 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:22:47
 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
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.500  0.500  0.000-   5 2.44   6 2.44   7 2.44   8 2.44
   2  0.000  0.500  0.500-   5 2.44   6 2.44   7 2.44   8 2.44
   3  0.500  0.000  0.500-   5 2.44   6 2.44   7 2.44   8 2.44
   4  0.000  0.000  0.000-   5 2.44   6 2.44   7 2.44   8 2.44
   5  0.250  0.250  0.250-   1 2.44   2 2.44   3 2.44   4 2.44
   6  0.750  0.750  0.250-   1 2.44   2 2.44   3 2.44   4 2.44
   7  0.250  0.750  0.750-   1 2.44   2 2.44   3 2.44   4 2.44
   8  0.750  0.250  0.750-   1 2.44   2 2.44   3 2.44   4 2.44
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     5.6266000000
  
  Lattice vectors:
  
 A1 = (   5.6266000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   5.6266000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   5.6266000000)
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry T_d .

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

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


The dynamic configuration has the point symmetry T_d .

Analysis of magnetic symmetry:

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


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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     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    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.723E-27a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  69.72 74.92
  Ionic Valenz
   ZVAL   =  13.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =      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 = 0.0010     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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            9
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


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

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


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


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


 k-point  1 :  0.25000.25000.2500  plane waves:    2238

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

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

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

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


 total amount of memory used by VASP on root node  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    0.03: real time    0.01
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.70: real time    0.53
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.65: real time    1.43
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.50: real time    2.10

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.4252107E+03  (-0.2062690E+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  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2328.18113793
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.32465102
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =        -0.04360830
  eigenvalues    EBANDS =        54.01693937
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       425.21073939 eV

  energy without entropy =      425.25434770  energy(sigma->0) =      425.22527549


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




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


     EDDAV:  cpu time    4.86: real time    1.22
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.87: real time    1.22

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.3934262E+03  (-0.3768064E+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  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2328.18113793
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.32465102
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00590154
  eigenvalues    EBANDS =      -339.45877154
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =        31.78453833 eV

  energy without entropy =       31.77863679  energy(sigma->0) =       31.78257115


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




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


     EDDAV:  cpu time    5.72: real time    1.45
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.73: real time    1.46

 eigenvalue-minimisations  :   207
 total energy-change (2. order) :-0.6449881E+02  (-0.6303697E+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  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2328.18113793
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.32465102
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00586734
  eigenvalues    EBANDS =      -403.95754658
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.71427090 eV

  energy without entropy =      -32.72013825  energy(sigma->0) =      -32.71622668


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




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


     EDDAV:  cpu time    5.59: real time    1.42
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.60: real time    1.42

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2930984E+01  (-0.2920461E+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  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2328.18113793
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.32465102
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00615552
  eigenvalues    EBANDS =      -406.88881846
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -35.64525461 eV

  energy without entropy =      -35.65141013  energy(sigma->0) =      -35.64730645


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




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


     EDDAV:  cpu time    5.60: 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    5.85: real time    1.55

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.5470827E-01  (-0.5468909E-01)
 number of electron   62.9999020 magnetization    1.7853709
 augmentation part    21.2278740 magnetization    0.6621736

 Broyden mixing:
  rms(total) = 0.12728E+01    rms(broyden)= 0.12706E+01
  rms(prec ) = 0.14862E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2328.18113793
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.32465102
  PAW double counting   =      4603.32715501    -5555.02375600
  entropy T*S    EENTRO =         0.00620463
  eigenvalues    EBANDS =      -406.94357584
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -35.69996288 eV

  energy without entropy =      -35.70616751  energy(sigma->0) =      -35.70203109


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.97: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.85: real time    2.30

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.8233625E+00  (-0.1285187E+00)
 number of electron   62.9999019 magnetization    1.2226192
 augmentation part    21.2880813 magnetization    0.0010908

 Broyden mixing:
  rms(total) = 0.49139E+00    rms(broyden)= 0.49139E+00
  rms(prec ) = 0.63197E+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  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2320.91580236
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       127.91297203
  PAW double counting   =      4668.36486458    -5619.30933697
  entropy T*S    EENTRO =         0.01896507
  eigenvalues    EBANDS =      -412.38548394
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.52332537 eV

  energy without entropy =      -36.54229044  energy(sigma->0) =      -36.52964706


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    6.63: real time    1.69
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.13
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    7.50: real time    2.47

