 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:25:23
 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 2.49   6 2.49   7 2.49   8 2.49
   5  0.255  0.255  0.255-   1 2.42   2 2.42   3 2.42   4 2.49
   6  0.745  0.745  0.255-   1 2.42   2 2.42   3 2.42   4 2.49
   7  0.255  0.745  0.745-   1 2.42   2 2.42   3 2.42   4 2.49
   8  0.745  0.255  0.745-   1 2.42   2 2.42   3 2.42   4 2.49
 
  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=     41
   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 =      63.0000    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 =  0.61E-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     =   1.157734  2.187801 18.236557  1.340349
  Thomas-Fermi vector in A             =   2.294343
 
 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            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
   0.00000000  0.00000000  0.00000000
   0.25503900  0.25503900  0.25503900
   0.74496100  0.74496100  0.25503900
   0.25503900  0.74496100  0.74496100
   0.74496100  0.25503900  0.74496100
 
 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
   1.43500244  1.43500244  1.43500244
   4.19159756  4.19159756  1.43500244
   1.43500244  4.19159756  4.19159756
   4.19159756  1.43500244  4.19159756
 


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


 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  48453. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      931. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      248. kBytes
   wavefun   :     3092. 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    0.02: real time    0.00
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.63: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.62: real time    1.42
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.40: real time    2.05

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.4252115E+03  (-0.2113403E+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  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2342.23252232
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.34820923
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =        -0.00444181
  eigenvalues    EBANDS =        53.06345936
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       425.21147607 eV

  energy without entropy =      425.21591788  energy(sigma->0) =      425.21295668


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




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


     EDDAV:  cpu time    5.01: real time    1.25
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.02: real time    1.26

 eigenvalue-minimisations  :   172
 total energy-change (2. order) :-0.3926592E+03  (-0.3720240E+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  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2342.23252232
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.34820923
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.02384703
  eigenvalues    EBANDS =      -339.62405552
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =        32.55225003 eV

  energy without entropy =       32.52840300  energy(sigma->0) =       32.54430102


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




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


     EDDAV:  cpu time    5.53: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.53: real time    1.40

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.6503754E+02  (-0.6298211E+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  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2342.23252232
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.34820923
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00618492
  eigenvalues    EBANDS =      -404.64393316
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.48528972 eV

  energy without entropy =      -32.49147464  energy(sigma->0) =      -32.48735136


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




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


     EDDAV:  cpu time    5.57: real time    1.41
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.58: real time    1.41

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3207783E+01  (-0.3186455E+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  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2342.23252232
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.34820923
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00610646
  eigenvalues    EBANDS =      -407.85163779
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -35.69307281 eV

  energy without entropy =      -35.69917927  energy(sigma->0) =      -35.69510830


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




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


     EDDAV:  cpu time    5.57: real time    1.41
       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    5.82: real time    1.55

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.7232651E-01  (-0.7220656E-01)
 number of electron   62.9999036 magnetization    1.7851031
 augmentation part    21.2210897 magnetization    0.6702840

 Broyden mixing:
  rms(total) = 0.12737E+01    rms(broyden)= 0.12715E+01
  rms(prec ) = 0.14899E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2342.23252232
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.34820923
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00610032
  eigenvalues    EBANDS =      -407.92395816
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -35.76539932 eV

  energy without entropy =      -35.77149964  energy(sigma->0) =      -35.76743276


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.94: real time    1.51
       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    6.81: real time    2.29

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.8125850E+00  (-0.1301721E+00)
 number of electron   62.9999035 magnetization    1.2197234
 augmentation part    21.2810100 magnetization    0.0100385

 Broyden mixing:
  rms(total) = 0.49253E+00    rms(broyden)= 0.49252E+00
  rms(prec ) = 0.63281E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7512
  0.7512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2335.11683489
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       127.91931716
  PAW double counting   =      4672.49664706    -5623.56673083
  entropy T*S    EENTRO =         0.01834118
  eigenvalues    EBANDS =      -413.06209662
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.57798435 eV

  energy without entropy =      -36.59632553  energy(sigma->0) =      -36.58409808


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    6.56: real time    1.67
       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    7.43: real time    2.46

