 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:25:22
 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 As5                                 
  positions in direct lattice
  velocities in cartesian coordinates
 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 Dynamics algorithm
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.000-   5 2.42   6 2.42   7 2.42   8 2.42
   2  0.000  0.500  0.500-   5 2.42   6 2.42   7 2.42   8 2.42
   3  0.500  0.000  0.500-   5 2.42   6 2.42   7 2.42   8 2.42
   4  0.000  0.000  0.000-   5 2.50   6 2.50   7 2.50   8 2.50
   5  0.257  0.257  0.257-   1 2.42   2 2.42   3 2.42   4 2.50
   6  0.743  0.743  0.257-   1 2.42   2 2.42   3 2.42   4 2.50
   7  0.257  0.743  0.743-   1 2.42   2 2.42   3 2.42   4 2.50
   8  0.743  0.257  0.743-   1 2.42   2 2.42   3 2.42   4 2.50
 
  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=     42
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   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   5
 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 As5                                 

 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    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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 =      64.0000    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.60E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.27       150.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.163828  2.199316 18.429030  1.354495
  Thomas-Fermi vector in A             =   2.300373
 
 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



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


 Static calculation
 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           10
 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
   0.00000000  0.00000000  0.00000000
   0.25661000  0.25661000  0.25661000
   0.74339000  0.74339000  0.25661000
   0.25661000  0.74339000  0.74339000
   0.74339000  0.25661000  0.74339000
 
 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
   0.00000000  0.00000000  0.00000000
   1.44384183  1.44384183  1.44384183
   4.18275817  4.18275817  1.44384183
   1.44384183  4.18275817  4.18275817
   4.18275817  1.44384183  4.18275817
 


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


 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  48528. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      931. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      248. kBytes
   wavefun   :     3167. 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   64.0000000 magnetization    8.0000000
 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    1.08: real time    0.97
    SETDIJ:  cpu time    0.29: real time    0.29
     EDDAV:  cpu time    6.09: real time    1.55
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    7.45: real time    2.81

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.4297968E+03  (-0.2156954E+04)
 number of electron   64.0000000 magnetization    8.0000000
 augmentation part    64.0000000 magnetization    8.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2346.70015970
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.35752482
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.02996679
  eigenvalues    EBANDS =        57.28308140
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       429.79683360 eV

  energy without entropy =      429.76686681  energy(sigma->0) =      429.78684467


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




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


     EDDAV:  cpu time    4.98: real time    1.25
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.98: real time    1.25

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3909601E+03  (-0.3702757E+03)
 number of electron   64.0000000 magnetization    8.0000000
 augmentation part    64.0000000 magnetization    8.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2346.70015970
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.35752482
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00884548
  eigenvalues    EBANDS =      -333.65591962
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =        38.83671127 eV

  energy without entropy =       38.82786580  energy(sigma->0) =       38.83376278


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




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


     EDDAV:  cpu time    5.38: real time    1.35
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.39: real time    1.35

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.6722048E+02  (-0.6499017E+02)
 number of electron   64.0000000 magnetization    8.0000000
 augmentation part    64.0000000 magnetization    8.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2346.70015970
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.35752482
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00579804
  eigenvalues    EBANDS =      -400.87335663
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -28.38377318 eV

  energy without entropy =      -28.38957122  energy(sigma->0) =      -28.38570586


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




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


     EDDAV:  cpu time    5.77: real time    1.46
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.77: real time    1.46

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3576515E+01  (-0.3503294E+01)
 number of electron   64.0000000 magnetization    8.0000000
 augmentation part    64.0000000 magnetization    8.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2346.70015970
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.35752482
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00579804
  eigenvalues    EBANDS =      -404.44987194
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -31.96028848 eV

  energy without entropy =      -31.96608653  energy(sigma->0) =      -31.96222117


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




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


     EDDAV:  cpu time    5.46: real time    1.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.71: real time    1.52

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.8791896E-01  (-0.8765558E-01)
 number of electron   63.9999062 magnetization    0.8964751
 augmentation part    21.0525530 magnetization    0.9504819