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1300272E+00  (-0.3857592E-01)
 number of electron   62.9999019 magnetization    0.7213173
 augmentation part    21.3128189 magnetization   -0.3063951

 Broyden mixing:
  rms(total) = 0.19690E+00    rms(broyden)= 0.19690E+00
  rms(prec ) = 0.32288E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9607
  0.7146  1.2069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2320.41157455
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       127.91842329
  PAW double counting   =      4708.78301562    -5662.12784529
  entropy T*S    EENTRO =        -0.00512967
  eigenvalues    EBANDS =      -410.60073819
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.65335256 eV

  energy without entropy =      -36.64822289  energy(sigma->0) =      -36.65164267


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.72: real time    1.46
       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    6.63: real time    2.23

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1813965E-01  (-0.1059256E-01)
 number of electron   62.9999020 magnetization    0.5434381
 augmentation part    21.3238115 magnetization   -0.2294531

 Broyden mixing:
  rms(total) = 0.76918E-01    rms(broyden)= 0.76917E-01
  rms(prec ) = 0.12499E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1852
  1.9877  0.8686  0.6992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2320.90842933
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.13586338
  PAW double counting   =      4761.16013301    -5717.92981627
  entropy T*S    EENTRO =        -0.02971052
  eigenvalues    EBANDS =      -406.85374941
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.63521291 eV

  energy without entropy =      -36.60550239  energy(sigma->0) =      -36.62530940


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




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


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.12: real time    1.29
       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    6.08: real time    2.07

 eigenvalue-minimisations  :   175
 total energy-change (2. order) :-0.3937431E-02  (-0.2392280E-02)
 number of electron   62.9999020 magnetization    0.4927239
 augmentation part    21.3257382 magnetization   -0.1003485

 Broyden mixing:
  rms(total) = 0.27168E-01    rms(broyden)= 0.27168E-01
  rms(prec ) = 0.36578E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2251
  2.4603  0.9650  0.8050  0.6702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2321.76208749
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.27966838
  PAW double counting   =      4788.03034339    -5746.61496493
  entropy T*S    EENTRO =        -0.04088260
  eigenvalues    EBANDS =      -404.32172331
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.63915034 eV

  energy without entropy =      -36.59826774  energy(sigma->0) =      -36.62552281


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.78: real time    1.73
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.13
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    7.76: real time    2.51

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.8590519E-03  (-0.2678822E-03)
 number of electron   62.9999020 magnetization    0.4612286
 augmentation part    21.3262135 magnetization   -0.0867770

 Broyden mixing:
  rms(total) = 0.10271E-01    rms(broyden)= 0.10271E-01
  rms(prec ) = 0.15551E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2186
  2.5676  0.6461  0.7456  1.0000  1.1338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2322.02825149
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.30709646
  PAW double counting   =      4791.18759863    -5749.90656736
  entropy T*S    EENTRO =        -0.04316292
  eigenvalues    EBANDS =      -403.94721893
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.64000940 eV

  energy without entropy =      -36.59684647  energy(sigma->0) =      -36.62562175


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




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


    POTLOK:  cpu time    0.57: real time    0.48
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.10: real time    1.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    6.08: real time    2.06

 eigenvalue-minimisations  :   175
 total energy-change (2. order) :-0.4468205E-03  (-0.7124901E-04)
 number of electron   62.9999020 magnetization    0.4282773
 augmentation part    21.3261264 magnetization   -0.0862794

 Broyden mixing:
  rms(total) = 0.48065E-02    rms(broyden)= 0.48063E-02
  rms(prec ) = 0.73444E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2948
  2.6097  1.8296  1.1009  0.8502  0.7414  0.6368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2322.18081487
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.31609228
  PAW double counting   =      4790.47386056    -5749.09236422
  entropy T*S    EENTRO =        -0.04481153
  eigenvalues    EBANDS =      -403.90291467
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.64045622 eV

  energy without entropy =      -36.59564469  energy(sigma->0) =      -36.62551904


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    4.95: 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    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    5.93: real time    2.03

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2302547E-03  (-0.2593245E-04)
 number of electron   62.9999020 magnetization    0.4029302
 augmentation part    21.3262166 magnetization   -0.0786642