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1347475E+00  (-0.3971013E-01)
 number of electron   62.9999035 magnetization    0.7327776
 augmentation part    21.3048929 magnetization   -0.2940152

 Broyden mixing:
  rms(total) = 0.19807E+00    rms(broyden)= 0.19807E+00
  rms(prec ) = 0.32434E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9599
  0.7145  1.2054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2334.59568134
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       127.92058912
  PAW double counting   =      4714.97362433    -5668.50535805
  entropy T*S    EENTRO =        -0.00443574
  eigenvalues    EBANDS =      -411.23484282
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.71273190 eV

  energy without entropy =      -36.70829616  energy(sigma->0) =      -36.71125332


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.82: real time    1.47
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.73: real time    2.25

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1875607E-01  (-0.1045078E-01)
 number of electron   62.9999036 magnetization    0.5600115
 augmentation part    21.3162354 magnetization   -0.2273078

 Broyden mixing:
  rms(total) = 0.77787E-01    rms(broyden)= 0.77787E-01
  rms(prec ) = 0.12692E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1860
  1.9873  0.8709  0.6997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2335.01344949
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.12780638
  PAW double counting   =      4769.28447915    -5726.26960389
  entropy T*S    EENTRO =        -0.02824428
  eigenvalues    EBANDS =      -407.52833630
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69397583 eV

  energy without entropy =      -36.66573154  energy(sigma->0) =      -36.68456107


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




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


    POTLOK:  cpu time    0.54: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.29: real time    1.33
       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    6.25: real time    2.11

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.3711645E-02  (-0.2420105E-02)
 number of electron   62.9999036 magnetization    0.5145611
 augmentation part    21.3184554 magnetization   -0.0982945

 Broyden mixing:
  rms(total) = 0.26937E-01    rms(broyden)= 0.26936E-01
  rms(prec ) = 0.36013E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2248
  2.4567  0.9682  0.8046  0.6699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2335.84063269
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.27096229
  PAW double counting   =      4797.99374942    -5756.87247575
  entropy T*S    EENTRO =        -0.03957424
  eigenvalues    EBANDS =      -404.94308910
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69768747 eV

  energy without entropy =      -36.65811323  energy(sigma->0) =      -36.68449606


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    6.42: real time    1.63
       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    7.40: real time    2.41

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.8316218E-03  (-0.2627710E-03)
 number of electron   62.9999036 magnetization    0.4864804
 augmentation part    21.3189241 magnetization   -0.0872846

 Broyden mixing:
  rms(total) = 0.10249E-01    rms(broyden)= 0.10249E-01
  rms(prec ) = 0.15745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2167
  2.5621  0.6464  0.7459  1.1375  0.9915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2336.10271608
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.29665926
  PAW double counting   =      4801.01889630    -5760.03006460
  entropy T*S    EENTRO =        -0.04166286
  eigenvalues    EBANDS =      -404.57300372
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69851909 eV

  energy without entropy =      -36.65685624  energy(sigma->0) =      -36.68463147


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    4.96: real time    1.25
       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    5.94: real time    2.02

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.4465664E-03  (-0.6882233E-04)
 number of electron   62.9999036 magnetization    0.4572648
 augmentation part    21.3187783 magnetization   -0.0862594

 Broyden mixing:
  rms(total) = 0.47544E-02    rms(broyden)= 0.47543E-02
  rms(prec ) = 0.73494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2970
  2.5995  1.8563  1.0923  0.8563  0.7408  0.6366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2336.26846542
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.30617940
  PAW double counting   =      4800.24973922    -5759.16228725
  entropy T*S    EENTRO =        -0.04326267
  eigenvalues    EBANDS =      -404.51424154
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69896566 eV

  energy without entropy =      -36.65570299  energy(sigma->0) =      -36.68454477


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    4.91: real time    1.24
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.13
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    5.89: real time    2.01

 eigenvalue-minimisations  :   151
 total energy-change (2. order) :-0.2184243E-03  (-0.2491724E-04)
 number of electron   62.9999036 magnetization    0.4357275
 augmentation part    21.3188474 magnetization   -0.0794470

