 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:40:40
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
 POTCAR:   PAW_PBE Bi_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 Bi_d 06Sep2000                 
   VRHFIN =Bi:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1958.6135 eV,  143.9540 Ry                                         
                                                                                
   TITEL  = PAW_PBE Bi_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  208.980; ZVAL   =   15.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    3.090; RWIGS  =    1.635    wigner-seitz radius (au A)           
   ENMAX  =  242.851; ENMIN  =  182.138 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  442.899                                                            
   DEXC   =    -.001                                                            
   RMAX   =    2.959    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.650    radius for radial grids                                 
   QCUT   =   -4.225; QGAM   =    8.450    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.500                                                     
     2  -.100     23  2.500                                                     
     0   .000     23  2.500                                                     
     0   .500     23  2.500                                                     
     1   .000     23  2.500                                                     
     1  1.000     23  2.500                                                     
     3  -.100      7  2.500                                                     
  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 Bi_d 06Sep2000                 :
 energy of atom  2       EATOM=-1958.6135
 kinetic energy error for atom=    0.0432 (will be added to EATOM!!)
 PAW_PBE As 06Sep2000                   :
 energy of atom  3       EATOM= -170.0753
 kinetic energy error for atom=    0.0022 (will be added to EATOM!!)
 
 
 POSCAR: Ga3 Bi1 As3                             
  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  0.521  0.521  0.989-   6 2.45   7 2.45   5 2.51   4 2.98
   2  0.989  0.521  0.521-   5 2.45   7 2.45   6 2.51   4 2.98
   3  0.521  0.989  0.521-   5 2.45   6 2.45   7 2.51   4 2.98
   4  0.167  0.167  0.167-   1 2.98   2 2.98   3 2.98   5 3.10   6 3.10   7 3.10
   5  0.781  0.781  0.241-   2 2.45   3 2.45   1 2.51   4 3.10
   6  0.241  0.781  0.781-   1 2.45   3 2.45   2 2.51   4 3.10
   7  0.781  0.241  0.781-   1 2.45   2 2.45   3 2.51   4 3.10
 
  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  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_3v.

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

 Subroutine DYNSYM returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of  6 trial space group operations
 (whereof  6 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_3v.

Analysis of magnetic symmetry:

 Subroutine MAGSYM returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of  6 trial space group operations
 (whereof  6 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry C_3v.
 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.044432  0.044432  0.044432      2.000000
 -0.044432  0.044432  0.044432      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=     45
   number of dos      NEDOS =    301   number of ions     NIONS =      7
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3629
   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   1   3
 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 Bi1 As3                             

 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   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 =  69.72208.98 74.92
  Ionic Valenz
   ZVAL   =  13.00 15.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
   NELECT =      69.0000    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 =  0.56E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.45       171.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.193379  2.255160 19.376792  1.424154
  Thomas-Fermi vector in A             =   2.329395
 
 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       0.250
  -0.04443181  0.04443181  0.04443181       0.750
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.750
 
 position of ions in fractional coordinates (direct lattice) 
   0.52053800  0.52053800  0.98928600
   0.98928600  0.52053800  0.52053800
   0.52053800  0.98928600  0.52053800
   0.16714700  0.16714700  0.16714700
   0.78068500  0.78068500  0.24112200
   0.24112200  0.78068500  0.78068500
   0.78068500  0.24112200  0.78068500
 
 position of ions in cartesian coordinates  (Angst):
   2.92885911  2.92885911  5.56631661
   5.56631661  2.92885911  2.92885911
   2.92885911  5.56631661  2.92885911
   0.94046931  0.94046931  0.94046931
   4.39260222  4.39260222  1.35669705
   1.35669705  4.39260222  4.39260222
   4.39260222  1.35669705  4.39260222
 


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


 k-point  1 :  0.25000.25000.2500  plane waves:    2238
 k-point  2 :  -.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=  8   IYMAX=  7   IZMAX=  7
   IXMIN= -8   IYMIN= -8   IZMIN= -8