 Broyden mixing:
  rms(total) = 0.24596E-02    rms(broyden)= 0.24594E-02
  rms(prec ) = 0.35848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3315
  2.7873  2.3180  1.1955  0.6328  0.8250  0.8250  0.7367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2322.29147094
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.32262163
  PAW double counting   =      4789.45101451    -5748.00188239
  entropy T*S    EENTRO =        -0.04625365
  eigenvalues    EBANDS =      -403.86521186
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.64068647 eV

  energy without entropy =      -36.59443282  energy(sigma->0) =      -36.62526859


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    3.57: real time    0.90
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.28: real time    1.53

 eigenvalue-minimisations  :   102
 total energy-change (2. order) :-0.8229145E-04  (-0.7386640E-05)
 number of electron   62.9999020 magnetization    0.4029302
 augmentation part    21.3262166 magnetization   -0.0786642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2322.35769089
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.32646591
  PAW double counting   =      4788.97496066    -5747.52026660
  entropy T*S    EENTRO =        -0.04739589
  eigenvalues    EBANDS =      -403.80733818
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.64076876 eV

  energy without entropy =      -36.59337287  energy(sigma->0) =      -36.62497013


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.7179       2 -29.7180       3 -29.7180       4 -51.9442       5 -50.9803
       6 -50.9803       7 -50.9803       8 -50.9803
 
 
 
