   number of dos      NEDOS =    301   number of ions     NIONS =      7
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3410
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               3   4
 NGX,Y,Z   is equivalent  to a cutoff of   7.09,  7.09,  7.09 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  14.18, 14.18, 14.18 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
 SYSTEM =  unknown system                          
 POSCAR =  Ga3 As4                                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    medium, high low
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  313.0 eV  23.00 Ry    4.80 a.u.   8.12  8.12  8.12*2*pi/ulx,y,z
   ENINI  =  313.0     initial cutoff
   ENAUG  =  490.7 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   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-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    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 =****** mass=  -0.723E-27a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  69.72 74.92
  Ionic Valenz
   ZVAL   =  13.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =      59.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.64E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.45       171.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.132695  2.140482 17.456232  1.282997
  Thomas-Fermi vector in A             =   2.269396
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 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

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 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            9
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      313.00
  volume of cell :      178.13
      direct lattice vectors                 reciprocal lattice vectors
     5.626600000  0.000000000  0.000000000     0.177727224  0.000000000  0.000000000
     0.000000000  5.626600000  0.000000000     0.000000000  0.177727224  0.000000000
     0.000000000  0.000000000  5.626600000     0.000000000  0.000000000  0.177727224

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.04443181  0.04443181  0.04443181       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.25000000  0.25000000  0.25000000
   0.75000000  0.75000000  0.25000000
   0.25000000  0.75000000  0.75000000
   0.75000000  0.25000000  0.75000000
 
 position of ions in cartesian coordinates  (Angst):
   2.81330000  2.81330000  0.00000000
   0.00000000  2.81330000  2.81330000
   2.81330000  0.00000000  2.81330000
   1.40665000  1.40665000  1.40665000
   4.21995000  4.21995000  1.40665000
   1.40665000  4.21995000  4.21995000
   4.21995000  1.40665000  4.21995000
 


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


 k-point  1 :  0.25000.25000.2500  plane waves:    2238

 maximum and minimum number of plane-waves per node :    2238   2238

 maximum number of plane-waves:    2238
 maximal index in each direction: 
   IXMAX=  7   IYMAX=  7   IZMAX=  7
   IXMIN= -8   IYMIN= -8   IZMIN= -8

 WARNING: aliasing errors must be expected set NGX to  32 to avoid them
 WARNING: aliasing errors must be expected set NGY to  32 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  32 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node  48219. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      895. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      217. kBytes
   wavefun   :     2925. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   4913 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   59.0000000 magnetization    7.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3119 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.315
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.03: real time    0.01
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.78: real time    0.60
    SETDIJ:  cpu time    0.13: real time    0.14
     EDDAV:  cpu time    5.34: real time    1.35
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.25: real time    2.09

 eigenvalue-minimisations  :   170
 total energy-change (2. order) : 0.4229891E+03  (-0.2007687E+04)
 number of electron   59.0000000 magnetization    7.0000000
 augmentation part    59.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =         0.02701115
  eigenvalues    EBANDS =        -2.76037623
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       422.98908937 eV

  energy without entropy =      422.96207822  energy(sigma->0) =      422.98008566


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




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


     EDDAV:  cpu time    4.83: real time    1.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.84: real time    1.22

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.3865495E+03  (-0.3714938E+03)
 number of electron   59.0000000 magnetization    7.0000000
 augmentation part    59.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =         0.01239900
  eigenvalues    EBANDS =      -389.29527462
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =        36.43957884 eV

  energy without entropy =       36.42717984  energy(sigma->0) =       36.43544584


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




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


     EDDAV:  cpu time    5.06: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.07: real time    1.29

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.6013793E+02  (-0.5943478E+02)
 number of electron   59.0000000 magnetization    7.0000000
 augmentation part    59.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =        -0.04641664
  eigenvalues    EBANDS =      -449.37438485
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -23.69834703 eV

  energy without entropy =      -23.65193039  energy(sigma->0) =      -23.68287482


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




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


     EDDAV:  cpu time    5.16: real time    1.30
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.17: real time    1.30

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2761146E+01  (-0.2741315E+01)
 number of electron   59.0000000 magnetization    7.0000000
 augmentation part    59.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =        -0.05634351
  eigenvalues    EBANDS =      -452.12560429
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -26.45949334 eV

  energy without entropy =      -26.40314983  energy(sigma->0) =      -26.44071217


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




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


     EDDAV:  cpu time    5.03: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.21: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.27: real time    1.39

 eigenvalue-minimisations  :   179
 total energy-change (2. order) :-0.5209741E-01  (-0.5206078E-01)
 number of electron   58.9999024 magnetization    1.6722037
 augmentation part    21.9363565 magnetization    0.6487497

 Broyden mixing:
  rms(total) = 0.12108E+01    rms(broyden)= 0.12108E+01
  rms(prec ) = 0.13553E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =        -0.05636342
  eigenvalues    EBANDS =      -452.17768179
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -26.51159075 eV

  energy without entropy =      -26.45522733  energy(sigma->0) =      -26.49280294


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.49: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.35: real time    2.15

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.5968758E+00  (-0.9241162E-01)
 number of electron   58.9999023 magnetization    1.2361486
 augmentation part    22.0091232 magnetization    0.0854548

 Broyden mixing:
  rms(total) = 0.46820E+00    rms(broyden)= 0.46820E+00
  rms(prec ) = 0.57263E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7433
  0.7433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2480.67346062
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.63015858
  PAW double counting   =      4604.69719885    -5577.43763180
  entropy T*S    EENTRO =        -0.04174286
  eigenvalues    EBANDS =      -462.43994776
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.10846659 eV

  energy without entropy =      -27.06672372  energy(sigma->0) =      -27.09455230


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.45: real time    1.38
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.31: real time    2.13

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1306800E+00  (-0.2428591E-01)
 number of electron   58.9999024 magnetization    1.0450692
 augmentation part    22.0294749 magnetization   -0.1481327

 Broyden mixing:
  rms(total) = 0.16677E+00    rms(broyden)= 0.16677E+00
  rms(prec ) = 0.27419E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9157
  0.7140  1.1174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.82538602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.55732280
  PAW double counting   =      4644.43249399    -5619.50663932
  entropy T*S    EENTRO =        -0.03255646
  eigenvalues    EBANDS =      -462.02134061
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.23914660 eV

  energy without entropy =      -27.20659014  energy(sigma->0) =      -27.22829445


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




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


    POTLOK:  cpu time    0.53: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.33: real time    1.35
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.24: real time    2.10

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1289639E-01  (-0.1200030E-01)
 number of electron   58.9999024 magnetization    1.0699713
 augmentation part    22.0419619 magnetization   -0.1041517

 Broyden mixing:
  rms(total) = 0.66067E-01    rms(broyden)= 0.66067E-01
  rms(prec ) = 0.10344E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1365
  1.8342  0.8771  0.6981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.46669439
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.65466994
  PAW double counting   =      4699.63581228    -5678.32523438
  entropy T*S    EENTRO =        -0.03725871
  eigenvalues    EBANDS =      -459.84450397
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.22625022 eV

  energy without entropy =      -27.18899150  energy(sigma->0) =      -27.21383064


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




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


    POTLOK:  cpu time    0.56: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.87: real time    1.23
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.81: real time    1.98

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.5380544E-02  (-0.2088033E-02)
 number of electron   58.9999024 magnetization    1.1142378
 augmentation part    22.0418344 magnetization   -0.0755428

 Broyden mixing:
  rms(total) = 0.23666E-01    rms(broyden)= 0.23666E-01
  rms(prec ) = 0.34741E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2178
  2.3791  1.0282  0.7923  0.6716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.19803105
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.70973280
  PAW double counting   =      4725.36291082    -5705.89470463
  entropy T*S    EENTRO =        -0.03472792
  eigenvalues    EBANDS =      -458.33376980
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.23163076 eV

  energy without entropy =      -27.19690284  energy(sigma->0) =      -27.22005479


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




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


    POTLOK:  cpu time    0.59: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.21: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.19: real time    2.08

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1019275E-02  (-0.2702177E-03)
 number of electron   58.9999024 magnetization    1.1204721
 augmentation part    22.0410991 magnetization   -0.0658095

 Broyden mixing:
  rms(total) = 0.92846E-02    rms(broyden)= 0.92846E-02
  rms(prec ) = 0.15009E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2199
  2.5604  1.2238  0.9222  0.7471  0.6462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.15883487
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.72800145
  PAW double counting   =      4729.87711205    -5710.70422949
  entropy T*S    EENTRO =        -0.03495805
  eigenvalues    EBANDS =      -458.09670014
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.23265003 eV

  energy without entropy =      -27.19769198  energy(sigma->0) =      -27.22099735


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




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


    POTLOK:  cpu time    0.58: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.57: real time    1.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    5.55: real time    1.91

 eigenvalue-minimisations  :   155
 total energy-change (2. order) :-0.2408697E-03  (-0.6333170E-04)
 number of electron   58.9999024 magnetization    1.1114428
 augmentation part    22.0407561 magnetization   -0.0737985

 Broyden mixing:
  rms(total) = 0.35713E-02    rms(broyden)= 0.35712E-02
  rms(prec ) = 0.59973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2625
  2.6060  1.6461  0.6368  0.7369  0.8689  1.0805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.18037105
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.73772277
  PAW double counting   =      4730.18851078    -5711.00962285
  entropy T*S    EENTRO =        -0.03523469
  eigenvalues    EBANDS =      -458.09085488
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.23289090 eV

  energy without entropy =      -27.19765622  energy(sigma->0) =      -27.22114601


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




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


    POTLOK:  cpu time    0.58: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.38: real time    1.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.09: real time    1.73