 WARNING: aliasing errors must be expected set NGX to  34 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  54270. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :     2184. kBytes
   fftplans  :     3916. kBytes
   grid      :    11188. kBytes
   one-center:      217. kBytes
   wavefun   :     6765. 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   69.0000000 magnetization    7.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3332 (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    0.01: real time    0.00


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


    POTLOK:  cpu time    0.64: real time    0.50
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.31: real time    2.85
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   12.10: real time    3.47

 eigenvalue-minimisations  :   386
 total energy-change (2. order) : 0.5461456E+03  (-0.2376836E+04)
 number of electron   69.0000000 magnetization    7.0000000
 augmentation part    69.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2778.78410583
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.58719553
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =         0.00565710
  eigenvalues    EBANDS =         2.95660090
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       546.14558403 eV

  energy without entropy =      546.13992693  energy(sigma->0) =      546.14369833


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




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


     EDDAV:  cpu time   10.48: real time    2.62
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   10.49: real time    2.62

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.4853415E+03  (-0.4696341E+03)
 number of electron   69.0000000 magnetization    7.0000000
 augmentation part    69.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2778.78410583
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.58719553
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =        -0.00827563
  eigenvalues    EBANDS =      -482.37095348
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =        60.80409693 eV

  energy without entropy =       60.81237255  energy(sigma->0) =       60.80685547


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




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


     EDDAV:  cpu time   11.42: real time    2.86
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.43: real time    2.86

 eigenvalue-minimisations  :   406
 total energy-change (2. order) :-0.8291860E+02  (-0.8170945E+02)
 number of electron   69.0000000 magnetization    7.0000000
 augmentation part    69.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2778.78410583
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.58719553
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =         0.00549505
  eigenvalues    EBANDS =      -565.30332777
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -22.11450668 eV

  energy without entropy =      -22.12000174  energy(sigma->0) =      -22.11633837


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




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


     EDDAV:  cpu time   11.80: real time    2.96
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.82: real time    2.96

 eigenvalue-minimisations  :   424
 total energy-change (2. order) :-0.4369169E+01  (-0.4301132E+01)
 number of electron   69.0000000 magnetization    7.0000000
 augmentation part    69.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2778.78410583
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.58719553
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =        -0.00709627
  eigenvalues    EBANDS =      -569.65990519
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.48367542 eV

  energy without entropy =      -26.47657915  energy(sigma->0) =      -26.48131000


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




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


     EDDAV:  cpu time   12.59: real time    3.17
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.91: real time    3.39

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.9553175E-01  (-0.9544166E-01)
 number of electron   68.9999741 magnetization    1.7026506
 augmentation part    28.5997816 magnetization    0.6197166

 Broyden mixing:
  rms(total) = 0.12719E+01    rms(broyden)= 0.12718E+01
  rms(prec ) = 0.15085E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2778.78410583
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.58719553
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =        -0.00879355
  eigenvalues    EBANDS =      -569.75373966
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.57920717 eV

  energy without entropy =      -26.57041362  energy(sigma->0) =      -26.57627599


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.61: real time    3.19
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.56: real time    4.04

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.2840779E+00  (-0.1776691E+00)
 number of electron   68.9999738 magnetization    1.2091057
 augmentation part    28.6781159 magnetization    0.0696464

 Broyden mixing:
  rms(total) = 0.48638E+00    rms(broyden)= 0.48638E+00
  rms(prec ) = 0.57849E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7381
  0.7381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2763.84040066
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.95848641
  PAW double counting   =      5936.77246445    -6900.04175697
  entropy T*S    EENTRO =         0.00048940
  eigenvalues    EBANDS =      -585.89092032
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.86328505 eV

  energy without entropy =      -26.86377445  energy(sigma->0) =      -26.86344818


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.78: real time    3.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.72: real time    4.07