 E-fermi :   3.6344     XC(G=0):  -9.4932     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     -11.2537      1.00000
      2     -11.2160      1.00000
      3     -11.2160      1.00000
      4     -11.1707      1.00000
      5     -11.1254      1.00000
      6     -11.1254      1.00000
      7     -11.1125      1.00000
      8     -11.1125      1.00000
      9     -11.1123      1.00000
     10     -11.0866      1.00000
     11     -11.0695      1.00000
     12     -11.0695      1.00000
     13     -11.0661      1.00000
     14     -11.0661      1.00000
     15     -11.0532      1.00000
     16      -9.7450      1.00000
     17      -7.9217      1.00000
     18      -7.3782      1.00000
     19      -7.3782      1.00000
     20      -5.3139      1.00000
     21      -2.8331      1.00000
     22      -2.8331      1.00000
     23      -1.4242      1.00000
     24      -0.3842      1.00000
     25      -0.1646      1.00000
     26      -0.1646      1.00000
     27       0.8172      1.00000
     28       0.8172      1.00000
     29       1.5358      1.00000
     30       2.5726      1.00000
     31       2.5726      1.00000
     32       3.5871      0.69392
     33       5.3943      0.00000
     34       5.3943      0.00000
     35       5.4825      0.00000
     36       6.6308      0.00000
     37       7.2682      0.00000
     38       7.2682      0.00000
     39       8.3038      0.00000
     40       8.3038      0.00000
     41       8.7233      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.2485      1.00000
      2     -11.2120      1.00000
      3     -11.2120      1.00000
      4     -11.1676      1.00000
      5     -11.1229      1.00000
      6     -11.1229      1.00000
      7     -11.1099      1.00000
      8     -11.1099      1.00000
      9     -11.1090      1.00000
     10     -11.0803      1.00000
     11     -11.0664      1.00000
     12     -11.0664      1.00000
     13     -11.0626      1.00000
     14     -11.0626      1.00000
     15     -11.0525      1.00000
     16      -9.6791      1.00000
     17      -7.8759      1.00000
     18      -7.3384      1.00000
     19      -7.3384      1.00000
     20      -5.2614      1.00000
     21      -2.8007      1.00000
     22      -2.8007      1.00000
     23      -1.3632      1.00000
     24      -0.3333      1.00000
     25      -0.1153      1.00000
     26      -0.1153      1.00000
     27       0.8544      1.00000
     28       0.8544      1.00000
     29       1.5592      1.00000
     30       2.6082      1.00000
     31       2.6082      1.00000
     32       3.6816      0.30608
     33       5.4595      0.00000
     34       5.4595      0.00000
     35       5.5309      0.00000
     36       6.7123      0.00000
     37       7.3237      0.00000
     38       7.3237      0.00000
     39       8.3449      0.00000
     40       8.3449      0.00000
     41       8.8024      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
-14.975   0.000   0.000   0.000   0.000   9.040   0.000   0.000
  0.000 -14.979   0.000   0.000   0.000   0.000   9.043   0.000
  0.000   0.000 -14.980   0.000   0.000   0.000   0.000   9.044
  0.000   0.000   0.000 -14.979   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.974   0.000   0.000   0.000
  9.040   0.000   0.000   0.000   0.000  -3.356   0.000   0.000
  0.000   9.043   0.000   0.000   0.000   0.000  -3.359   0.000
  0.000   0.000   9.044   0.000   0.000   0.000   0.000  -3.360
  0.000   0.000   0.000   9.043   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.039   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
-14.975   0.000   0.000   0.000   0.000   9.040   0.000   0.000
  0.000 -14.978   0.000   0.000   0.000   0.000   9.042   0.000
  0.000   0.000 -14.977   0.000   0.000   0.000   0.000   9.042
  0.000   0.000   0.000 -14.978   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.974   0.000   0.000   0.000
  9.040   0.000   0.000   0.000   0.000  -3.356   0.000   0.000
  0.000   9.042   0.000   0.000   0.000   0.000  -3.358   0.000
  0.000   0.000   9.042   0.000   0.000   0.000   0.000  -3.358
  0.000   0.000   0.000   9.042   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.040   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.047   0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.131   0.000   0.000
  0.000   2.046   0.000   0.000   0.000   0.000   0.065   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.126   0.000
  0.000   0.000   2.012   0.000   0.000   0.000   0.000   0.018   0.000   0.000   0.005   0.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.046   0.000   0.000   0.000   0.000   0.065   0.000   0.000   0.000   0.126   0.000   0.000  -0.063
  0.000   0.000   0.000   0.000   2.011   0.000   0.000   0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.000   0.000
  0.068   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   0.065   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.214   0.000
  0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.021   0.000   0.000   0.006   0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.065   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.214   0.000   0.000  -0.070
  0.000   0.000   0.000   0.000   0.018   0.000   0.000   0.000   0.000   0.024   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.006   0.000   0.000   1.397  -0.300   0.000   0.000   0.000   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000  -0.300   0.140   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.126   0.000   0.000   0.000   0.000   0.214   0.000   0.000   0.000   0.887   0.000   0.000  -0.273
  0.131   0.000   0.000   0.000   0.000   0.224   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.910   0.000   0.000
  0.000   0.126   0.000   0.000   0.000   0.000   0.214   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.887   0.000
  0.000   0.000   0.000  -0.063   0.000   0.000   0.000   0.000  -0.070   0.000   0.000   0.000  -0.273   0.000   0.000   0.101
 -0.064   0.000   0.000   0.000   0.000  -0.072   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.269   0.000   0.000
  0.000  -0.063   0.000   0.000   0.000   0.000  -0.070   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.273   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   0.012   0.004   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   0.004   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  -0.001   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
 -0.004   0.000   0.000   0.000   0.000  -0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.016   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   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  =       -36.640769 eV