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.8228778E-04  (-0.1281067E-04)
 number of electron   58.9999024 magnetization    1.1114428
 augmentation part    22.0407561 magnetization   -0.0737985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.23787664
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.74227909
  PAW double counting   =      4729.50055579    -5710.27540752
  entropy T*S    EENTRO =        -0.03498859
  eigenvalues    EBANDS =      -458.08449433
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.23297319 eV

  energy without entropy =      -27.19798460  energy(sigma->0) =      -27.22131033


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.1284       2 -31.1284       3 -31.1284       4 -52.2637       5 -52.2637
       6 -52.2637       7 -52.2637
 
 
 
 E-fermi :   2.3784     XC(G=0):  -9.0565     alpha+bet : -8.0096
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.6354      1.00000
      2     -12.6126      1.00000
      3     -12.6126      1.00000
      4     -12.5744      1.00000
      5     -12.5408      1.00000
      6     -12.5408      1.00000
      7     -12.5136      1.00000
      8     -12.5136      1.00000
      9     -12.5086      1.00000
     10     -12.4914      1.00000
     11     -12.4914      1.00000
     12     -12.4784      1.00000
     13     -12.4575      1.00000
     14     -12.4415      1.00000
     15     -12.4415      1.00000
     16      -9.5540      1.00000
     17      -8.3191      1.00000
     18      -8.3191      1.00000
     19      -7.9838      1.00000
     20      -3.8839      1.00000
     21      -3.8839      1.00000
     22      -2.2366      1.00000
     23      -0.7843      1.00000
     24      -0.7843      1.00000
     25      -0.6314      1.00000
     26       0.2576      1.00000
     27       0.8244      1.00000
     28       0.8244      1.00000
     29       0.9538      1.00000
     30       2.3717      0.52837
     31       2.3717      0.52837
     32       4.1451      0.00000
     33       4.9699      0.00000
     34       4.9699      0.00000
     35       6.8123      0.00000
     36       7.2002      0.00000
     37       7.2002      0.00000
     38       7.8853      0.00000
     39       7.8854      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.6226      1.00000
      2     -12.6004      1.00000
      3     -12.6004      1.00000
      4     -12.5645      1.00000
      5     -12.5336      1.00000
      6     -12.5336      1.00000
      7     -12.5069      1.00000
      8     -12.5069      1.00000
      9     -12.5019      1.00000
     10     -12.4861      1.00000
     11     -12.4861      1.00000
     12     -12.4733      1.00000
     13     -12.4530      1.00000
     14     -12.4375      1.00000
     15     -12.4375      1.00000
     16      -9.3913      1.00000
     17      -8.1372      1.00000
     18      -8.1372      1.00000
     19      -7.7772      1.00000
     20      -3.8016      1.00000
     21      -3.8016      1.00000
     22      -2.1097      1.00000
     23      -0.6826      1.00000
     24      -0.6826      1.00000
     25      -0.3763      1.00000
     26       0.3628      1.00000
     27       0.9822      1.00000
     28       0.9822      1.00000
     29       1.2497      1.00000
     30       2.6752     -0.02837
     31       2.6752     -0.02837
     32       4.2449      0.00000
     33       5.0474      0.00000
     34       5.0474      0.00000
     35       6.9208      0.00000
     36       7.2989      0.00000
     37       7.2989      0.00000
     38       7.9966      0.00000
     39       7.9968      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-16.233   0.000   0.000   0.000   0.000  10.208   0.000   0.000
  0.000 -16.207   0.000   0.000   0.000   0.000  10.184   0.000
  0.000   0.000 -16.193   0.000   0.000   0.000   0.000  10.172
  0.000   0.000   0.000 -16.207   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.230   0.000   0.000   0.000
 10.208   0.000   0.000   0.000   0.000  -4.420   0.000   0.000
  0.000  10.184   0.000   0.000   0.000   0.000  -4.400   0.000
  0.000   0.000  10.172   0.000   0.000   0.000   0.000  -4.390
  0.000   0.000   0.000  10.184   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.206   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-16.227   0.000   0.000   0.000   0.000  10.202   0.000   0.000
  0.000 -16.201   0.000   0.000   0.000   0.000  10.179   0.000
  0.000   0.000 -16.188   0.000   0.000   0.000   0.000  10.167
  0.000   0.000   0.000 -16.201   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.226   0.000   0.000   0.000
 10.202   0.000   0.000   0.000   0.000  -4.414   0.000   0.000
  0.000  10.179   0.000   0.000   0.000   0.000  -4.394   0.000
  0.000   0.000  10.167   0.000   0.000   0.000   0.000  -4.385
  0.000   0.000   0.000  10.179   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.202   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.047   0.000   0.000   0.000   0.000   0.066   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.121   0.000   0.000
  0.000   2.045   0.000   0.000   0.000   0.000   0.063   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.121   0.000
  0.000   0.000   2.015   0.000   0.000   0.000   0.000   0.025   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.045   0.000   0.000   0.000   0.000   0.063   0.000   0.000   0.000   0.121   0.000   0.000  -0.060
  0.000   0.000   0.000   0.000   2.013   0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.000   0.000
  0.066   0.000   0.000   0.000   0.000   0.086   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.202   0.000   0.000
  0.000   0.063   0.000   0.000   0.000   0.000   0.080   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.200   0.000
  0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.035   0.000   0.000   0.017   0.008   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.063   0.000   0.000   0.000   0.000   0.080   0.000   0.000   0.000   0.200   0.000   0.000  -0.066
  0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.017   0.000   0.000   1.430  -0.295   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.008   0.000   0.000  -0.295   0.135   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.121   0.000   0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.876   0.000   0.000  -0.265
  0.121   0.000   0.000   0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.016   0.000   0.000
  0.000   0.121   0.000   0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.876   0.000
  0.000   0.000   0.000  -0.060   0.000   0.000   0.000   0.000  -0.066   0.000   0.000   0.000  -0.265   0.000   0.000   0.098
 -0.061   0.000   0.000   0.000   0.000  -0.068   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.288   0.000   0.000
  0.000  -0.060   0.000   0.000   0.000   0.000  -0.066   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.265   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.007   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.007   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000
  0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.013   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.013   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000  -0.009  -0.004   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.004   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.013   0.000   0.000   0.000   0.019   0.000   0.000  -0.003
 -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.013   0.000   0.000
  0.000   0.007   0.000   0.000   0.000   0.000   0.013   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.019   0.000
  0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000  -0.003   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.232973 eV

  energy  without entropy=      -27.197985  energy(sigma->0) =      -27.221310
 
    CHARGE:  cpu time    0.20: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.68: real time    0.68
    STRESS:  cpu time    3.15: real time    0.97
    FORCOR:  cpu time    0.52: real time    0.52
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.04: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   204.23113   204.23113   204.23113
  Ewald   -1194.49342 -1194.49342 -1194.49342     0.00000     0.00000     0.00000
  Hartree   825.78989   825.78989   825.78989     0.00000     0.00000     0.00000
  E(xc)    -299.54918  -299.54918  -299.54917     0.00000     0.00000     0.00000
  Local     117.20127   117.20127   117.20127     0.00000     0.00000     0.00000
  n-local   106.76288   106.76289   106.76291    -0.12997    -0.12997    -0.12998
  augment  -134.93721  -134.93720  -134.93718     0.00002     0.00002     0.00003
  Kinetic   376.52421   376.52421   376.52422    -0.14306    -0.14307    -0.14307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.52960     1.52960     1.52960     0.00000     0.00000     0.00000
  in kB      13.75785    13.75785    13.75785     0.00000     0.00000     0.00000
  external pressure =       13.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.00
  volume of cell :      178.13
      direct lattice vectors                 reciprocal lattice vectors
     5.626600000  0.000000000  0.000000000     0.177727224  0.000000000  0.000000000
     0.000000000  5.626600000  0.000000000     0.000000000  0.177727224  0.000000000
     0.000000000  0.000000000  5.626600000     0.000000000  0.000000000  0.177727224

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E-12 -.378E-11 -.454E-11   0.311E-13 0.115E-13 -.169E-13   0.000E+00 0.416E-16 -.139E-16   -.198E-12 -.999E-13 0.351E-12
   0.911E-13 0.905E-12 0.497E-12   0.258E-13 0.115E-13 0.169E-13   -.486E-16 -.694E-17 -.416E-16   -.852E-13 -.155E-12 0.163E-12
   0.892E-12 0.716E-13 -.544E-11   0.311E-13 0.169E-13 0.169E-13   -.416E-16 0.208E-16 0.208E-16   -.211E-12 -.218E-12 0.233E-12
   0.687E+02 0.687E+02 0.687E+02   -.697E+02 -.697E+02 -.697E+02   0.758E+00 0.758E+00 0.758E+00   -.244E-02 -.244E-02 -.244E-02
   -.687E+02 -.687E+02 0.687E+02   0.697E+02 0.697E+02 -.697E+02   -.758E+00 -.758E+00 0.758E+00   0.244E-02 0.244E-02 -.244E-02
   0.687E+02 -.687E+02 -.687E+02   -.697E+02 0.697E+02 0.697E+02   0.758E+00 -.758E+00 -.758E+00   -.244E-02 0.244E-02 0.244E-02
   -.687E+02 0.687E+02 -.687E+02   0.697E+02 -.697E+02 0.697E+02   -.758E+00 0.758E+00 -.758E+00   0.244E-02 -.244E-02 0.244E-02
 -----------------------------------------------------------------------------------------------
   0.144E-11 -.296E-11 -.958E-11   0.000E+00 -.284E-13 0.142E-13   -.222E-15 0.111E-15 -.222E-15   -.400E-12 -.478E-12 0.717E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81330      2.81330      0.00000         0.000000      0.000000      0.000000
      0.00000      2.81330      2.81330         0.000000      0.000000      0.000000
      2.81330      0.00000      2.81330         0.000000      0.000000      0.000000
      1.40665      1.40665      1.40665        -0.296349     -0.296349     -0.296349
      4.21995      4.21995      1.40665         0.296349      0.296349     -0.296349
      1.40665      4.21995      4.21995        -0.296349      0.296349      0.296349
      4.21995      1.40665      4.21995         0.296349     -0.296349      0.296349
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.77: real time    0.62