 Broyden mixing:
  rms(total) = 0.13139E+01    rms(broyden)= 0.13139E+01
  rms(prec ) = 0.15309E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2346.70015970
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.35752482
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00579801
  eigenvalues    EBANDS =      -404.53779087
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.04820745 eV

  energy without entropy =      -32.05400546  energy(sigma->0) =      -32.05014012


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




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


    POTLOK:  cpu time    0.49: real time    0.50
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.35: real time    1.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    7.23: real time    2.42

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.8613540E+00  (-0.1381944E+00)
 number of electron   63.9999061 magnetization    0.2477472
 augmentation part    21.1317700 magnetization    0.2005472

 Broyden mixing:
  rms(total) = 0.49253E+00    rms(broyden)= 0.49253E+00
  rms(prec ) = 0.63443E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  0.7575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2338.97259833
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.79524528
  PAW double counting   =      4686.85495471    -5638.71384287
  entropy T*S    EENTRO =         0.01124793
  eigenvalues    EBANDS =      -412.40758943
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.90956143 eV

  energy without entropy =      -32.92080936  energy(sigma->0) =      -32.91331074


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    6.52: real time    1.66
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    7.40: real time    2.43

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.1378615E+00  (-0.4170405E-01)
 number of electron   63.9999061 magnetization   -0.0786960
 augmentation part    21.1650585 magnetization   -0.1152261

 Broyden mixing:
  rms(total) = 0.19348E+00    rms(broyden)= 0.19348E+00
  rms(prec ) = 0.31855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9245
  0.7169  1.1321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2337.90512000
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.79473476
  PAW double counting   =      4737.48705915    -5692.04612821
  entropy T*S    EENTRO =         0.01209711
  eigenvalues    EBANDS =      -410.91308701
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.04742293 eV

  energy without entropy =      -33.05952004  energy(sigma->0) =      -33.05145530


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.29: real time    1.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.13
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.21: real time    2.12

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.2343990E-01  (-0.1234994E-01)
 number of electron   63.9999061 magnetization   -0.0617012
 augmentation part    21.1795660 magnetization   -0.0527873

 Broyden mixing:
  rms(total) = 0.78466E-01    rms(broyden)= 0.78466E-01
  rms(prec ) = 0.13035E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1422
  0.7006  0.9030  1.8229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2337.94908832
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.99144338
  PAW double counting   =      4799.17646263    -5757.42755801
  entropy T*S    EENTRO =         0.01162568
  eigenvalues    EBANDS =      -407.34988968
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02398303 eV

  energy without entropy =      -33.03560871  energy(sigma->0) =      -33.02785826


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




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


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.15
     EDDAV:  cpu time    5.63: real time    1.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.58: real time    2.21

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2448365E-02  (-0.2458864E-02)
 number of electron   63.9999062 magnetization   -0.0234929
 augmentation part    21.1825854 magnetization   -0.0034583

 Broyden mixing:
  rms(total) = 0.28173E-01    rms(broyden)= 0.28173E-01
  rms(prec ) = 0.39146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2197
  2.3779  1.0263  0.8014  0.6731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2338.56360107
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.12673214
  PAW double counting   =      4834.00980438    -5794.41576954
  entropy T*S    EENTRO =         0.01167260
  eigenvalues    EBANDS =      -404.71829118
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02643139 eV

  energy without entropy =      -33.03810399  energy(sigma->0) =      -33.03032226


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




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


    POTLOK:  cpu time    0.58: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.49: real time    1.38
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.13
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    6.49: real time    2.17

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1203108E-02  (-0.3356030E-03)
 number of electron   63.9999062 magnetization    0.0003472
 augmentation part    21.1832177 magnetization    0.0065938

 Broyden mixing:
  rms(total) = 0.10671E-01    rms(broyden)= 0.10671E-01
  rms(prec ) = 0.16077E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2199
  2.5523  1.2437  0.6450  0.7521  0.9062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2338.81036787
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.15790675
  PAW double counting   =      4839.22987867    -5799.88084313
  entropy T*S    EENTRO =         0.01160187
  eigenvalues    EBANDS =      -404.25883207
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02763450 eV

  energy without entropy =      -33.03923637  energy(sigma->0) =      -33.03150179


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




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


    POTLOK:  cpu time    0.58: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.50: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    6.50: real time    2.17