  energy  without entropy=      -36.593373  energy(sigma->0) =      -36.624970
 
    CHARGE:  cpu time    0.20: real time    0.13
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.79: real time    0.79
    STRESS:  cpu time    3.50: real time    1.08
    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   -1338.75458 -1338.75458 -1338.75458     0.00000     0.00000     0.00000
  Hartree   774.13795   774.13795   774.13795     0.00000     0.00000     0.00000
  E(xc)    -317.36821  -317.36821  -317.36821     0.00000     0.00000     0.00000
  Local     214.73488   214.73488   214.73488     0.00000     0.00000     0.00000
  n-local   144.59407   144.59407   144.59408    -2.77872    -2.77872    -2.77872
  augment  -136.98988  -136.98988  -136.98985     0.00000     0.00000     0.00000
  Kinetic   421.02707   421.02705   421.02705   -12.77076   -12.77077   -12.77075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.04449    -0.04449    -0.04449     0.00000     0.00000     0.00000
  in kB      -0.40020    -0.40020    -0.40020     0.00000     0.00000     0.00000
  external pressure =       -0.40 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
 -----------------------------------------------------------------------------------------------
   0.927E-12 -.363E-11 -.463E-11   0.311E-13 0.115E-13 -.169E-13   0.416E-16 0.208E-16 0.347E-17   -.147E-12 -.161E-12 0.343E-12
   0.722E-13 0.919E-12 0.515E-12   0.258E-13 0.115E-13 0.169E-13   -.104E-16 -.486E-16 -.139E-16   -.128E-12 -.162E-12 0.179E-12
   0.944E-12 0.691E-13 -.516E-11   0.311E-13 0.169E-13 0.169E-13   0.694E-17 0.000E+00 -.694E-17   -.191E-12 -.198E-12 0.217E-12
   -.116E-14 -.158E-13 -.356E-13   0.600E-14 0.111E-14 -.466E-14   -.555E-16 0.278E-16 -.555E-16   0.608E-14 -.584E-14 0.142E-13
   0.439E+02 0.439E+02 0.439E+02   -.429E+02 -.429E+02 -.429E+02   -.647E+00 -.647E+00 -.647E+00   0.103E-02 0.103E-02 0.103E-02
   -.439E+02 -.439E+02 0.439E+02   0.429E+02 0.429E+02 -.429E+02   0.647E+00 0.647E+00 -.647E+00   -.103E-02 -.103E-02 0.103E-02
   0.439E+02 -.439E+02 -.439E+02   -.429E+02 0.429E+02 0.429E+02   -.647E+00 0.647E+00 0.647E+00   0.103E-02 -.103E-02 -.103E-02
   -.439E+02 0.439E+02 -.439E+02   0.429E+02 -.429E+02 0.429E+02   0.647E+00 -.647E+00 0.647E+00   -.103E-02 0.103E-02 -.103E-02
 -----------------------------------------------------------------------------------------------
   0.339E-11 -.271E-11 -.959E-11   0.711E-14 -.284E-13 0.142E-13   0.000E+00 0.000E+00 -.444E-15   -.521E-12 -.564E-12 0.727E-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
      1.40665      1.40665      1.40665         0.342433      0.342433      0.342433
      4.21995      4.21995      1.40665        -0.342433     -0.342433      0.342433
      1.40665      4.21995      4.21995         0.342433     -0.342433     -0.342433
      4.21995      1.40665      4.21995        -0.342433      0.342433     -0.342433
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.77: real time    0.63


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


  FORCES: max atom, RMS     0.593112    0.419393
  FORCE total and by dimension    1.186224    0.342433


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.41: real time    0.11
     LOOP+:  cpu time   86.29: real time   28.58
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.65: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.25: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.29: real time    2.10

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3822418E-01  (-0.1336875E+00)
 number of electron   62.9999025 magnetization    0.3684158
 augmentation part    21.3272924 magnetization   -0.0604922

 Broyden mixing:
  rms(total) = 0.22411E-01    rms(broyden)= 0.22405E-01
  rms(prec ) = 0.38771E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4007.63245578
  -1/2 Hartree   DENC   =     -2330.64383887
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.33785185
  PAW double counting   =      4788.73798462    -5747.28343419
  entropy T*S    EENTRO =        -0.04833972
  eigenvalues    EBANDS =      -404.19541841
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.67891065 eV

  energy without entropy =      -36.63057093  energy(sigma->0) =      -36.66279741


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.15
     EDDAV:  cpu time    5.56: real time    1.42
       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    6.43: real time    2.25

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.1010247E-01  (-0.1090734E-01)
 number of electron   62.9999024 magnetization    0.3623361
 augmentation part    21.3232116 magnetization   -0.0578065

 Broyden mixing:
  rms(total) = 0.11932E-01    rms(broyden)= 0.11930E-01
  rms(prec ) = 0.23918E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8975
  0.8975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4007.63245578
  -1/2 Hartree   DENC   =     -2330.48574555
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.32687715
  PAW double counting   =      4791.17175592    -5749.75514027
  entropy T*S    EENTRO =        -0.04866928
  eigenvalues    EBANDS =      -404.31437517
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.68901312 eV

  energy without entropy =      -36.64034384  energy(sigma->0) =      -36.67279003


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.93: 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    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.81: real time    2.28

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1402511E-03  (-0.1531430E-03)
 number of electron   62.9999024 magnetization    0.3485506
 augmentation part    21.3221752 magnetization   -0.0646034