 Broyden mixing:
  rms(total) = 0.22759E-02    rms(broyden)= 0.22757E-02
  rms(prec ) = 0.34688E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3264
  2.7625  2.3329  1.1741  0.6328  0.8229  0.8229  0.7365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2336.38480111
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.31302503
  PAW double counting   =      4799.20676712    -5758.05213429
  entropy T*S    EENTRO =        -0.04460108
  eigenvalues    EBANDS =      -404.47081235
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69918408 eV

  energy without entropy =      -36.65458300  energy(sigma->0) =      -36.68431706


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    3.86: real time    0.97
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.57: real time    1.60

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.6993053E-04  (-0.6406462E-05)
 number of electron   62.9999036 magnetization    0.4357275
 augmentation part    21.3188474 magnetization   -0.0794470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31536725
  -1/2 Hartree   DENC   =     -2336.44828123
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.31685079
  PAW double counting   =      4798.73670734    -5757.57713882
  entropy T*S    EENTRO =        -0.04566420
  eigenvalues    EBANDS =      -404.41510049
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69925401 eV

  energy without entropy =      -36.65358982  energy(sigma->0) =      -36.68403261


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.7449       2 -29.7449       3 -29.7449       4 -51.8636       5 -50.9928
       6 -50.9928       7 -50.9928       8 -50.9928
 
 
 