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1691567E+00  (-0.5115754E-01)
 number of electron   68.9999737 magnetization    0.7189471
 augmentation part    28.6989419 magnetization   -0.1166368

 Broyden mixing:
  rms(total) = 0.15840E+00    rms(broyden)= 0.15840E+00
  rms(prec ) = 0.24752E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9356
  0.7126  1.1586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2761.01634863
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.80561900
  PAW double counting   =      5972.01752100    -6937.39309414
  entropy T*S    EENTRO =        -0.00650789
  eigenvalues    EBANDS =      -586.61798371
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.03244173 eV

  energy without entropy =      -27.02593384  energy(sigma->0) =      -27.03027243


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.97: real time    3.01
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.96: real time    3.86

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.7751150E-02  (-0.6757447E-02)
 number of electron   68.9999736 magnetization    0.4521943
 augmentation part    28.6977676 magnetization   -0.2033713

 Broyden mixing:
  rms(total) = 0.74825E-01    rms(broyden)= 0.74825E-01
  rms(prec ) = 0.12429E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1153
  1.8086  0.8421  0.6952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2759.82836228
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.82290687
  PAW double counting   =      6012.33752657    -6980.52462579
  entropy T*S    EENTRO =        -0.01018982
  eigenvalues    EBANDS =      -585.01580109
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04019288 eV

  energy without entropy =      -27.03000306  energy(sigma->0) =      -27.03679627


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




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


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.27: real time    3.09
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.30: real time    3.94

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2970540E-02  (-0.2236285E-02)
 number of electron   68.9999736 magnetization    0.3893673
 augmentation part    28.6944751 magnetization   -0.0706464

 Broyden mixing:
  rms(total) = 0.29972E-01    rms(broyden)= 0.29971E-01
  rms(prec ) = 0.39158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2358
  2.4904  1.0123  0.7723  0.6682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2759.27216172
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.86497190
  PAW double counting   =      6045.84276267    -7016.41054076
  entropy T*S    EENTRO =        -0.01387914
  eigenvalues    EBANDS =      -583.23266902
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04316342 eV

  energy without entropy =      -27.02928428  energy(sigma->0) =      -27.03853704


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.67: real time    2.93
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.73: real time    3.79

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1121580E-02  (-0.5293195E-03)
 number of electron   68.9999736 magnetization    0.3385126
 augmentation part    28.6947633 magnetization   -0.0436466

 Broyden mixing:
  rms(total) = 0.93881E-02    rms(broyden)= 0.93874E-02
  rms(prec ) = 0.15107E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2316
  2.6638  0.6457  0.7513  1.0484  1.0484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2759.04301186
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.87394700
  PAW double counting   =      6051.10272722    -7022.00610610
  entropy T*S    EENTRO =        -0.01496085
  eigenvalues    EBANDS =      -583.13523305
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04428500 eV

  energy without entropy =      -27.02932415  energy(sigma->0) =      -27.03929805


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.31: real time    2.84
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   12.36: real time    3.68

 eigenvalue-minimisations  :   384
 total energy-change (2. order) :-0.3747721E-03  (-0.8988686E-04)
 number of electron   68.9999736 magnetization    0.2929315
 augmentation part    28.6955807 magnetization   -0.0383049

 Broyden mixing:
  rms(total) = 0.55852E-02    rms(broyden)= 0.55848E-02
  rms(prec ) = 0.79995E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2763
  2.7557  1.4259  1.2908  0.7914  0.7572  0.6371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2759.01325020
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.87657907
  PAW double counting   =      6049.77224935    -7020.57850095
  entropy T*S    EENTRO =        -0.01556978
  eigenvalues    EBANDS =      -583.26451992
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04465977 eV

  energy without entropy =      -27.02908999  energy(sigma->0) =      -27.03946984


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.29: real time    2.58
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.34: real time    3.43