 Broyden mixing:
  rms(total) = 0.76949E-02    rms(broyden)= 0.76948E-02
  rms(prec ) = 0.14014E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4552
  1.0204  1.8900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4007.63245578
  -1/2 Hartree   DENC   =     -2330.60706185
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.32606758
  PAW double counting   =      4792.43883675    -5751.10041658
  entropy T*S    EENTRO =        -0.04892362
  eigenvalues    EBANDS =      -404.11365922
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.68887287 eV

  energy without entropy =      -36.63994924  energy(sigma->0) =      -36.67256499


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.15
     EDDAV:  cpu time    5.20: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.87: real time    1.96

 eigenvalue-minimisations  :   164
 total energy-change (2. order) : 0.4830659E-04  (-0.3719455E-04)
 number of electron   62.9999024 magnetization    0.3485506
 augmentation part    21.3221752 magnetization   -0.0646034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4007.63245578
  -1/2 Hartree   DENC   =     -2330.64565888
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.32251910
  PAW double counting   =      4793.93281777    -5752.62260631
  entropy T*S    EENTRO =        -0.04946932
  eigenvalues    EBANDS =      -404.04271100
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.68882456 eV

  energy without entropy =      -36.63935524  energy(sigma->0) =      -36.67233479


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.7304       2 -29.7304       3 -29.7304       4 -51.8995       5 -50.9857
       6 -50.9857       7 -50.9857       8 -50.9857
 
 
 