 E-fermi :   3.5944     XC(G=0):  -9.4925     alpha+bet : -9.1903
   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     -11.2859      1.00000
      2     -11.2548      1.00000
      3     -11.2548      1.00000
      4     -11.2061      1.00000
      5     -11.1599      1.00000
      6     -11.1599      1.00000
      7     -11.1463      1.00000
      8     -11.1463      1.00000
      9     -11.1459      1.00000
     10     -11.1143      1.00000
     11     -11.1010      1.00000
     12     -11.1010      1.00000
     13     -11.0955      1.00000
     14     -11.0955      1.00000
     15     -11.0873      1.00000
     16      -9.5211      1.00000
     17      -7.9332      1.00000
     18      -7.3649      1.00000
     19      -7.3649      1.00000
     20      -5.3919      1.00000
     21      -2.8574      1.00000
     22      -2.8574      1.00000
     23      -1.2784      1.00000
     24      -0.4697      1.00000
     25      -0.1037      1.00000
     26      -0.1037      1.00000
     27       0.8276      1.00000
     28       0.8276      1.00000
     29       1.5054      1.00000
     30       2.5229      1.00000
     31       2.5229      1.00000
     32       3.5425      0.71140
     33       5.3474      0.00000
     34       5.4475      0.00000
     35       5.4475      0.00000
     36       6.5438      0.00000
     37       7.2011      0.00000
     38       7.2011      0.00000
     39       8.3499      0.00000
     40       8.3499      0.00000
     41       8.8114      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.2813      1.00000
      2     -11.2511      1.00000
      3     -11.2511      1.00000
      4     -11.2032      1.00000
      5     -11.1578      1.00000
      6     -11.1578      1.00000
      7     -11.1441      1.00000
      8     -11.1441      1.00000
      9     -11.1431      1.00000
     10     -11.1083      1.00000
     11     -11.1006      1.00000
     12     -11.1006      1.00000
     13     -11.0900      1.00000
     14     -11.0900      1.00000
     15     -11.0870      1.00000
     16      -9.4504      1.00000
     17      -7.8801      1.00000
     18      -7.3205      1.00000
     19      -7.3205      1.00000
     20      -5.3319      1.00000
     21      -2.8248      1.00000
     22      -2.8248      1.00000
     23      -1.2137      1.00000
     24      -0.4104      1.00000
     25      -0.0503      1.00000
     26      -0.0503      1.00000
     27       0.8708      1.00000
     28       0.8708      1.00000
     29       1.5304      1.00000
     30       2.5614      1.00000
     31       2.5614      1.00000
     32       3.6462      0.28860
     33       5.4007      0.00000
     34       5.5178      0.00000
     35       5.5178      0.00000
     36       6.6332      0.00000
     37       7.2609      0.00000
     38       7.2609      0.00000
     39       8.3923      0.00000
     40       8.3923      0.00000
     41       8.8944      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
-15.004   0.000   0.000   0.000   0.000   9.067   0.000   0.000
  0.000 -15.001   0.000   0.000   0.000   0.000   9.064   0.000
  0.000   0.000 -14.999   0.000   0.000   0.000   0.000   9.063
  0.000   0.000   0.000 -15.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.003   0.000   0.000   0.000
  9.067   0.000   0.000   0.000   0.000  -3.381   0.000   0.000
  0.000   9.064   0.000   0.000   0.000   0.000  -3.378   0.000
  0.000   0.000   9.063   0.000   0.000   0.000   0.000  -3.378
  0.000   0.000   0.000   9.064   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.066   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
-15.004   0.000   0.000   0.000   0.000   9.067   0.000   0.000
  0.000 -15.000   0.000   0.000   0.000   0.000   9.063   0.000
  0.000   0.000 -14.997   0.000   0.000   0.000   0.000   9.060
  0.000   0.000   0.000 -15.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.003   0.000   0.000   0.000
  9.067   0.000   0.000   0.000   0.000  -3.380   0.000   0.000
  0.000   9.063   0.000   0.000   0.000   0.000  -3.377   0.000
  0.000   0.000   9.060   0.000   0.000   0.000   0.000  -3.375
  0.000   0.000   0.000   9.063   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.066   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   0.000   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
  2.048   0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.132   0.000   0.000
  0.000   2.051   0.000   0.000   0.000   0.000   0.071   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.133   0.000
  0.000   0.000   2.015   0.000   0.000   0.000   0.000   0.021   0.000   0.000   0.009  -0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.051   0.000   0.000   0.000   0.000   0.071   0.000   0.000   0.000   0.133   0.000   0.000  -0.065
  0.000   0.000   0.000   0.000   2.012   0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.000   0.000
  0.068   0.000   0.000   0.000   0.000   0.090   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.224   0.000   0.000
  0.000   0.071   0.000   0.000   0.000   0.000   0.093   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.224   0.000
  0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.023   0.000   0.000   0.015   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.071   0.000   0.000   0.000   0.000   0.093   0.000   0.000   0.000   0.224   0.000   0.000  -0.074
  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   0.009   0.000   0.000   0.000   0.000   0.015   0.000   0.000   1.391  -0.311   0.000   0.000   0.000   0.000
  0.000   0.000  -0.003   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.311   0.145   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.133   0.000   0.000   0.000   0.000   0.224   0.000   0.000   0.000   0.901   0.000   0.000  -0.277
  0.132   0.000   0.000   0.000   0.000   0.224   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.953   0.000   0.000
  0.000   0.133   0.000   0.000   0.000   0.000   0.224   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.901   0.000
  0.000   0.000   0.000  -0.065   0.000   0.000   0.000   0.000  -0.074   0.000   0.000   0.000  -0.277   0.000   0.000   0.103
 -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  -0.288   0.000   0.000
  0.000  -0.065   0.000   0.000   0.000   0.000  -0.074   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.277   0.000
 total augmentation occupancy for first ion, spin component:           2
  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   0.000   0.000   0.000   0.000   0.000   0.000   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   0.000   0.002   0.000   0.000   0.004   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   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   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   0.000   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   0.000   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   0.003   0.000   0.000   0.007   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  -0.001   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   0.000   0.000   0.000
  0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.010   0.003   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   0.003   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  -0.001   0.000   0.000   0.000  -0.003   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   0.014   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  -0.003   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
  0.001   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   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