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.2205432E-03  (-0.3550282E-04)
 number of electron   68.9999736 magnetization    0.2499897
 augmentation part    28.6956729 magnetization   -0.0378098

 Broyden mixing:
  rms(total) = 0.34917E-02    rms(broyden)= 0.34913E-02
  rms(prec ) = 0.46633E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4046
  3.2634  2.3169  1.2272  0.6310  0.8518  0.7852  0.7566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2759.12882985
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88096061
  PAW double counting   =      6049.05720982    -7019.83969937
  entropy T*S    EENTRO =        -0.01600952
  eigenvalues    EBANDS =      -583.17686465
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04488031 eV

  energy without entropy =      -27.02887080  energy(sigma->0) =      -27.03954381


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




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


    POTLOK:  cpu time    0.56: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    9.44: real time    2.37
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   10.48: real time    3.21

 eigenvalue-minimisations  :   294
 total energy-change (2. order) :-0.1469129E-03  (-0.1636097E-04)
 number of electron   68.9999736 magnetization    0.2029753
 augmentation part    28.6953504 magnetization   -0.0432870

 Broyden mixing:
  rms(total) = 0.26235E-02    rms(broyden)= 0.26231E-02
  rms(prec ) = 0.29486E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5134
  4.1451  2.4665  1.4443  0.9768  0.9768  0.6298  0.7340  0.7340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2759.26398154
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88541645
  PAW double counting   =      6048.66239104    -7019.44556784
  entropy T*S    EENTRO =        -0.01638851
  eigenvalues    EBANDS =      -583.04524946
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04502723 eV

  energy without entropy =      -27.02863871  energy(sigma->0) =      -27.03956439


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




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


    POTLOK:  cpu time    0.56: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    8.96: real time    2.25
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.05: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   10.01: real time    3.10

 eigenvalue-minimisations  :   284
 total energy-change (2. order) :-0.1057821E-03  (-0.1583962E-04)
 number of electron   68.9999736 magnetization    0.1737878
 augmentation part    28.6957056 magnetization   -0.0291597

 Broyden mixing:
  rms(total) = 0.19135E-02    rms(broyden)= 0.19131E-02
  rms(prec ) = 0.19794E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6742
  5.6841  2.5669  1.8653  1.0680  1.0680  0.7855  0.7358  0.6274  0.6668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2759.32684173
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88749956
  PAW double counting   =      6048.22824360    -7018.98272005
  entropy T*S    EENTRO =        -0.01674847
  eigenvalues    EBANDS =      -583.01291857
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04513301 eV

  energy without entropy =      -27.02838454  energy(sigma->0) =      -27.03955019


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




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.56: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    7.25: real time    1.82
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    7.95: real time    2.45

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.5547906E-04  (-0.7410218E-05)
 number of electron   68.9999736 magnetization    0.1737878
 augmentation part    28.6957056 magnetization   -0.0291597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32586889
  -1/2 Hartree   DENC   =     -2759.34849330
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88816399
  PAW double counting   =      6048.07559181    -7018.82336894
  entropy T*S    EENTRO =        -0.01695552
  eigenvalues    EBANDS =      -582.99847919
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04518849 eV

  energy without entropy =      -27.02823297  energy(sigma->0) =      -27.03953665


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9744       2 -29.9744       3 -29.9744       4-107.8174       5 -50.9866
       6 -50.9866       7 -50.9866
 
 
 