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


  FORCES: max atom, RMS     0.513291    0.388012
  FORCE total and by dimension    1.026583    0.296349


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.37: real time    0.09
     LOOP+:  cpu time   74.20: real time   24.71
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.66: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.52: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.55: real time    2.16

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.4047372E-01  (-0.1092156E+00)
 number of electron   58.9999024 magnetization    1.1174524
 augmentation part    22.0491555 magnetization   -0.0752216

 Broyden mixing:
  rms(total) = 0.15092E-01    rms(broyden)= 0.15084E-01
  rms(prec ) = 0.25457E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3595.40872759
  -1/2 Hartree   DENC   =     -2466.64105954
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.62904003
  PAW double counting   =      4728.97273665    -5709.72794492
  entropy T*S    EENTRO =        -0.03430161
  eigenvalues    EBANDS =      -456.69562161
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.27336462 eV

  energy without entropy =      -27.23906301  energy(sigma->0) =      -27.26193075


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.24: real time    1.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.11: real time    2.09

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.5780768E-02  (-0.6064134E-02)
 number of electron   58.9999023 magnetization    1.1173347
 augmentation part    22.0422126 magnetization   -0.0740793

 Broyden mixing:
  rms(total) = 0.75794E-02    rms(broyden)= 0.75777E-02
  rms(prec ) = 0.15003E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  0.7639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3595.40872759
  -1/2 Hartree   DENC   =     -2466.78909722
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.64196261
  PAW double counting   =      4726.45032378    -5707.20529736
  entropy T*S    EENTRO =        -0.03441506
  eigenvalues    EBANDS =      -456.56640852
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.27914539 eV

  energy without entropy =      -27.24473033  energy(sigma->0) =      -27.26767370


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




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


    POTLOK:  cpu time    0.49: real time    0.50
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.91: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.54: real time    1.87

 eigenvalue-minimisations  :   171
 total energy-change (2. order) : 0.3696159E-04  (-0.7675170E-04)
 number of electron   58.9999023 magnetization    1.1173347
 augmentation part    22.0422126 magnetization   -0.0740793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3595.40872759
  -1/2 Hartree   DENC   =     -2466.70279679
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.64323997
  PAW double counting   =      4725.13912981    -5705.80846911
  entropy T*S    EENTRO =        -0.03439038
  eigenvalues    EBANDS =      -456.73960828
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.27910843 eV

  energy without entropy =      -27.24471805  energy(sigma->0) =      -27.26764497


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.1071       2 -31.1071       3 -31.1071       4 -52.2626       5 -52.2626
       6 -52.2626       7 -52.2626
 
 
 
 E-fermi :   2.3598     XC(G=0):  -9.0659     alpha+bet : -8.0096
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.6098      1.00000
      2     -12.5851      1.00000
      3     -12.5851      1.00000
      4     -12.5481      1.00000
      5     -12.5166      1.00000
      6     -12.5166      1.00000
      7     -12.4881      1.00000
      8     -12.4881      1.00000
      9     -12.4829      1.00000
     10     -12.4679      1.00000
     11     -12.4679      1.00000
     12     -12.4551      1.00000
     13     -12.4332      1.00000
     14     -12.4178      1.00000
     15     -12.4178      1.00000
     16      -9.5106      1.00000
     17      -8.2933      1.00000
     18      -8.2933      1.00000
     19      -7.9656      1.00000
     20      -3.8488      1.00000
     21      -3.8488      1.00000
     22      -2.2254      1.00000
     23      -0.7585      1.00000
     24      -0.7585      1.00000
     25      -0.6260      1.00000
     26       0.2794      1.00000
     27       0.8704      1.00000
     28       0.8704      1.00000
     29       0.8966      1.00000
     30       2.3529      0.52936
     31       2.3529      0.52936
     32       4.1874      0.00000
     33       4.9542      0.00000
     34       4.9542      0.00000
     35       6.7411      0.00000
     36       7.1886      0.00000
     37       7.1886      0.00000
     38       7.8558      0.00000
     39       7.8558      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5978      1.00000
      2     -12.5738      1.00000
      3     -12.5738      1.00000
      4     -12.5390      1.00000
      5     -12.5101      1.00000
      6     -12.5101      1.00000
      7     -12.4823      1.00000
      8     -12.4823      1.00000
      9     -12.4771      1.00000
     10     -12.4634      1.00000
     11     -12.4634      1.00000
     12     -12.4508      1.00000
     13     -12.4298      1.00000
     14     -12.4149      1.00000
     15     -12.4149      1.00000
     16      -9.3466      1.00000
     17      -8.1104      1.00000
     18      -8.1104      1.00000
     19      -7.7583      1.00000
     20      -3.7649      1.00000
     21      -3.7649      1.00000
     22      -2.0946      1.00000
     23      -0.6552      1.00000
     24      -0.6552      1.00000
     25      -0.3761      1.00000
     26       0.3865      1.00000
     27       1.0314      1.00000
     28       1.0314      1.00000
     29       1.1879      1.00000
     30       2.6520     -0.02936
     31       2.6520     -0.02936
     32       4.2898      0.00000
     33       5.0339      0.00000
     34       5.0339      0.00000
     35       6.8507      0.00000
     36       7.2885      0.00000
     37       7.2885      0.00000
     38       7.9687      0.00000
     39       7.9687      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-16.213   0.000   0.000   0.000   0.000  10.189   0.000   0.000
  0.000 -16.187   0.000   0.000   0.000   0.000  10.166   0.000
  0.000   0.000 -16.173   0.000   0.000   0.000   0.000  10.154
  0.000   0.000   0.000 -16.187   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.211   0.000   0.000   0.000
 10.189   0.000   0.000   0.000   0.000  -4.403   0.000   0.000
  0.000  10.166   0.000   0.000   0.000   0.000  -4.383   0.000
  0.000   0.000  10.154   0.000   0.000   0.000   0.000  -4.373
  0.000   0.000   0.000  10.166   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.188   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-16.208   0.000   0.000   0.000   0.000  10.185   0.000   0.000
  0.000 -16.183   0.000   0.000   0.000   0.000  10.162   0.000
  0.000   0.000 -16.170   0.000   0.000   0.000   0.000  10.151
  0.000   0.000   0.000 -16.183   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.207   0.000   0.000   0.000
 10.185   0.000   0.000   0.000   0.000  -4.398   0.000   0.000
  0.000  10.162   0.000   0.000   0.000   0.000  -4.378   0.000
  0.000   0.000  10.151   0.000   0.000   0.000   0.000  -4.369
  0.000   0.000   0.000  10.162   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.184   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.047   0.000   0.000   0.000   0.000   0.066   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.121   0.000   0.000
  0.000   2.043   0.000   0.000   0.000   0.000   0.060   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.117   0.000
  0.000   0.000   2.014   0.000   0.000   0.000   0.000   0.024   0.000   0.000   0.005   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.043   0.000   0.000   0.000   0.000   0.060   0.000   0.000   0.000   0.117   0.000   0.000  -0.059
  0.000   0.000   0.000   0.000   2.013   0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.000   0.000
  0.066   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.202   0.000   0.000
  0.000   0.060   0.000   0.000   0.000   0.000   0.076   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.195   0.000
  0.000   0.000   0.024   0.000   0.000   0.000   0.000   0.033   0.000   0.000   0.013   0.009   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.060   0.000   0.000   0.000   0.000   0.076   0.000   0.000   0.000   0.195   0.000   0.000  -0.064
  0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.013   0.000   0.000   1.432  -0.290   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.009   0.000   0.000  -0.290   0.133   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.117   0.000   0.000   0.000   0.000   0.195   0.000   0.000   0.000   0.868   0.000   0.000  -0.263
  0.121   0.000   0.000   0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.998   0.000   0.000
  0.000   0.117   0.000   0.000   0.000   0.000   0.195   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.868   0.000
  0.000   0.000   0.000  -0.059   0.000   0.000   0.000   0.000  -0.064   0.000   0.000   0.000  -0.263   0.000   0.000   0.097
 -0.060   0.000   0.000   0.000   0.000  -0.067   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.280   0.000   0.000
  0.000  -0.059   0.000   0.000   0.000   0.000  -0.064   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.263   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.007   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.007   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000
  0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.013   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.013   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000  -0.009  -0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.013   0.000   0.000   0.000   0.021   0.000   0.000  -0.003
 -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.012   0.000   0.000
  0.000   0.007   0.000   0.000   0.000   0.000   0.013   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.021   0.000
  0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000  -0.003   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.279108 eV

  energy  without entropy=      -27.244718  energy(sigma->0) =      -27.267645
 
    CHARGE:  cpu time    0.20: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.68: real time    0.68
    STRESS:  cpu time    2.63: real time    0.85
    FORCOR:  cpu time    0.51: real time    0.51
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   204.23113   204.23113   204.23113
  Ewald   -1198.47115 -1198.47115 -1198.47115     0.00000     0.00000     0.00000
  Hartree   822.16551   822.16551   822.16551     0.00000     0.00000     0.00000
  E(xc)    -299.42180  -299.42180  -299.42180     0.00000     0.00000     0.00000
  Local     125.18046   125.18046   125.18046     0.00000     0.00000     0.00000
  n-local   106.03680   106.03680   106.03679    -0.15424    -0.15424    -0.15424
  augment  -134.96419  -134.96422  -134.96417     0.00000     0.00000     0.00000
  Kinetic   376.01452   376.01452   376.01452    -0.18466    -0.18466    -0.18466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.77128     0.77128     0.77128     0.00000     0.00000     0.00000
  in kB       6.93720     6.93720     6.93720     0.00000     0.00000     0.00000
  external pressure =        6.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.00
  volume of cell :      178.13
      direct lattice vectors                 reciprocal lattice vectors
     5.626600000  0.000000000  0.000000000     0.177727224  0.000000000  0.000000000
     0.000000000  5.626600000  0.000000000     0.000000000  0.177727224  0.000000000
     0.000000000  0.000000000  5.626600000     0.000000000  0.000000000  0.177727224