 E-fermi :   3.6111     XC(G=0):  -9.4919     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     -11.2691      1.00000
      2     -11.2357      1.00000
      3     -11.2357      1.00000
      4     -11.1881      1.00000
      5     -11.1424      1.00000
      6     -11.1424      1.00000
      7     -11.1292      1.00000
      8     -11.1292      1.00000
      9     -11.1290      1.00000
     10     -11.0997      1.00000
     11     -11.0839      1.00000
     12     -11.0839      1.00000
     13     -11.0810      1.00000
     14     -11.0810      1.00000
     15     -11.0698      1.00000
     16      -9.6058      1.00000
     17      -7.9242      1.00000
     18      -7.3650      1.00000
     19      -7.3650      1.00000
     20      -5.3550      1.00000
     21      -2.8431      1.00000
     22      -2.8431      1.00000
     23      -1.3331      1.00000
     24      -0.4293      1.00000
     25      -0.1227      1.00000
     26      -0.1227      1.00000
     27       0.8252      1.00000
     28       0.8252      1.00000
     29       1.5199      1.00000
     30       2.5471      1.00000
     31       2.5471      1.00000
     32       3.5698      0.67049
     33       5.4106      0.00000
     34       5.4320      0.00000
     35       5.4320      0.00000
     36       6.5854      0.00000
     37       7.2350      0.00000
     38       7.2350      0.00000
     39       8.3346      0.00000
     40       8.3346      0.00000
     41       8.7919      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.2646      1.00000
      2     -11.2319      1.00000
      3     -11.2319      1.00000
      4     -11.1852      1.00000
      5     -11.1400      1.00000
      6     -11.1400      1.00000
      7     -11.1267      1.00000
      8     -11.1267      1.00000
      9     -11.1260      1.00000
     10     -11.0941      1.00000
     11     -11.0825      1.00000
     12     -11.0825      1.00000
     13     -11.0761      1.00000
     14     -11.0761      1.00000
     15     -11.0688      1.00000
     16      -9.5488      1.00000
     17      -7.8830      1.00000
     18      -7.3299      1.00000
     19      -7.3299      1.00000
     20      -5.3080      1.00000
     21      -2.8162      1.00000
     22      -2.8162      1.00000
     23      -1.2806      1.00000
     24      -0.3835      1.00000
     25      -0.0798      1.00000
     26      -0.0798      1.00000
     27       0.8588      1.00000
     28       0.8588      1.00000
     29       1.5402      1.00000
     30       2.5780      1.00000
     31       2.5780      1.00000
     32       3.6523      0.32951
     33       5.4528      0.00000
     34       5.4884      0.00000
     35       5.4884      0.00000
     36       6.6567      0.00000
     37       7.2830      0.00000
     38       7.2830      0.00000
     39       8.3692      0.00000
     40       8.3692      0.00000
     41       8.8592      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
-14.989   0.000   0.000   0.000   0.000   9.053   0.000   0.000
  0.000 -14.990   0.000   0.000   0.000   0.000   9.053   0.000
  0.000   0.000 -14.989   0.000   0.000   0.000   0.000   9.053
  0.000   0.000   0.000 -14.990   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.988   0.000   0.000   0.000
  9.053   0.000   0.000   0.000   0.000  -3.368   0.000   0.000
  0.000   9.053   0.000   0.000   0.000   0.000  -3.368   0.000
  0.000   0.000   9.053   0.000   0.000   0.000   0.000  -3.368
  0.000   0.000   0.000   9.053   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.052   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
-14.988   0.000   0.000   0.000   0.000   9.052   0.000   0.000
  0.000 -14.988   0.000   0.000   0.000   0.000   9.052   0.000
  0.000   0.000 -14.986   0.000   0.000   0.000   0.000   9.050
  0.000   0.000   0.000 -14.988   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.987   0.000   0.000   0.000
  9.052   0.000   0.000   0.000   0.000  -3.367   0.000   0.000
  0.000   9.052   0.000   0.000   0.000   0.000  -3.366   0.000
  0.000   0.000   9.050   0.000   0.000   0.000   0.000  -3.366
  0.000   0.000   0.000   9.052   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.052   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.047   0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.132   0.000   0.000
  0.000   2.049   0.000   0.000   0.000   0.000   0.069   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.130   0.000
  0.000   0.000   2.014   0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.049   0.000   0.000   0.000   0.000   0.069   0.000   0.000   0.000   0.130   0.000   0.000  -0.064
  0.000   0.000   0.000   0.000   2.011   0.000   0.000   0.000   0.000   0.019   0.000   0.000   0.000   0.000   0.000   0.000
  0.068   0.000   0.000   0.000   0.000   0.091   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.224   0.000   0.000
  0.000   0.069   0.000   0.000   0.000   0.000   0.091   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.220   0.000
  0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.022   0.000   0.000   0.011   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.069   0.000   0.000   0.000   0.000   0.091   0.000   0.000   0.000   0.220   0.000   0.000  -0.072
  0.000   0.000   0.000   0.000   0.019   0.000   0.000   0.000   0.000   0.024   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.011   0.000   0.000   1.394  -0.306   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  -0.306   0.143   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.130   0.000   0.000   0.000   0.000   0.220   0.000   0.000   0.000   0.896   0.000   0.000  -0.275
  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   0.937   0.000   0.000
  0.000   0.130   0.000   0.000   0.000   0.000   0.220   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.896   0.000
  0.000   0.000   0.000  -0.064   0.000   0.000   0.000   0.000  -0.072   0.000   0.000   0.000  -0.275   0.000   0.000   0.102
 -0.065   0.000   0.000   0.000   0.000  -0.073   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.280   0.000   0.000
  0.000  -0.064   0.000   0.000   0.000   0.000  -0.072   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.275   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  -0.003   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   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.003   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  -0.006   0.000   0.000
  0.000   0.000   0.000   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   0.006   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   0.003   0.000   0.000   0.000   0.000   0.006   0.000   0.000   0.009   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  -0.002   0.000   0.000   0.000
 -0.003   0.000   0.000   0.000   0.000  -0.006   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.012   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  -0.002   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   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   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  =       -36.688825 eV

  energy  without entropy=      -36.639355  energy(sigma->0) =      -36.672335
 
    CHARGE:  cpu time    0.19: real time    0.13
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.79: real time    0.79
    STRESS:  cpu time    3.51: real time    1.09
    FORCOR:  cpu time    0.51: real time    0.51
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.02: real time    0.01