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3244038E-03  (-0.6770978E-04)
 number of electron   63.9999062 magnetization    0.0035798
 augmentation part    21.1831211 magnetization    0.0034795

 Broyden mixing:
  rms(total) = 0.44512E-02    rms(broyden)= 0.44512E-02
  rms(prec ) = 0.74014E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2617
  2.5693  1.6752  0.6377  0.7415  0.9229  1.0238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2338.93503331
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.16806737
  PAW double counting   =      4838.66398863    -5799.22873483
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =      -404.23086387
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02795891 eV

  energy without entropy =      -33.03955473  energy(sigma->0) =      -33.03182418


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    4.94: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.15
    MIXING:  cpu time    0.05: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    5.95: real time    2.08

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.1576265E-03  (-0.1946696E-04)
 number of electron   63.9999061 magnetization    0.0003941
 augmentation part    21.1832843 magnetization   -0.0004567

 Broyden mixing:
  rms(total) = 0.19517E-02    rms(broyden)= 0.19516E-02
  rms(prec ) = 0.34357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3029
  2.5761  2.2687  1.1936  0.6321  0.9093  0.7364  0.8041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2339.01315788
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.17481009
  PAW double counting   =      4837.27871921    -5797.75323908
  entropy T*S    EENTRO =         0.01159601
  eigenvalues    EBANDS =      -404.24986617
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02811653 eV

  energy without entropy =      -33.03971254  energy(sigma->0) =      -33.03198187


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




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


    POTLOK:  cpu time    0.60: real time    0.57
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    4.27: real time    1.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.02: real time    1.84

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.3770904E-04  (-0.4736689E-05)
 number of electron   63.9999061 magnetization    0.0003941
 augmentation part    21.1832843 magnetization   -0.0004567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52571857
  -1/2 Hartree   DENC   =     -2339.07461689
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.17964789
  PAW double counting   =      4836.67693742    -5797.14514907
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -404.19959068
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02815424 eV

  energy without entropy =      -33.03975005  energy(sigma->0) =      -33.03201951


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.8606       2 -29.8606       3 -29.8606       4 -51.2237       5 -50.8580
       6 -50.8580       7 -50.8580       8 -50.8580
 
 
 