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.932E-12 -.377E-11 -.455E-11   0.178E-14 -.169E-13 0.311E-13   -.555E-16 0.208E-16 -.139E-16   0.341E-13 -.138E-12 0.659E-12
   0.908E-13 0.921E-12 0.476E-12   0.329E-13 -.178E-14 0.888E-15   -.416E-16 0.208E-16 -.139E-16   0.984E-13 -.254E-12 -.387E-13
   0.910E-12 0.509E-13 -.542E-11   -.124E-13 0.124E-13 -.133E-13   -.347E-16 -.139E-16 0.208E-16   -.896E-13 -.163E-12 0.407E-12
   0.683E+02 0.683E+02 0.683E+02   -.694E+02 -.694E+02 -.694E+02   0.814E+00 0.814E+00 0.814E+00   0.363E-01 0.363E-01 0.363E-01
   -.683E+02 -.683E+02 0.683E+02   0.694E+02 0.694E+02 -.694E+02   -.814E+00 -.814E+00 0.814E+00   -.363E-01 -.363E-01 0.363E-01
   0.683E+02 -.683E+02 -.683E+02   -.694E+02 0.694E+02 0.694E+02   0.814E+00 -.814E+00 -.814E+00   0.363E-01 -.363E-01 -.363E-01
   -.683E+02 0.683E+02 -.683E+02   0.694E+02 -.694E+02 0.694E+02   -.814E+00 0.814E+00 -.814E+00   -.363E-01 0.363E-01 -.363E-01
 -----------------------------------------------------------------------------------------------
   -.731E-06 -.731E-06 -.898E-07   0.142E-13 0.284E-13 0.284E-13   -.333E-15 -.222E-15 -.333E-15   -.164E-13 -.607E-12 0.112E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81330      2.81330      0.00000         0.000000      0.000000      0.000000
      0.00000      2.81330      2.81330         0.000000      0.000000      0.000000
      2.81330      0.00000      2.81330         0.000000      0.000000      0.000000
      1.39235      1.39235      1.39235        -0.241579     -0.241579     -0.241579
      4.23425      4.23425      1.39235         0.241579      0.241579     -0.241579
      1.39235      4.23425      4.23425        -0.241579      0.241579      0.241579
      4.23425      1.39235      4.23425         0.241579     -0.241579      0.241579
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000
 d Force = 0.4614344E-01[ 0.414E-01, 0.508E-01]  d Energy = 0.4613524E-01 0.820E-05
 d Force = 0.1193233E+02[ 0.119E+02, 0.120E+02]  d Ewald  = 0.1193317E+02-0.840E-03


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


    POTLOK:  cpu time    0.66: real time    0.63


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


  FORCES: max atom, RMS     0.418428    0.316302
  FORCE total and by dimension    0.836855    0.241579
 Steepest descent step on ions:
 trial-energy change:   -0.046135  1 .order   -0.046143   -0.050842   -0.041445
  (g-gl).g = 0.508E-01      g.g   = 0.508E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.508E-01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   5.41083) maximal distance =0.05718662
 next E    =   -27.370521   (d E  =  -0.13755)


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.38: real time    0.10
     LOOP+:  cpu time   23.60: real time    9.32
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.67: real time    0.50
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.54: real time    1.41
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.57: real time    2.17

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2934644E-01  (-0.9623197E+00)
 number of electron   58.9999118 magnetization    1.1298408
 augmentation part    22.0769208 magnetization   -0.0800901

 Broyden mixing:
  rms(total) = 0.47564E-01    rms(broyden)= 0.47542E-01
  rms(prec ) = 0.81777E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3630.76233561
  -1/2 Hartree   DENC   =     -2435.05274055
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.29913261
  PAW double counting   =      4723.31718317    -5703.90641322
  entropy T*S    EENTRO =        -0.03236299
  eigenvalues    EBANDS =      -452.80346920
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.30849184 eV

  energy without entropy =      -27.27612885  energy(sigma->0) =      -27.29770417


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




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


    POTLOK:  cpu time    0.50: real time    0.50
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.45: real time    1.38
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.33: real time    2.16

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.5564727E-01  (-0.5869576E-01)
 number of electron   58.9999119 magnetization    1.1298298
 augmentation part    22.0458322 magnetization   -0.0776188

 Broyden mixing:
  rms(total) = 0.23720E-01    rms(broyden)= 0.23716E-01
  rms(prec ) = 0.48408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  0.7767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3630.76233561
  -1/2 Hartree   DENC   =     -2435.23355523
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.33786231
  PAW double counting   =      4715.24791196    -5695.80737778
  entropy T*S    EENTRO =        -0.03258406
  eigenvalues    EBANDS =      -452.74657465
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.36413910 eV

  energy without entropy =      -27.33155504  energy(sigma->0) =      -27.35327775


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.07: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.94: real time    2.04

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.4381548E-03  (-0.7228352E-03)
 number of electron   58.9999119 magnetization    1.1309278
 augmentation part    22.0449067 magnetization   -0.0775239

 Broyden mixing:
  rms(total) = 0.14986E-01    rms(broyden)= 0.14986E-01
  rms(prec ) = 0.28881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0224
  0.8889  1.1559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3630.76233561
  -1/2 Hartree   DENC   =     -2434.93365300
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.34071769
  PAW double counting   =      4711.16761728    -5691.48312756
  entropy T*S    EENTRO =        -0.03249932
  eigenvalues    EBANDS =      -453.29293439
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.36370095 eV

  energy without entropy =      -27.33120163  energy(sigma->0) =      -27.35286784


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




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


    POTLOK:  cpu time    0.53: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.40: real time    1.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.31: real time    1.87

 eigenvalue-minimisations  :   147
 total energy-change (2. order) : 0.3967187E-03  (-0.1902836E-03)
 number of electron   58.9999119 magnetization    1.1301160
 augmentation part    22.0451485 magnetization   -0.0778099

 Broyden mixing:
  rms(total) = 0.57833E-02    rms(broyden)= 0.57833E-02
  rms(prec ) = 0.86205E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2699
  2.1150  0.9882  0.7064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3630.76233561
  -1/2 Hartree   DENC   =     -2434.77398883
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.34753707
  PAW double counting   =      4705.66166273    -5685.75550336
  entropy T*S    EENTRO =        -0.03257306
  eigenvalues    EBANDS =      -453.68061712
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.36330423 eV

  energy without entropy =      -27.33073117  energy(sigma->0) =      -27.35244654


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




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


    POTLOK:  cpu time    0.56: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.04: real time    1.27
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.73: real time    1.90

 eigenvalue-minimisations  :   161
 total energy-change (2. order) :-0.9141089E-04  (-0.6463027E-04)
 number of electron   58.9999119 magnetization    1.1301160
 augmentation part    22.0451485 magnetization   -0.0778099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3630.76233561
  -1/2 Hartree   DENC   =     -2434.84921955
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.34973598
  PAW double counting   =      4704.66797197    -5684.74424915
  entropy T*S    EENTRO =        -0.03249922
  eigenvalues    EBANDS =      -453.62531402
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.36339564 eV

  energy without entropy =      -27.33089641  energy(sigma->0) =      -27.35256256


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.0688       2 -31.0688       3 -31.0688       4 -52.2634       5 -52.2634
       6 -52.2634       7 -52.2634
 
 
 