 E-fermi :   3.9450     XC(G=0):  -9.4532     alpha+bet : -8.9697
   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     -19.4342      1.00000
      2     -19.4237      1.00000
      3     -19.4237      1.00000
      4     -19.3688      1.00000
      5     -19.3688      1.00000
      6     -11.4259      1.00000
      7     -11.4119      1.00000
      8     -11.4119      1.00000
      9     -11.3630      1.00000
     10     -11.3487      1.00000
     11     -11.3487      1.00000
     12     -11.3377      1.00000
     13     -11.3377      1.00000
     14     -11.3162      1.00000
     15     -11.3083      1.00000
     16     -11.3035      1.00000
     17     -11.3035      1.00000
     18     -11.2908      1.00000
     19     -11.2908      1.00000
     20     -11.2887      1.00000
     21      -8.3866      1.00000
     22      -7.0653      1.00000
     23      -7.0653      1.00000
     24      -6.7952      1.00000
     25      -2.2520      1.00000
     26      -2.2520      1.00000
     27      -1.5309      1.00000
     28       0.0961      1.00000
     29       0.0961      1.00000
     30       0.4398      1.00000
     31       1.3993      1.00000
     32       1.4920      1.00000
     33       2.5183      1.00000
     34       2.5183      1.00000
     35       3.8455      0.86866
     36       3.8455      0.86866
     37       5.9864      0.00000
     38       5.9864      0.00000
     39       6.0930      0.00000
     40       7.0623      0.00000
     41       8.1462      0.00000
     42       8.1462      0.00000
     43       8.5293      0.00000
     44       8.5293      0.00000
     45       9.1923      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4343      1.00000
      2     -19.4239      1.00000
      3     -19.4237      1.00000
      4     -19.3687      1.00000
      5     -19.3685      1.00000
      6     -11.4350      1.00000
      7     -11.4132      1.00000
      8     -11.4011      1.00000
      9     -11.3630      1.00000
     10     -11.3548      1.00000
     11     -11.3487      1.00000
     12     -11.3360      1.00000
     13     -11.3351      1.00000
     14     -11.3136      1.00000
     15     -11.3133      1.00000
     16     -11.3021      1.00000
     17     -11.2994      1.00000
     18     -11.2958      1.00000
     19     -11.2948      1.00000
     20     -11.2811      1.00000
     21      -8.4116      1.00000
     22      -7.2130      1.00000
     23      -7.0550      1.00000
     24      -6.5048      1.00000
     25      -2.8078      1.00000
     26      -2.3937      1.00000
     27      -1.4808      1.00000
     28       0.3449      1.00000
     29       0.4175      1.00000
     30       0.7118      1.00000
     31       1.6264      1.00000
     32       1.8249      1.00000
     33       2.0913      1.00000
     34       2.4194      1.00000
     35       4.0132      0.22933
     36       4.1858     -0.03539
     37       5.3057      0.00000
     38       5.4856      0.00000
     39       5.6562      0.00000
     40       6.7898      0.00000
     41       8.0516      0.00000
     42       8.1400      0.00000
     43       8.5836      0.00000
     44       8.7482      0.00000
     45       9.2034      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4290      1.00000
      2     -19.4177      1.00000
      3     -19.4177      1.00000
      4     -19.3574      1.00000
      5     -19.3574      1.00000
      6     -11.4233      1.00000
      7     -11.4099      1.00000
      8     -11.4099      1.00000
      9     -11.3614      1.00000
     10     -11.3466      1.00000
     11     -11.3466      1.00000
     12     -11.3362      1.00000
     13     -11.3362      1.00000
     14     -11.3146      1.00000
     15     -11.3067      1.00000
     16     -11.3020      1.00000