 E-fermi :   3.7825     XC(G=0):  -9.6270     alpha+bet : -9.2495
   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     -11.3835      1.00000
      2     -11.3536      1.00000
      3     -11.3536      1.00000
      4     -11.3115      1.00000
      5     -11.2684      1.00000
      6     -11.2684      1.00000
      7     -11.2482      1.00000
      8     -11.2482      1.00000
      9     -11.2441      1.00000
     10     -11.2175      1.00000
     11     -11.2175      1.00000
     12     -11.2038      1.00000
     13     -11.1998      1.00000
     14     -11.1810      1.00000
     15     -11.1810      1.00000
     16      -9.3192      1.00000
     17      -7.8799      1.00000
     18      -7.3473      1.00000
     19      -7.3473      1.00000
     20      -5.3034      1.00000
     21      -2.9350      1.00000
     22      -2.9350      1.00000
     23      -1.1833      1.00000
     24      -0.4940      1.00000
     25      -0.0843      1.00000
     26      -0.0843      1.00000
     27       0.8402      1.00000
     28       0.8402      1.00000
     29       1.4185      1.00000
     30       2.4941      1.00000
     31       2.4941      1.00000
     32       3.6141      1.00004
     33       5.2057      0.00000
     34       5.4251      0.00000
     35       5.4251      0.00000
     36       6.6300      0.00000
     37       7.1792      0.00000
     38       7.1792      0.00000
     39       8.2762      0.00000
     40       8.2762      0.00000
     41       8.7748      0.00000
     42       9.4431      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.3843      1.00000
      2     -11.3545      1.00000
      3     -11.3545      1.00000
      4     -11.3124      1.00000
      5     -11.2693      1.00000
      6     -11.2693      1.00000
      7     -11.2491      1.00000
      8     -11.2491      1.00000
      9     -11.2450      1.00000
     10     -11.2183      1.00000
     11     -11.2183      1.00000
     12     -11.2047      1.00000
     13     -11.2007      1.00000
     14     -11.1819      1.00000
     15     -11.1819      1.00000
     16      -9.3193      1.00000
     17      -7.8800      1.00000
     18      -7.3474      1.00000
     19      -7.3474      1.00000
     20      -5.3035      1.00000
     21      -2.9353      1.00000
     22      -2.9353      1.00000
     23      -1.1834      1.00000
     24      -0.4941      1.00000
     25      -0.0845      1.00000
     26      -0.0845      1.00000
     27       0.8400      1.00000
     28       0.8400      1.00000
     29       1.4182      1.00000
     30       2.4938      1.00000
     31       2.4938      1.00000
     32       3.6142      0.99996
     33       5.2058      0.00000
     34       5.4251      0.00000
     35       5.4251      0.00000
     36       6.6299      0.00000
     37       7.1790      0.00000
     38       7.1790      0.00000
     39       8.2761      0.00000
     40       8.2761      0.00000
     41       8.7750      0.00000
     42       9.4503      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
-15.100   0.000   0.000   0.000   0.000   9.154   0.000   0.000
  0.000 -15.081   0.000   0.000   0.000   0.000   9.137   0.000
  0.000   0.000 -15.071   0.000   0.000   0.000   0.000   9.128
  0.000   0.000   0.000 -15.081   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.100   0.000   0.000   0.000
  9.154   0.000   0.000   0.000   0.000  -3.457   0.000   0.000
  0.000   9.137   0.000   0.000   0.000   0.000  -3.441   0.000
  0.000   0.000   9.128   0.000   0.000   0.000   0.000  -3.435
  0.000   0.000   0.000   9.137   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.154   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
 pseudopotential strength for first ion, spin component:           2
-15.101   0.000   0.000   0.000   0.000   9.155   0.000   0.000
  0.000 -15.082   0.000   0.000   0.000   0.000   9.137   0.000
  0.000   0.000 -15.072   0.000   0.000   0.000   0.000   9.129
  0.000   0.000   0.000 -15.082   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.101   0.000   0.000   0.000
  9.155   0.000   0.000   0.000   0.000  -3.458   0.000   0.000
  0.000   9.137   0.000   0.000   0.000   0.000  -3.442   0.000
  0.000   0.000   9.129   0.000   0.000   0.000   0.000  -3.436
  0.000   0.000   0.000   9.137   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.155   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
  2.053   0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.123   0.000   0.000
  0.000   2.056   0.000   0.000   0.000   0.000   0.076   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.135   0.000
  0.000   0.000   2.020   0.000   0.000   0.000   0.000   0.028   0.000   0.000   0.015  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.056   0.000   0.000   0.000   0.000   0.076   0.000   0.000   0.000   0.135   0.000   0.000  -0.066
  0.000   0.000   0.000   0.000   2.016   0.000   0.000   0.000   0.000   0.023   0.000   0.000   0.000   0.000   0.000   0.000
  0.074   0.000   0.000   0.000   0.000   0.097   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.207   0.000   0.000
  0.000   0.076   0.000   0.000   0.000   0.000   0.097   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.228   0.000
  0.000   0.000   0.028   0.000   0.000   0.000   0.000   0.032   0.000   0.000   0.030   0.007   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.076   0.000   0.000   0.000   0.000   0.097   0.000   0.000   0.000   0.228   0.000   0.000  -0.074
  0.000   0.000   0.000   0.000   0.023   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   0.015   0.000   0.000   0.000   0.000   0.030   0.000   0.000   1.424  -0.302   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.007   0.000   0.000  -0.302   0.153   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.135   0.000   0.000   0.000   0.000   0.228   0.000   0.000   0.000   0.921   0.000   0.000  -0.281
  0.123   0.000   0.000   0.000   0.000   0.207   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.006   0.000   0.000
  0.000   0.135   0.000   0.000   0.000   0.000   0.228   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.921   0.000
  0.000   0.000   0.000  -0.066   0.000   0.000   0.000   0.000  -0.074   0.000   0.000   0.000  -0.281   0.000   0.000   0.104
 -0.065   0.000   0.000   0.000   0.000  -0.073   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.299   0.000   0.000
  0.000  -0.066   0.000   0.000   0.000   0.000  -0.074   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.281   0.000
 total augmentation occupancy for first ion, spin component:           2
  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   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   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   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   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   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   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   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   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   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   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   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