 E-fermi :   2.3207     XC(G=0):  -9.0984     alpha+bet : -8.0096
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5568      1.00000
      2     -12.5301      1.00000
      3     -12.5301      1.00000
      4     -12.4959      1.00000
      5     -12.4677      1.00000
      6     -12.4677      1.00000
      7     -12.4401      1.00000
      8     -12.4401      1.00000
      9     -12.4350      1.00000
     10     -12.4211      1.00000
     11     -12.4211      1.00000
     12     -12.4084      1.00000
     13     -12.3948      1.00000
     14     -12.3807      1.00000
     15     -12.3807      1.00000
     16      -9.3945      1.00000
     17      -8.2184      1.00000
     18      -8.2184      1.00000
     19      -7.9200      1.00000
     20      -3.7483      1.00000
     21      -3.7483      1.00000
     22      -2.2231      1.00000
     23      -0.6906      1.00000
     24      -0.6906      1.00000
     25      -0.5954      1.00000
     26       0.3565      1.00000
     27       0.7236      1.00000
     28       1.0010      1.00000
     29       1.0010      1.00000
     30       2.3129      0.53261
     31       2.3129      0.53261
     32       4.2955      0.00000
     33       4.8931      0.00000
     34       4.8931      0.00000
     35       6.4947      0.00000
     36       7.1482      0.00000
     37       7.1482      0.00000
     38       7.7427      0.00000
     39       7.7427      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5438      1.00000
      2     -12.5181      1.00000
      3     -12.5181      1.00000
      4     -12.4859      1.00000
      5     -12.4600      1.00000
      6     -12.4600      1.00000
      7     -12.4333      1.00000
      8     -12.4333      1.00000
      9     -12.4282      1.00000
     10     -12.4154      1.00000
     11     -12.4154      1.00000
     12     -12.4029      1.00000
     13     -12.3907      1.00000
     14     -12.3771      1.00000
     15     -12.3770      1.00000
     16      -9.2276      1.00000
     17      -8.0336      1.00000
     18      -8.0336      1.00000
     19      -7.7129      1.00000
     20      -3.6594      1.00000
     21      -3.6594      1.00000
     22      -2.0813      1.00000
     23      -0.5819      1.00000
     24      -0.5819      1.00000
     25      -0.3633      1.00000
     26       0.4699      1.00000
     27       0.9988      1.00000
     28       1.1708      1.00000
     29       1.1708      1.00000
     30       2.5959     -0.03261
     31       2.5959     -0.03261
     32       4.4038      0.00000
     33       4.9788      0.00000
     34       4.9788      0.00000
     35       6.6053      0.00000
     36       7.2512      0.00000
     37       7.2512      0.00000
     38       7.8572      0.00000
     39       7.8572      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-16.174   0.000   0.000   0.000   0.000  10.153   0.000   0.000
  0.000 -16.156   0.000   0.000   0.000   0.000  10.137   0.000
  0.000   0.000 -16.146   0.000   0.000   0.000   0.000  10.128
  0.000   0.000   0.000 -16.156   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.172   0.000   0.000   0.000
 10.153   0.000   0.000   0.000   0.000  -4.370   0.000   0.000
  0.000  10.137   0.000   0.000   0.000   0.000  -4.356   0.000
  0.000   0.000  10.128   0.000   0.000   0.000   0.000  -4.349
  0.000   0.000   0.000  10.137   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.151   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.002   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-16.168   0.000   0.000   0.000   0.000  10.148   0.000   0.000
  0.000 -16.151   0.000   0.000   0.000   0.000  10.132   0.000
  0.000   0.000 -16.142   0.000   0.000   0.000   0.000  10.125
  0.000   0.000   0.000 -16.151   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.168   0.000   0.000   0.000
 10.148   0.000   0.000   0.000   0.000  -4.365   0.000   0.000
  0.000  10.132   0.000   0.000   0.000   0.000  -4.351   0.000
  0.000   0.000  10.125   0.000   0.000   0.000   0.000  -4.345
  0.000   0.000   0.000  10.132   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.148   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.002   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.045   0.000   0.000   0.000   0.000   0.065   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.119   0.000   0.000
  0.000   2.035   0.000   0.000   0.000   0.000   0.051   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.107   0.000
  0.000   0.000   2.009   0.000   0.000   0.000   0.000   0.019   0.000   0.000  -0.001   0.005   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.035   0.000   0.000   0.000   0.000   0.051   0.000   0.000   0.000   0.107   0.000   0.000  -0.054
  0.000   0.000   0.000   0.000   2.011   0.000   0.000   0.000   0.000   0.019   0.000   0.000   0.000   0.000   0.000   0.000
  0.065   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.202   0.000   0.000
  0.000   0.051   0.000   0.000   0.000   0.000   0.067   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.179   0.000
  0.000   0.000   0.019   0.000   0.000   0.000   0.000   0.029   0.000   0.000   0.002   0.012   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.051   0.000   0.000   0.000   0.000   0.067   0.000   0.000   0.000   0.179   0.000   0.000  -0.059
  0.000   0.000   0.000   0.000   0.019   0.000   0.000   0.000   0.000   0.024   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   1.443  -0.275   0.000   0.000   0.000   0.000
  0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.012   0.000   0.000  -0.275   0.124   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.107   0.000   0.000   0.000   0.000   0.179   0.000   0.000   0.000   0.844   0.000   0.000  -0.254
  0.119   0.000   0.000   0.000   0.000   0.202   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.946   0.000   0.000
  0.000   0.107   0.000   0.000   0.000   0.000   0.179   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.844   0.000
  0.000   0.000   0.000  -0.054   0.000   0.000   0.000   0.000  -0.059   0.000   0.000   0.000  -0.254   0.000   0.000   0.094
 -0.057   0.000   0.000   0.000   0.000  -0.064   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.256   0.000   0.000
  0.000  -0.054   0.000   0.000   0.000   0.000  -0.059   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.254   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.008   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.008   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000
  0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.015   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.015   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000  -0.009  -0.004   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.004   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.015   0.000   0.000   0.000   0.029   0.000   0.000  -0.004
 -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.008   0.000   0.000
  0.000   0.008   0.000   0.000   0.000   0.000   0.015   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.029   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000  -0.004   0.000   0.000   0.001
 -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.004   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.363396 eV

  energy  without entropy=      -27.330896  energy(sigma->0) =      -27.352563
 
    CHARGE:  cpu time    0.19: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.67: real time    0.67
    STRESS:  cpu time    3.15: real time    0.97
    FORCOR:  cpu time    0.51: real time    0.51
    FORHAR:  cpu time    0.07: real time    0.08
    MIXING:  cpu time    0.03: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   204.23113   204.23113   204.23113
  Ewald   -1210.25569 -1210.25569 -1210.25569     0.00000     0.00000     0.00000
  Hartree   811.68939   811.68939   811.68939     0.00000     0.00000     0.00000
  E(xc)    -299.03796  -299.03796  -299.03796     0.00000     0.00000     0.00000
  Local     148.74396   148.74396   148.74396     0.00000     0.00000     0.00000
  n-local   104.91295   104.91295   104.91295    -0.23868    -0.23868    -0.23868
  augment  -135.20422  -135.20418  -135.20417     0.00003     0.00003     0.00003
  Kinetic   374.47695   374.47695   374.47696    -0.35715    -0.35715    -0.35715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.44345    -0.44345    -0.44345     0.00000     0.00000     0.00000
  in kB      -3.98860    -3.98860    -3.98860     0.00000     0.00000     0.00000
  external pressure =       -3.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.00
  volume of cell :      178.13
      direct lattice vectors                 reciprocal lattice vectors
     5.626600000  0.000000000  0.000000000     0.177727224  0.000000000  0.000000000
     0.000000000  5.626600000  0.000000000     0.000000000  0.177727224  0.000000000
     0.000000000  0.000000000  5.626600000     0.000000000  0.000000000  0.177727224

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.937E-12 -.374E-11 -.461E-11   -.533E-14 0.187E-13 -.124E-13   -.694E-17 0.694E-16 0.139E-16   -.182E-12 0.801E-13 0.528E-12
   0.165E-13 0.915E-12 0.492E-12   -.462E-13 -.178E-14 0.160E-13   -.278E-16 -.416E-16 0.694E-17   -.568E-12 -.429E-12 0.844E-13
   0.961E-12 0.460E-13 -.531E-11   0.888E-14 -.178E-14 -.124E-13   -.208E-16 0.000E+00 0.208E-16   -.148E-12 0.109E-12 0.342E-12
   0.670E+02 0.670E+02 0.670E+02   -.679E+02 -.679E+02 -.679E+02   0.852E+00 0.852E+00 0.852E+00   -.161E-01 -.161E-01 -.162E-01
   -.670E+02 -.670E+02 0.670E+02   0.679E+02 0.679E+02 -.679E+02   -.852E+00 -.852E+00 0.852E+00   0.161E-01 0.161E-01 -.162E-01
   0.670E+02 -.670E+02 -.670E+02   -.679E+02 0.679E+02 0.679E+02   0.852E+00 -.852E+00 -.852E+00   -.161E-01 0.161E-01 0.162E-01
   -.670E+02 0.670E+02 -.670E+02   0.679E+02 -.679E+02 0.679E+02   -.852E+00 0.852E+00 -.852E+00   0.161E-01 -.161E-01 0.162E-01
 -----------------------------------------------------------------------------------------------
   -.346E-05 -.346E-05 -.260E-06   -.284E-13 -.142E-13 -.142E-13   -.111E-15 0.555E-15 0.333E-15   -.981E-12 -.269E-12 0.889E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81330      2.81330      0.00000         0.000000      0.000000      0.000000
      0.00000      2.81330      2.81330         0.000000      0.000000      0.000000
      2.81330      0.00000      2.81330         0.000000      0.000000      0.000000
      1.34946      1.34946      1.34946        -0.091010     -0.091010     -0.091010
      4.27714      4.27714      1.34946         0.091010      0.091010     -0.091010
      1.34946      4.27714      4.27714        -0.091010      0.091010      0.091010
      4.27714      1.34946      4.27714         0.091010     -0.091010      0.091010
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000003      0.000000
 d Force = 0.8558855E-01[ 0.468E-01, 0.124E+00]  d Energy = 0.8428721E-01 0.130E-02
 d Force = 0.3532936E+02[ 0.350E+02, 0.357E+02]  d Ewald  = 0.3535361E+02-0.243E-01


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


    POTLOK:  cpu time    0.78: real time    0.63


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


  FORCES: max atom, RMS     0.157635    0.119161
  FORCE total and by dimension    0.315269    0.091010


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.38: real time    0.09
     LOOP+:  cpu time   35.94: real time   13.46
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.66: real time    0.50
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.58: real time    1.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.61: real time    2.18

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.2849608E+00  (-0.3787576E+01)
 number of electron   58.9999032 magnetization    1.1399244
 augmentation part    22.1430760 magnetization   -0.0876254

 Broyden mixing:
  rms(total) = 0.10668E+00    rms(broyden)= 0.10664E+00
  rms(prec ) = 0.18757E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3698.45826967
  -1/2 Hartree   DENC   =     -2374.30322964
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       139.69160000
  PAW double counting   =      4703.55858731    -5683.60974558
  entropy T*S    EENTRO =        -0.03103133
  eigenvalues    EBANDS =      -445.55876848
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.07834344 eV

  energy without entropy =      -27.04731211  energy(sigma->0) =      -27.06799966


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.19: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.05: real time    2.07

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2627516E+00  (-0.2790913E+00)
 number of electron   58.9999029 magnetization    1.1406556
 augmentation part    22.0528358 magnetization   -0.0853896

 Broyden mixing:
  rms(total) = 0.49767E-01    rms(broyden)= 0.49759E-01
  rms(prec ) = 0.11067E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  0.7901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3698.45826967
  -1/2 Hartree   DENC   =     -2373.73494175
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       139.77031262
  PAW double counting   =      4686.49648891    -5666.36529922
  entropy T*S    EENTRO =        -0.03104943
  eigenvalues    EBANDS =      -446.65085048
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.34109507 eV

  energy without entropy =      -27.31004564  energy(sigma->0) =      -27.33074526


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.89: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.75: real time    1.99