     17     -11.3020      1.00000
     18     -11.2894      1.00000
     19     -11.2894      1.00000
     20     -11.2874      1.00000
     21      -8.3623      1.00000
     22      -7.0468      1.00000
     23      -7.0468      1.00000
     24      -6.7647      1.00000
     25      -2.2326      1.00000
     26      -2.2326      1.00000
     27      -1.5137      1.00000
     28       0.1168      1.00000
     29       0.1168      1.00000
     30       0.4581      1.00000
     31       1.4143      1.00000
     32       1.5126      1.00000
     33       2.5480      1.00000
     34       2.5480      1.00000
     35       3.8823      0.75151
     36       3.8823      0.75151
     37       6.0059      0.00000
     38       6.0059      0.00000
     39       6.1026      0.00000
     40       7.0781      0.00000
     41       8.1693      0.00000
     42       8.1693      0.00000
     43       8.5541      0.00000
     44       8.5541      0.00000
     45       9.2064      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4291      1.00000
      2     -19.4179      1.00000
      3     -19.4178      1.00000
      4     -19.3573      1.00000
      5     -19.3572      1.00000
      6     -11.4327      1.00000
      7     -11.4111      1.00000
      8     -11.3988      1.00000
      9     -11.3607      1.00000
     10     -11.3532      1.00000
     11     -11.3465      1.00000
     12     -11.3344      1.00000
     13     -11.3337      1.00000
     14     -11.3121      1.00000
     15     -11.3118      1.00000
     16     -11.3006      1.00000
     17     -11.2979      1.00000
     18     -11.2944      1.00000
     19     -11.2935      1.00000
     20     -11.2798      1.00000
     21      -8.3881      1.00000
     22      -7.1894      1.00000
     23      -7.0366      1.00000
     24      -6.4776      1.00000
     25      -2.7955      1.00000
     26      -2.3737      1.00000
     27      -1.4611      1.00000
     28       0.3649      1.00000
     29       0.4399      1.00000
     30       0.7384      1.00000
     31       1.6539      1.00000
     32       1.8404      1.00000
     33       2.1220      1.00000
     34       2.4353      1.00000
     35       4.0591      0.09373
     36       4.2071     -0.03445
     37       5.3212      0.00000
     38       5.5031      0.00000
     39       5.6773      0.00000
     40       6.8099      0.00000
     41       8.0693      0.00000
     42       8.1585      0.00000
     43       8.6038      0.00000
     44       8.7654      0.00000
     45       9.2243      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
-15.185   0.013   0.023   0.013   0.000   9.233  -0.012  -0.021
  0.013 -15.196   0.007  -0.020  -0.012  -0.012   9.244  -0.006
  0.023   0.007 -15.198   0.007   0.000  -0.021  -0.006   9.246
  0.013  -0.020   0.007 -15.196   0.012  -0.012   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.184   0.000   0.011   0.000
  9.233  -0.012  -0.021  -0.012   0.000  -3.529   0.011   0.020
 -0.012   9.244  -0.006   0.019   0.011   0.011  -3.539   0.006
 -0.021  -0.006   9.246  -0.006   0.000   0.020   0.006  -3.542
 -0.012   0.019  -0.006   9.244  -0.011   0.011  -0.017   0.006
  0.000   0.011   0.000  -0.011   9.232   0.000  -0.010   0.000
  0.001  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-15.184   0.012   0.023   0.012   0.000   9.232  -0.011  -0.021
  0.012 -15.196   0.007  -0.020  -0.012  -0.011   9.243  -0.006
  0.023   0.007 -15.198   0.007   0.000  -0.021  -0.006   9.245
  0.012  -0.020   0.007 -15.196   0.012  -0.011   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.183   0.000   0.011   0.000
  9.232  -0.011  -0.021  -0.011   0.000  -3.528   0.010   0.020
 -0.011   9.243  -0.006   0.019   0.011   0.010  -3.538   0.006