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.028154 eV

  energy  without entropy=      -33.039750  energy(sigma->0) =      -33.032020
 
    CHARGE:  cpu time    0.20: real time    0.13
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.80: real time    0.80
    STRESS:  cpu time    3.21: real time    1.01
    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   238.57421   238.57421   238.57421
  Ewald   -1332.17708 -1332.17708 -1332.17708     0.00000     0.00000     0.00000
  Hartree   779.70895   779.70895   779.70895     0.00000     0.00000     0.00000
  E(xc)    -320.54778  -320.54778  -320.54778     0.00000     0.00000     0.00000
  Local     200.38041   200.38041   200.38041     0.00000     0.00000     0.00000
  n-local   149.98919   149.98918   149.98925    -1.59336    -1.59343    -1.59343
  augment  -136.32958  -136.32958  -136.32953     0.00000     0.00001    -0.00001
  Kinetic   430.48761   430.48744   430.48764   -13.58535   -13.58529   -13.58523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.08591    10.08591    10.08591     0.00000     0.00000     0.00000
  in kB      90.71679    90.71679    90.71679     0.00000     0.00000     0.00000
  external pressure =       90.72 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
 -----------------------------------------------------------------------------------------------
   0.900E-12 -.367E-11 -.453E-11   0.622E-14 0.799E-14 -.195E-13   -.208E-16 0.347E-16 -.347E-17   -.262E-12 -.949E-13 0.318E-12
   0.166E-13 0.918E-12 0.499E-12   -.613E-13 0.977E-14 0.195E-13   0.000E+00 0.208E-16 0.694E-17   -.212E-12 -.138E-12 0.194E-12
   0.923E-12 0.823E-13 -.523E-11   -.711E-14 -.977E-14 0.480E-13   0.000E+00 0.000E+00 0.278E-16   -.228E-12 -.192E-12 0.229E-12
   -.847E-14 -.170E-13 -.367E-13   0.180E-13 0.000E+00 -.688E-14   0.000E+00 0.555E-16 0.555E-16   -.120E-14 -.910E-14 0.123E-13
   0.453E+02 0.453E+02 0.453E+02   -.454E+02 -.454E+02 -.454E+02   0.112E+00 0.112E+00 0.112E+00   -.323E-03 -.323E-03 -.329E-03
   -.453E+02 -.453E+02 0.453E+02   0.454E+02 0.454E+02 -.454E+02   -.112E+00 -.112E+00 0.112E+00   0.323E-03 0.323E-03 -.329E-03
   0.453E+02 -.453E+02 -.453E+02   -.454E+02 0.454E+02 0.454E+02   0.112E+00 -.112E+00 -.112E+00   -.323E-03 0.323E-03 0.329E-03
   -.453E+02 0.453E+02 -.453E+02   0.454E+02 -.454E+02 0.454E+02   -.112E+00 0.112E+00 -.112E+00   0.323E-03 -.323E-03 0.329E-03
 -----------------------------------------------------------------------------------------------
   0.163E-05 0.163E-05 -.368E-06   -.142E-13 -.355E-13 0.142E-13   -.139E-16 0.125E-15 0.694E-16   -.734E-12 -.446E-12 0.794E-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
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.44384      1.44384      1.44384         0.008796      0.008796      0.008796
      4.18276      4.18276      1.44384        -0.008796     -0.008796      0.008796
      1.44384      4.18276      4.18276         0.008796     -0.008796     -0.008796
      4.18276      1.44384      4.18276        -0.008796      0.008796     -0.008796
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000000


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


    POTLOK:  cpu time    0.78: real time    0.64


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


  FORCES: max atom, RMS     0.015236    0.010773
  FORCE total and by dimension    0.030471    0.008796
     LOOP+:  cpu time   86.54: real time   29.23
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  48528. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      931. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      248. kBytes
   wavefun   :     3167. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       88.122
                            User time (sec):       87.230
                          System time (sec):        0.892
                         Elapsed time (sec):       30.242
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        34221
                          Major page faults:            0
                 Voluntary context switches:          126