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.3558362E-02  (-0.3463197E-02)
 number of electron   58.9999029 magnetization    1.1395923
 augmentation part    22.0500896 magnetization   -0.0864514

 Broyden mixing:
  rms(total) = 0.30069E-01    rms(broyden)= 0.30069E-01
  rms(prec ) = 0.61091E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0084
  0.8821  1.1347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3698.45826967
  -1/2 Hartree   DENC   =     -2373.00413065
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       139.77570978
  PAW double counting   =      4678.41462677    -5657.85910849
  entropy T*S    EENTRO =        -0.03115118
  eigenvalues    EBANDS =      -447.80772722
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.33753671 eV

  energy without entropy =      -27.30638553  energy(sigma->0) =      -27.32715298


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.20: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.10: real time    2.08

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1594302E-02  (-0.9541031E-03)
 number of electron   58.9999029 magnetization    1.1402939
 augmentation part    22.0503576 magnetization   -0.0860851

 Broyden mixing:
  rms(total) = 0.11954E-01    rms(broyden)= 0.11954E-01
  rms(prec ) = 0.18068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2219
  1.9611  1.0001  0.7046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3698.45826967
  -1/2 Hartree   DENC   =     -2372.69626197
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       139.78481152
  PAW double counting   =      4668.96586702    -5648.13398114
  entropy T*S    EENTRO =        -0.03111736
  eigenvalues    EBANDS =      -448.39950476
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.33594241 eV

  energy without entropy =      -27.30482505  energy(sigma->0) =      -27.32556995


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




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


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.57: real time    1.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.50: real time    1.92

 eigenvalue-minimisations  :   156
 total energy-change (2. order) :-0.3564657E-03  (-0.2585465E-03)
 number of electron   58.9999030 magnetization    1.1398646
 augmentation part    22.0498493 magnetization   -0.0862270

 Broyden mixing:
  rms(total) = 0.60474E-02    rms(broyden)= 0.60472E-02
  rms(prec ) = 0.97531E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2397
  2.2352  1.0207  1.0207  0.6822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3698.45826967
  -1/2 Hartree   DENC   =     -2372.89497763
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       139.78786464
  PAW double counting   =      4667.42706344    -5646.59499598
  entropy T*S    EENTRO =        -0.03119215
  eigenvalues    EBANDS =      -448.20430546
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.33629887 eV

  energy without entropy =      -27.30510672  energy(sigma->0) =      -27.32590149


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




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


    POTLOK:  cpu time    0.58: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.18: real time    1.06
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.90: real time    1.69

 eigenvalue-minimisations  :   121
 total energy-change (2. order) :-0.3723963E-04  (-0.1466324E-04)
 number of electron   58.9999030 magnetization    1.1398646
 augmentation part    22.0498493 magnetization   -0.0862270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3698.45826967
  -1/2 Hartree   DENC   =     -2373.04880143
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       139.79050772
  PAW double counting   =      4665.19069014    -5644.27671459
  entropy T*S    EENTRO =        -0.03116972
  eigenvalues    EBANDS =      -448.13509252
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.33633611 eV

  energy without entropy =      -27.30516639  energy(sigma->0) =      -27.32594621


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.0169       2 -31.0169       3 -31.0169       4 -52.2664       5 -52.2664
       6 -52.2664       7 -52.2664
 
 
 
 E-fermi :   2.3299     XC(G=0):  -9.1606     alpha+bet : -8.0096
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.4674      1.00000
      2     -12.4407      1.00000
      3     -12.4407      1.00000
      4     -12.4134      1.00000
      5     -12.3888      1.00000
      6     -12.3888      1.00000
      7     -12.3676      1.00000
      8     -12.3676      1.00000
      9     -12.3631      1.00000
     10     -12.3460      1.00000
     11     -12.3454      1.00000
     12     -12.3454      1.00000
     13     -12.3328      1.00000
     14     -12.3328      1.00000
     15     -12.3325      1.00000
     16      -9.1991      1.00000
     17      -8.0496      1.00000
     18      -8.0496      1.00000
     19      -7.8439      1.00000
     20      -3.5424      1.00000
     21      -3.5424      1.00000
     22      -2.3296      1.00000
     23      -0.5731      1.00000
     24      -0.5731      1.00000
     25      -0.4772      1.00000
     26       0.4050      1.00000
     27       0.5719      1.00000
     28       1.2280      1.00000
     29       1.2280      1.00000
     30       2.3216      0.53500
     31       2.3216      0.53500
     32       4.4510      0.00000
     33       4.7388      0.00000
     34       4.7388      0.00000
     35       5.9850      0.00000
     36       7.0467      0.00000
     37       7.0467      0.00000
     38       7.5211      0.00000
     39       7.5211      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.4529      1.00000
      2     -12.4278      1.00000
      3     -12.4278      1.00000
      4     -12.4022      1.00000
      5     -12.3791      1.00000
      6     -12.3791      1.00000
      7     -12.3591      1.00000
      8     -12.3591      1.00000
      9     -12.3547      1.00000
     10     -12.3403      1.00000
     11     -12.3382      1.00000
     12     -12.3382      1.00000
     13     -12.3273      1.00000
     14     -12.3273      1.00000
     15     -12.3255      1.00000
     16      -9.0280      1.00000
     17      -7.8652      1.00000
     18      -7.8652      1.00000
     19      -7.6433      1.00000
     20      -3.4403      1.00000
     21      -3.4403      1.00000
     22      -2.1737      1.00000
     23      -0.4510      1.00000
     24      -0.4510      1.00000
     25      -0.2775      1.00000
     26       0.6326      1.00000
     27       0.7013      1.00000
     28       1.4103      1.00000
     29       1.4103      1.00000
     30       2.5643     -0.03500
     31       2.5643     -0.03500
     32       4.5667      0.00000
     33       4.8350      0.00000
     34       4.8350      0.00000
     35       6.0932      0.00000
     36       7.1579      0.00000
     37       7.1579      0.00000
     38       7.6341      0.00000
     39       7.6341      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-16.111   0.000   0.000   0.000   0.000  10.094   0.000   0.000
  0.000 -16.113   0.000   0.000   0.000   0.000  10.096   0.000
  0.000   0.000 -16.111   0.000   0.000   0.000   0.000  10.094
  0.000   0.000   0.000 -16.113   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.109   0.000   0.000   0.000
 10.094   0.000   0.000   0.000   0.000  -4.316   0.000   0.000
  0.000  10.096   0.000   0.000   0.000   0.000  -4.318   0.000
  0.000   0.000  10.094   0.000   0.000   0.000   0.000  -4.317
  0.000   0.000   0.000  10.096   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.093   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-16.105   0.000   0.000   0.000   0.000  10.090   0.000   0.000
  0.000 -16.108   0.000   0.000   0.000   0.000  10.092   0.000
  0.000   0.000 -16.107   0.000   0.000   0.000   0.000  10.092
  0.000   0.000   0.000 -16.108   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.105   0.000   0.000   0.000
 10.090   0.000   0.000   0.000   0.000  -4.310   0.000   0.000
  0.000  10.092   0.000   0.000   0.000   0.000  -4.313   0.000
  0.000   0.000  10.092   0.000   0.000   0.000   0.000  -4.313
  0.000   0.000   0.000  10.092   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.090   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.040   0.000   0.000   0.000   0.000   0.061   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.111   0.000   0.000
  0.000   2.022   0.000   0.000   0.000   0.000   0.036   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.088   0.000
  0.000   0.000   2.003   0.000   0.000   0.000   0.000   0.012   0.000   0.000  -0.009   0.013   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.022   0.000   0.000   0.000   0.000   0.036   0.000   0.000   0.000   0.088   0.000   0.000  -0.045
  0.000   0.000   0.000   0.000   2.007   0.000   0.000   0.000   0.000   0.015   0.000   0.000   0.000   0.000   0.000   0.000
  0.061   0.000   0.000   0.000   0.000   0.086   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.190   0.000   0.000
  0.000   0.036   0.000   0.000   0.000   0.000   0.051   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.147   0.000
  0.000   0.000   0.012   0.000   0.000   0.000   0.000   0.023   0.000   0.000  -0.017   0.015   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.036   0.000   0.000   0.000   0.000   0.051   0.000   0.000   0.000   0.147   0.000   0.000  -0.048
  0.000   0.000   0.000   0.000   0.015   0.000   0.000   0.000   0.000   0.023   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.009   0.000   0.000   0.000   0.000  -0.017   0.000   0.000   1.468  -0.240   0.000   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000   0.000   0.000   0.015   0.000   0.000  -0.240   0.105   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.088   0.000   0.000   0.000   0.000   0.147   0.000   0.000   0.000   0.798   0.000   0.000  -0.233
  0.111   0.000   0.000   0.000   0.000   0.190   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.814   0.000   0.000
  0.000   0.088   0.000   0.000   0.000   0.000   0.147   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.798   0.000
  0.000   0.000   0.000  -0.045   0.000   0.000   0.000   0.000  -0.048   0.000   0.000   0.000  -0.233   0.000   0.000   0.084
 -0.049   0.000   0.000   0.000   0.000  -0.054   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.205   0.000   0.000
  0.000  -0.045   0.000   0.000   0.000   0.000  -0.048   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.233   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.003   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.009   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.003   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.009   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.016   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000   0.002   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.016   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000  -0.008  -0.006   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.006   0.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.042   0.000   0.000  -0.007
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.006   0.000   0.000
  0.000   0.009   0.000   0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.042   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000  -0.007   0.000   0.000   0.002
 -0.001   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.004   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.007   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.336336 eV

  energy  without entropy=      -27.305166  energy(sigma->0) =      -27.325946
 
    CHARGE:  cpu time    0.26: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.68: real time    0.68
    STRESS:  cpu time    3.04: real time    0.94
    FORCOR:  cpu time    0.51: real time    0.51
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.03: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   204.23113   204.23113   204.23113
  Ewald   -1232.82067 -1232.82067 -1232.82067     0.00000     0.00000     0.00000
  Hartree   790.99975   790.99975   790.99975     0.00000     0.00000     0.00000
  E(xc)    -298.28400  -298.28400  -298.28400     0.00000     0.00000     0.00000
  Local     194.69683   194.69683   194.69683     0.00000     0.00000     0.00000
  n-local   102.03630   102.03630   102.03629    -0.46362    -0.46362    -0.46362
  augment  -135.74123  -135.74123  -135.74124    -0.00001     0.00001     0.00002
  Kinetic   371.53529   371.53529   371.53529    -0.95916    -0.95916    -0.95916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.34661    -3.34661    -3.34661     0.00000     0.00000     0.00000
  in kB     -30.10075   -30.10075   -30.10075     0.00000     0.00000     0.00000
  external pressure =      -30.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.00
  volume of cell :      178.13
      direct lattice vectors                 reciprocal lattice vectors
     5.626600000  0.000000000  0.000000000     0.177727224  0.000000000  0.000000000
     0.000000000  5.626600000  0.000000000     0.000000000  0.177727224  0.000000000
     0.000000000  0.000000000  5.626600000     0.000000000  0.000000000  0.177727224