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.699254 eV

  energy  without entropy=      -36.653590  energy(sigma->0) =      -36.684033
 
    CHARGE:  cpu time    0.19: real time    0.13
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.78: real time    0.78
    STRESS:  cpu time    3.46: real time    1.07
    FORCOR:  cpu time    0.51: real time    0.51
    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   -1333.77363 -1333.77363 -1333.77363     0.00000     0.00000     0.00000
  Hartree   778.83408   778.83408   778.83408     0.00000     0.00000     0.00000
  E(xc)    -317.28527  -317.28527  -317.28527     0.00000     0.00000     0.00000
  Local     204.82637   204.82637   204.82637     0.00000     0.00000     0.00000
  n-local   144.53233   144.53235   144.53234    -2.87888    -2.87885    -2.87884
  augment  -136.86704  -136.86703  -136.86701    -0.00001    -0.00001     0.00000
  Kinetic   420.91324   420.91322   420.91327   -12.67948   -12.67947   -12.67947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24569    -0.24569    -0.24569     0.00000     0.00000     0.00000
  in kB      -2.20983    -2.20983    -2.20983     0.00000     0.00000     0.00000
  external pressure =       -2.21 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
 -----------------------------------------------------------------------------------------------
   0.874E-12 -.367E-11 -.456E-11   -.533E-14 -.391E-13 -.711E-14   0.000E+00 -.625E-16 0.347E-17   -.209E-12 -.160E-12 0.398E-12
   0.934E-14 0.913E-12 0.510E-12   0.222E-13 0.187E-13 0.240E-13   0.347E-17 0.278E-16 -.694E-17   -.132E-12 -.140E-12 0.186E-12
   0.923E-12 0.692E-13 -.520E-11   -.178E-13 0.204E-13 -.444E-14   0.278E-16 0.000E+00 -.139E-16   -.155E-12 -.222E-12 0.241E-12
   -.335E-13 -.170E-13 -.288E-13   0.133E-14 -.488E-14 -.129E-13   0.278E-16 -.111E-15 0.000E+00   0.993E-14 -.268E-14 0.183E-13
   0.457E+02 0.457E+02 0.457E+02   -.449E+02 -.449E+02 -.449E+02   -.780E+00 -.780E+00 -.780E+00   0.716E-03 0.716E-03 0.710E-03
   -.457E+02 -.457E+02 0.457E+02   0.449E+02 0.449E+02 -.449E+02   0.780E+00 0.780E+00 -.780E+00   -.716E-03 -.716E-03 0.710E-03
   0.457E+02 -.457E+02 -.457E+02   -.449E+02 0.449E+02 0.449E+02   -.780E+00 0.780E+00 0.780E+00   0.716E-03 -.716E-03 -.710E-03
   -.457E+02 0.457E+02 -.457E+02   0.449E+02 -.449E+02 0.449E+02   0.780E+00 -.780E+00 0.780E+00   -.716E-03 0.716E-03 -.710E-03
 -----------------------------------------------------------------------------------------------
   0.512E-06 0.512E-06 -.295E-06   -.142E-13 0.711E-14 0.000E+00   0.222E-15 -.111E-15 0.111E-15   -.589E-12 -.566E-12 0.842E-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
      1.43500      1.43500      1.43500         0.005775      0.005775      0.005775
      4.19160      4.19160      1.43500        -0.005775     -0.005775      0.005775
      1.43500      4.19160      4.19160         0.005775     -0.005775     -0.005775
      4.19160      1.43500      4.19160        -0.005775      0.005775     -0.005775
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000000


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


    POTLOK:  cpu time    0.77: real time    0.63


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


  FORCES: max atom, RMS     0.010002    0.007073
  FORCE total and by dimension    0.020005    0.005775
     LOOP+:  cpu time   85.44: real time   28.23
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  48453. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      931. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      248. kBytes
   wavefun   :     3092. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       87.018
                            User time (sec):       85.937
                          System time (sec):        1.081
                         Elapsed time (sec):       29.298
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        34167
                          Major page faults:            0
                 Voluntary context switches:          332