 -0.021  -0.006   9.245  -0.006   0.000   0.020   0.006  -3.541
 -0.011   0.019  -0.006   9.243  -0.011   0.010  -0.017   0.006
  0.000   0.011   0.000  -0.011   9.232   0.000  -0.010   0.000
  0.001  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.044   0.007   0.007   0.007   0.000   0.064   0.009   0.009   0.009   0.000  -0.014   0.024   0.015   0.106   0.015  -0.006
  0.007   2.025   0.001  -0.009  -0.003   0.009   0.038   0.001  -0.012  -0.003   0.011  -0.014  -0.034   0.028   0.084   0.015
  0.007   0.001   2.006   0.001   0.000   0.009   0.002   0.014   0.002   0.000  -0.011   0.016   0.002   0.002   0.002  -0.004
  0.007  -0.009   0.001   2.025   0.003   0.009  -0.012   0.001   0.038   0.003   0.011  -0.014   0.084   0.028  -0.034  -0.043
  0.000  -0.003   0.000   0.003   2.010   0.000  -0.003   0.000   0.003   0.018   0.000   0.000   0.002   0.000  -0.002  -0.005
  0.064   0.009   0.009   0.009   0.000   0.087   0.012   0.010   0.012   0.000  -0.030   0.019   0.024   0.181   0.024  -0.011
  0.009   0.038   0.002  -0.012  -0.003   0.012   0.051   0.001  -0.015  -0.003   0.024  -0.011  -0.055   0.046   0.140   0.017
  0.009   0.001   0.014   0.001   0.000   0.010   0.001   0.023   0.001   0.000  -0.023   0.015   0.005   0.004   0.005  -0.002
  0.009  -0.012   0.002   0.038   0.003   0.012  -0.015   0.001   0.051   0.003   0.024  -0.011   0.140   0.046  -0.055  -0.046
  0.000  -0.003   0.000   0.003   0.018   0.000  -0.003   0.000   0.003   0.024   0.000   0.000   0.007   0.000  -0.007  -0.002
 -0.014   0.011  -0.011   0.011   0.000  -0.030   0.024  -0.023   0.024   0.000   1.507  -0.233  -0.024  -0.002  -0.024  -0.005
  0.024  -0.014   0.016  -0.014   0.000   0.019  -0.011   0.015  -0.011   0.000  -0.233   0.111  -0.029   0.035  -0.029   0.011
  0.015  -0.034   0.002   0.084   0.002   0.024  -0.055   0.005   0.140   0.007  -0.024  -0.029   0.825   0.061  -0.143  -0.237
  0.106   0.028   0.002   0.028   0.000   0.181   0.046   0.004   0.046   0.000  -0.002   0.035   0.061   0.775   0.061  -0.029
  0.015   0.084   0.002  -0.034  -0.002   0.024   0.140   0.005  -0.055  -0.007  -0.024  -0.029  -0.143   0.061   0.825   0.045
 -0.006   0.015  -0.004  -0.043  -0.005  -0.011   0.017  -0.002  -0.046  -0.002  -0.005   0.011  -0.237  -0.029   0.045   0.086
 -0.045  -0.009  -0.001  -0.009   0.000  -0.051  -0.014  -0.001  -0.014   0.000   0.024  -0.016  -0.029  -0.194  -0.029   0.013
 -0.006  -0.043  -0.004   0.015   0.005  -0.011  -0.046  -0.002   0.017   0.002  -0.005   0.011   0.045  -0.029  -0.237  -0.019
 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  -0.002   0.001  -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   0.001   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   0.001   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
  0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.002  -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   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.001   0.000   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000  -0.001   0.002   0.001   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001   0.001   0.000   0.001   0.000
 -0.002   0.000   0.000   0.001   0.000  -0.003   0.000   0.001   0.001   0.000   0.002   0.001   0.007  -0.002   0.001  -0.001
  0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.001   0.000  -0.002   0.005  -0.002   0.000
 -0.002   0.001   0.000   0.000   0.000  -0.003   0.001   0.001   0.000   0.000   0.002   0.001   0.001  -0.002   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  -0.001   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  -0.001   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  -0.001   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.045188 eV