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.920E-12 -.365E-11 -.477E-11   0.533E-14 0.160E-13 -.187E-13   -.694E-17 0.139E-16 0.416E-16   -.365E-12 -.266E-12 0.359E-12
   0.899E-13 0.912E-12 0.473E-12   0.000E+00 -.533E-14 0.124E-13   0.416E-16 0.208E-16 0.208E-16   -.982E-13 -.923E-13 0.169E-12
   0.926E-12 0.531E-13 -.518E-11   -.178E-14 -.231E-13 0.533E-14   0.486E-16 -.278E-16 0.139E-16   -.246E-12 -.251E-12 0.790E-13
   0.624E+02 0.624E+02 0.624E+02   -.632E+02 -.632E+02 -.632E+02   0.912E+00 0.912E+00 0.912E+00   -.712E-02 -.712E-02 -.713E-02
   -.624E+02 -.624E+02 0.624E+02   0.632E+02 0.632E+02 -.632E+02   -.912E+00 -.912E+00 0.912E+00   0.712E-02 0.712E-02 -.713E-02
   0.624E+02 -.624E+02 -.624E+02   -.632E+02 0.632E+02 0.632E+02   0.912E+00 -.912E+00 -.912E+00   -.712E-02 0.712E-02 0.713E-02
   -.624E+02 0.624E+02 -.624E+02   0.632E+02 -.632E+02 0.632E+02   -.912E+00 0.912E+00 -.912E+00   0.712E-02 -.712E-02 0.713E-02
 -----------------------------------------------------------------------------------------------
   0.195E-05 0.195E-05 0.749E-08   0.000E+00 -.568E-13 0.000E+00   0.000E+00 0.111E-15 0.222E-15   -.712E-12 -.584E-12 0.663E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81330      2.81330      0.00000         0.000000      0.000000      0.000000
      0.00000      2.81330      2.81330         0.000000      0.000000      0.000000
      2.81330      0.00000      2.81330         0.000000      0.000000      0.000000
      1.26368      1.26368      1.26368         0.122228      0.122228      0.122228
      4.36292      4.36292      1.26368        -0.122228     -0.122228      0.122228
      1.26368      4.36292      4.36292         0.122228     -0.122228     -0.122228
      4.36292      1.26368      4.36292        -0.122228      0.122228     -0.122228
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000000
 d Force =-0.1606733E-01[-0.126E+00, 0.937E-01]  d Energy =-0.2705952E-01 0.110E-01
 d Force = 0.6747779E+02[ 0.650E+02, 0.699E+02]  d Ewald  = 0.6769593E+02-0.218E+00


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


    POTLOK:  cpu time    0.77: real time    0.63


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


  FORCES: max atom, RMS     0.211706    0.160035
  FORCE total and by dimension    0.423412    0.122228


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.46: real time    0.12
     LOOP+:  cpu time   41.00: real time   15.26
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.64: real time    0.50
    SETDIJ:  cpu time    0.13: real time    0.14
     EDDAV:  cpu time    5.95: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.95: real time    2.29

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.2311008E-01  (-0.1265071E+01)
 number of electron   58.9999042 magnetization    1.1410972
 augmentation part    22.0577495 magnetization   -0.0825255

 Broyden mixing:
  rms(total) = 0.57042E-01    rms(broyden)= 0.57019E-01
  rms(prec ) = 0.10112E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3660.24127668
  -1/2 Hartree   DENC   =     -2407.17204946
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.15197483
  PAW double counting   =      4664.82276647    -5643.87298811
  entropy T*S    EENTRO =        -0.03102004
  eigenvalues    EBANDS =      -452.60310976
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.31318879 eV

  energy without entropy =      -27.28216875  energy(sigma->0) =      -27.30284878


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.54: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.39: real time    2.16

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.6710490E-01  (-0.7112411E-01)
 number of electron   58.9999040 magnetization    1.1397178
 augmentation part    22.0439778 magnetization   -0.0820011

 Broyden mixing:
  rms(total) = 0.27237E-01    rms(broyden)= 0.27232E-01
  rms(prec ) = 0.58285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  0.8008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3660.24127668
  -1/2 Hartree   DENC   =     -2407.16107155
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.12234075
  PAW double counting   =      4674.53531084    -5653.65912808
  entropy T*S    EENTRO =        -0.03128101
  eigenvalues    EBANDS =      -452.57770192
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.38029369 eV

  energy without entropy =      -27.34901268  energy(sigma->0) =      -27.36986669


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.27: real time    1.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.13: real time    2.09

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.1088418E-02  (-0.9495041E-03)
 number of electron   58.9999040 magnetization    1.1390589
 augmentation part    22.0447283 magnetization   -0.0819352

 Broyden mixing:
  rms(total) = 0.15929E-01    rms(broyden)= 0.15929E-01
  rms(prec ) = 0.31689E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0596
  0.8246  1.2946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3660.24127668
  -1/2 Hartree   DENC   =     -2407.75247118
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.11913508
  PAW double counting   =      4679.45468064    -5658.83275590
  entropy T*S    EENTRO =        -0.03128965
  eigenvalues    EBANDS =      -451.72774154
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.37920527 eV

  energy without entropy =      -27.34791563  energy(sigma->0) =      -27.36877539


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.92: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.21: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.81: real time    2.00

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.5553814E-03  (-0.2657337E-03)
 number of electron   58.9999040 magnetization    1.1391230
 augmentation part    22.0466872 magnetization   -0.0816420

 Broyden mixing:
  rms(total) = 0.65482E-02    rms(broyden)= 0.65481E-02
  rms(prec ) = 0.92261E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2699
  2.1436  0.9693  0.6968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3660.24127668
  -1/2 Hartree   DENC   =     -2408.10195832
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.10904981
  PAW double counting   =      4684.72878543    -5664.26058868
  entropy T*S    EENTRO =        -0.03129261
  eigenvalues    EBANDS =      -451.21388280
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.37864989 eV

  energy without entropy =      -27.34735728  energy(sigma->0) =      -27.36821902


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




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


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.21: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.14: real time    2.08

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1291611E-03  (-0.6432825E-04)
 number of electron   58.9999040 magnetization    1.1391643
 augmentation part    22.0470800 magnetization   -0.0816705

 Broyden mixing:
  rms(total) = 0.29046E-02    rms(broyden)= 0.29045E-02
  rms(prec ) = 0.50265E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2514
  2.3505  0.9857  0.9857  0.6838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3660.24127668
  -1/2 Hartree   DENC   =     -2408.10443283
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.10605414
  PAW double counting   =      4685.77442978    -5665.33180509
  entropy T*S    EENTRO =        -0.03129023
  eigenvalues    EBANDS =      -451.18297209
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.37877905 eV

  energy without entropy =      -27.34748882  energy(sigma->0) =      -27.36834898


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




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


    POTLOK:  cpu time    0.58: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    3.18: real time    0.81
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    3.90: real time    1.43

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.1573001E-04  (-0.3457746E-05)
 number of electron   58.9999040 magnetization    1.1391643
 augmentation part    22.0470800 magnetization   -0.0816705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3660.24127668
  -1/2 Hartree   DENC   =     -2408.11336523
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       140.10409271
  PAW double counting   =      4686.79376387    -5666.39370738
  entropy T*S    EENTRO =        -0.03129128
  eigenvalues    EBANDS =      -451.12952474
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -27.37879478 eV

  energy without entropy =      -27.34750350  energy(sigma->0) =      -27.36836436


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.0412       2 -31.0412       3 -31.0412       4 -52.2671       5 -52.2671
       6 -52.2671       7 -52.2671
 
 
 
 E-fermi :   2.3075     XC(G=0):  -9.1267     alpha+bet : -8.0096
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5143      1.00000
      2     -12.4870      1.00000
      3     -12.4870      1.00000
      4     -12.4555      1.00000
      5     -12.4292      1.00000
      6     -12.4292      1.00000
      7     -12.4038      1.00000
      8     -12.4038      1.00000
      9     -12.3989      1.00000
     10     -12.3841      1.00000
     11     -12.3841      1.00000
     12     -12.3713      1.00000
     13     -12.3683      1.00000
     14     -12.3548      1.00000
     15     -12.3548      1.00000
     16      -9.3046      1.00000
     17      -8.1505      1.00000
     18      -8.1505      1.00000
     19      -7.8864      1.00000
     20      -3.6612      1.00000
     21      -3.6612      1.00000
     22      -2.2536      1.00000
     23      -0.6389      1.00000
     24      -0.6389      1.00000
     25      -0.5508      1.00000
     26       0.4374      1.00000
     27       0.5776      1.00000
     28       1.1051      1.00000
     29       1.1051      1.00000
     30       2.2992      0.53480
     31       2.2992      0.53480
     32       4.3755      0.00000
     33       4.8303      0.00000
     34       4.8303      0.00000
     35       6.2703      0.00000
     36       7.1094      0.00000
     37       7.1094      0.00000
     38       7.6397      0.00000
     39       7.6397      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5006      1.00000
      2     -12.4746      1.00000
      3     -12.4746      1.00000
      4     -12.4450      1.00000
      5     -12.4206      1.00000
      6     -12.4206      1.00000
      7     -12.3963      1.00000
      8     -12.3963      1.00000
      9     -12.3914      1.00000
     10     -12.3777      1.00000
     11     -12.3777      1.00000
     12     -12.3652      1.00000
     13     -12.3637      1.00000
     14     -12.3506      1.00000
     15     -12.3506      1.00000
     16      -9.1351      1.00000
     17      -7.9648      1.00000
     18      -7.9648      1.00000
     19      -7.6805      1.00000
     20      -3.5667      1.00000
     21      -3.5667      1.00000
     22      -2.1033      1.00000
     23      -0.5244      1.00000
     24      -0.5244      1.00000
     25      -0.3336      1.00000
     26       0.5576      1.00000
     27       0.8351      1.00000
     28       1.2821      1.00000
     29       1.2821      1.00000
     30       2.5662     -0.03480
     31       2.5662     -0.03480
     32       4.4882      0.00000
     33       4.9208      0.00000
     34       4.9208      0.00000
     35       6.3801      0.00000
     36       7.2160      0.00000
     37       7.2160      0.00000
     38       7.7539      0.00000
     39       7.7539      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-16.143   0.000   0.000   0.000   0.000  10.124   0.000   0.000
  0.000 -16.133   0.000   0.000   0.000   0.000  10.116   0.000
  0.000   0.000 -16.126   0.000   0.000   0.000   0.000  10.110
  0.000   0.000   0.000 -16.133   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.141   0.000   0.000   0.000
 10.124   0.000   0.000   0.000   0.000  -4.343   0.000   0.000
  0.000  10.116   0.000   0.000   0.000   0.000  -4.337   0.000
  0.000   0.000  10.110   0.000   0.000   0.000   0.000  -4.332
  0.000   0.000   0.000  10.116   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.123   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-16.137   0.000   0.000   0.000   0.000  10.119   0.000   0.000
  0.000 -16.128   0.000   0.000   0.000   0.000  10.111   0.000
  0.000   0.000 -16.123   0.000   0.000   0.000   0.000  10.106
  0.000   0.000   0.000 -16.128   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.137   0.000   0.000   0.000
 10.119   0.000   0.000   0.000   0.000  -4.338   0.000   0.000
  0.000  10.111   0.000   0.000   0.000   0.000  -4.331   0.000
  0.000   0.000  10.106   0.000   0.000   0.000   0.000  -4.328
  0.000   0.000   0.000  10.111   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.119   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.002   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.043   0.000   0.000   0.000   0.000   0.064   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.117   0.000   0.000
  0.000   2.029   0.000   0.000   0.000   0.000   0.044   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.099   0.000
  0.000   0.000   2.006   0.000   0.000   0.000   0.000   0.016   0.000   0.000  -0.004   0.010   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.029   0.000   0.000   0.000   0.000   0.044   0.000   0.000   0.000   0.099   0.000   0.000  -0.050
  0.000   0.000   0.000   0.000   2.009   0.000   0.000   0.000   0.000   0.017   0.000   0.000   0.000   0.000   0.000   0.000
  0.064   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.199   0.000   0.000
  0.000   0.044   0.000   0.000   0.000   0.000   0.060   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.165   0.000
  0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.026   0.000   0.000  -0.007   0.014   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.044   0.000   0.000   0.000   0.000   0.060   0.000   0.000   0.000   0.165   0.000   0.000  -0.054
  0.000   0.000   0.000   0.000   0.017   0.000   0.000   0.000   0.000   0.024   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.004   0.000   0.000   0.000   0.000  -0.007   0.000   0.000   1.453  -0.260   0.000   0.000   0.000   0.000
  0.000   0.000   0.010   0.000   0.000   0.000   0.000   0.014   0.000   0.000  -0.260   0.115   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.099   0.000   0.000   0.000   0.000   0.165   0.000   0.000   0.000   0.823   0.000   0.000  -0.245
  0.117   0.000   0.000   0.000   0.000   0.199   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.893   0.000   0.000
  0.000   0.099   0.000   0.000   0.000   0.000   0.165   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.823   0.000
  0.000   0.000   0.000  -0.050   0.000   0.000   0.000   0.000  -0.054   0.000   0.000   0.000  -0.245   0.000   0.000   0.090
 -0.053   0.000   0.000   0.000   0.000  -0.060   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.233   0.000   0.000
  0.000  -0.050   0.000   0.000   0.000   0.000  -0.054   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.245   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.009   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.009   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000
  0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.016   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000   0.002   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.016   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000  -0.009  -0.005   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.005   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.035   0.000   0.000  -0.006
 -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.000   0.000
  0.000   0.009   0.000   0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.035   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000  -0.006   0.000   0.000   0.001
 -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.006   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.378795 eV

  energy  without entropy=      -27.347504  energy(sigma->0) =      -27.368364
 
    CHARGE:  cpu time    0.26: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.68: real time    0.68
    STRESS:  cpu time    3.22: real time    1.00
    FORCOR:  cpu time    0.51: real time    0.52
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.03: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   204.23113   204.23113   204.23113
  Ewald   -1220.08170 -1220.08170 -1220.08170     0.00000     0.00000     0.00000
  Hartree   802.68858   802.68858   802.68858     0.00000     0.00000     0.00000
  E(xc)    -298.71151  -298.71151  -298.71151     0.00000     0.00000     0.00000
  Local     168.70521   168.70521   168.70521     0.00000     0.00000     0.00000
  n-local   103.73780   103.73780   103.73780    -0.32458    -0.32458    -0.32458
  augment  -135.45352  -135.45352  -135.45353    -0.00001    -0.00001    -0.00002
  Kinetic   373.20622   373.20622   373.20622    -0.55903    -0.55903    -0.55903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.67778    -1.67778    -1.67778     0.00000     0.00000     0.00000
  in kB     -15.09064   -15.09064   -15.09064     0.00000     0.00000     0.00000
  external pressure =      -15.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.00
  volume of cell :      178.13
      direct lattice vectors                 reciprocal lattice vectors
     5.626600000  0.000000000  0.000000000     0.177727224  0.000000000  0.000000000
     0.000000000  5.626600000  0.000000000     0.000000000  0.177727224  0.000000000
     0.000000000  0.000000000  5.626600000     0.000000000  0.000000000  0.177727224

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.925E-12 -.366E-11 -.466E-11   -.284E-13 -.355E-13 -.622E-14   0.694E-17 -.694E-17 0.555E-16   -.186E-12 -.146E-12 0.302E-12
   0.995E-13 0.916E-12 0.479E-12   -.187E-13 0.888E-14 -.888E-14   0.416E-16 0.000E+00 0.694E-17   0.605E-13 -.216E-12 0.158E-12
   0.900E-12 0.405E-13 -.525E-11   -.133E-13 -.888E-15 -.178E-14   0.000E+00 -.416E-16 -.694E-17   -.291E-12 -.114E-12 0.189E-12
   0.653E+02 0.653E+02 0.653E+02   -.662E+02 -.662E+02 -.662E+02   0.902E+00 0.902E+00 0.902E+00   0.779E-02 0.779E-02 0.779E-02
   -.653E+02 -.653E+02 0.653E+02   0.662E+02 0.662E+02 -.662E+02   -.902E+00 -.902E+00 0.902E+00   -.779E-02 -.779E-02 0.779E-02
   0.653E+02 -.653E+02 -.653E+02   -.662E+02 0.662E+02 0.662E+02   0.902E+00 -.902E+00 -.902E+00   0.779E-02 -.779E-02 -.779E-02
   -.653E+02 0.653E+02 -.653E+02   0.662E+02 -.662E+02 0.662E+02   -.902E+00 0.902E+00 -.902E+00   -.779E-02 0.779E-02 -.779E-02
 -----------------------------------------------------------------------------------------------
   -.102E-05 -.102E-05 0.395E-07   0.142E-13 -.284E-13 0.142E-13   0.111E-15 0.222E-15 0.111E-15   -.379E-12 -.477E-12 0.698E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81330      2.81330      0.00000         0.000000      0.000000      0.000000
      0.00000      2.81330      2.81330         0.000000      0.000000      0.000000
      2.81330      0.00000      2.81330         0.000000      0.000000      0.000000
      1.31285      1.31285      1.31285         0.015272      0.015272      0.015272
      4.31375      4.31375      1.31285        -0.015272     -0.015272      0.015272
      1.31285      4.31375      4.31375         0.015272     -0.015272     -0.015272
      4.31375      1.31285      4.31375        -0.015272      0.015272     -0.015272
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000
 d Force = 0.4056462E-01[ 0.901E-02, 0.721E-01]  d Energy = 0.4245867E-01-0.189E-02
 d Force =-0.3817472E+02[-0.391E+02,-0.373E+02]  d Ewald  =-0.3821699E+02 0.423E-01


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


    POTLOK:  cpu time    0.78: real time    0.63


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


  FORCES: max atom, RMS     0.026452    0.019996
  FORCE total and by dimension    0.052904    0.015272


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   41.07: real time   15.24
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  48219. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      895. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      217. kBytes
   wavefun   :     2925. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      217.421
                            User time (sec):      214.108
                          System time (sec):        3.312
                         Elapsed time (sec):       79.008
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        96419
                          Major page faults:            0
                 Voluntary context switches:          284