  energy  without entropy=      -27.028233  energy(sigma->0) =      -27.039537
 
    CHARGE:  cpu time    0.22: real time    0.20
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.41: real time    1.41
    STRESS:  cpu time    6.53: real time    1.85
    FORCOR:  cpu time    0.52: real time    0.52
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.05: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   264.60571   264.60571   264.60571
  Ewald   -1698.44368 -1698.44368 -1698.44368    12.04897    12.04897    12.04897
  Hartree   919.78335   919.78335   919.78335    -6.24853    -6.24853    -6.24853
  E(xc)    -353.61373  -353.61373  -353.61373     0.12398     0.12398     0.12398
  Local     225.33874   225.33874   225.33874    -4.01365    -4.01365    -4.01365
  n-local   169.91708   172.52936   172.52938    -0.76029     0.25955    -0.76149
  augment     0.16063     0.16063     0.16066     0.50781     0.50782     0.50783
  Kinetic   470.26449   471.30920   471.30912    -4.68733    -5.91025    -4.68724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.45057     0.45057     0.45057    -3.09710    -3.09710    -3.09710
  in kB       4.05263     4.05263     4.05263   -27.85655   -27.85655   -27.85655
  external pressure =        4.05 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
 -----------------------------------------------------------------------------------------------
   -.360E+02 -.360E+02 -.101E+02   0.348E+02 0.348E+02 0.957E+01   0.123E+01 0.123E+01 0.524E+00   0.639E-02 0.639E-02 -.493E-02
   -.101E+02 -.360E+02 -.360E+02   0.957E+01 0.348E+02 0.348E+02   0.524E+00 0.123E+01 0.123E+01   -.493E-02 0.637E-02 0.639E-02
   -.360E+02 -.101E+02 -.360E+02   0.348E+02 0.957E+01 0.348E+02   0.123E+01 0.524E+00 0.123E+01   0.637E-02 -.493E-02 0.639E-02
   0.854E+02 0.854E+02 0.854E+02   -.846E+02 -.846E+02 -.846E+02   -.805E+00 -.805E+00 -.805E+00   -.564E-02 -.564E-02 -.565E-02
   -.328E+02 -.328E+02 0.606E+02   0.335E+02 0.335E+02 -.615E+02   -.673E+00 -.673E+00 0.973E+00   -.448E-03 -.448E-03 0.550E-03
   0.606E+02 -.328E+02 -.328E+02   -.615E+02 0.335E+02 0.335E+02   0.973E+00 -.673E+00 -.673E+00   0.555E-03 -.443E-03 -.443E-03
   -.328E+02 0.606E+02 -.328E+02   0.335E+02 -.615E+02 0.335E+02   -.673E+00 0.973E+00 -.673E+00   -.443E-03 0.555E-03 -.443E-03
 -----------------------------------------------------------------------------------------------
   -.181E+01 -.181E+01 -.181E+01   -.142E-13 -.568E-13 0.639E-13   0.180E+01 0.180E+01 0.180E+01   0.185E-02 0.185E-02 0.185E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.92886      2.92886      5.56632        -0.009843     -0.009843     -0.003105
      5.56632      2.92886      2.92886        -0.003105     -0.009843     -0.009843
      2.92886      5.56632      2.92886        -0.009843     -0.003105     -0.009843
      0.94047      0.94047      0.94047        -0.006432     -0.006432     -0.006432
      4.39260      4.39260      1.35670        -0.003831     -0.003831      0.036885
      1.35670      4.39260      4.39260         0.036885     -0.003831     -0.003831
      4.39260      1.35670      4.39260        -0.003831      0.036885     -0.003831
 -----------------------------------------------------------------------------------
    total drift:                               -0.002881     -0.002881     -0.002871


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


    POTLOK:  cpu time    0.76: real time    0.62


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


  FORCES: max atom, RMS     0.037281    0.026468
  FORCE total and by dimension    0.070028    0.036885
     LOOP+:  cpu time  186.98: real time   55.78
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  54270. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :     2184. kBytes
   fftplans  :     3916. kBytes
   grid      :    11188. kBytes
   one-center:      217. kBytes
   wavefun   :     6765. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      189.047
                            User time (sec):      187.335
                          System time (sec):        1.713
                         Elapsed time (sec):       57.015
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        40336
                          Major page faults:            0
                 Voluntary context switches:          405