  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   -1335.87932 -1335.87932 -1335.87932     0.00000     0.00000     0.00000
  Hartree   776.84906   776.84906   776.84906     0.00000     0.00000     0.00000
  E(xc)    -317.32280  -317.32280  -317.32280     0.00000     0.00000     0.00000
  Local     209.00248   209.00248   209.00248     0.00000     0.00000     0.00000
  n-local   144.56130   144.56130   144.56126    -2.83429    -2.83401    -2.83401
  augment  -136.93962  -136.93961  -136.93960    -0.00003    -0.00002    -0.00002
  Kinetic   420.94712   420.94712   420.94721   -12.72115   -12.72132   -12.72132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.20755    -0.20755    -0.20755     0.00000     0.00000     0.00000
  in kB      -1.86675    -1.86675    -1.86675     0.00000     0.00000     0.00000
  external pressure =       -1.87 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
 -----------------------------------------------------------------------------------------------
   0.890E-12 -.366E-11 -.456E-11   -.258E-13 -.320E-13 0.471E-13   -.694E-17 0.208E-16 -.139E-16   -.140E-12 -.164E-12 0.402E-12
   0.232E-13 0.931E-12 0.511E-12   0.631E-13 0.115E-13 -.115E-13   -.139E-16 -.208E-16 -.208E-16   -.265E-12 -.194E-12 0.213E-12
   0.913E-12 0.625E-13 -.515E-11   -.107E-13 0.222E-13 -.115E-13   -.139E-16 0.694E-17 -.278E-16   -.195E-12 -.182E-12 0.141E-12
   -.347E-13 -.147E-13 -.287E-13   0.444E-14 -.888E-15 0.888E-15   0.139E-16 0.833E-16 -.139E-16   0.885E-14 -.108E-13 0.181E-13
   0.450E+02 0.450E+02 0.450E+02   -.441E+02 -.441E+02 -.441E+02   -.730E+00 -.730E+00 -.730E+00   0.163E-01 0.163E-01 0.163E-01
   -.450E+02 -.450E+02 0.450E+02   0.441E+02 0.441E+02 -.441E+02   0.730E+00 0.730E+00 -.730E+00   -.163E-01 -.163E-01 0.163E-01
   0.450E+02 -.450E+02 -.450E+02   -.441E+02 0.441E+02 0.441E+02   -.730E+00 0.730E+00 0.730E+00   0.163E-01 -.163E-01 -.163E-01
   -.450E+02 0.450E+02 -.450E+02   0.441E+02 -.441E+02 0.441E+02   0.730E+00 -.730E+00 0.730E+00   -.163E-01 0.163E-01 -.163E-01
 -----------------------------------------------------------------------------------------------
   0.116E-06 0.116E-06 -.129E-06   0.000E+00 -.284E-13 -.142E-13   0.000E+00 0.222E-15 -.222E-15   -.642E-12 -.468E-12 0.740E-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
      1.42317      1.42317      1.42317         0.142898      0.142898      0.142898
      4.20343      4.20343      1.42317        -0.142898     -0.142898      0.142898
      1.42317      4.20343      4.20343         0.142898     -0.142898     -0.142898
      4.20343      1.42317      4.20343        -0.142898      0.142898     -0.142898
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.4810575E-01[ 0.283E-01, 0.679E-01]  d Energy = 0.4805580E-01 0.499E-04
 d Force =-0.8624049E+01[-0.874E+01,-0.851E+01]  d Ewald  =-0.8625788E+01 0.174E-02


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


    POTLOK:  cpu time    0.73: real time    0.64


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


  FORCES: max atom, RMS     0.247507    0.175014
  FORCE total and by dimension    0.495014    0.142898
 Steepest descent step on ions:
 trial-energy change:   -0.048056  1 .order   -0.048106   -0.067884   -0.028328
  (g-gl).g = 0.679E-01      g.g   = 0.679E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.679E-01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.71616  (harmonic =   1.71616) maximal distance =0.02835070
 next E    =   -36.699018   (d E  =  -0.05825)


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.41: real time    0.10
     LOOP+:  cpu time   31.95: real time   12.21
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.65: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.28: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.32: real time    2.11

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.5508214E-02  (-0.6930013E-01)
 number of electron   62.9999036 magnetization    0.3322950
 augmentation part    21.3221192 magnetization   -0.0539300

 Broyden mixing:
  rms(total) = 0.16187E-01    rms(broyden)= 0.16182E-01
  rms(prec ) = 0.27911E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31630298
  -1/2 Hartree   DENC   =     -2336.60624339
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.33026032
  PAW double counting   =      4794.26357833    -5752.96442285
  entropy T*S    EENTRO =        -0.04984737
  eigenvalues    EBANDS =      -404.40014301
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69438108 eV

  energy without entropy =      -36.64453372  energy(sigma->0) =      -36.67776529


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.59: real time    1.42
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.46: real time    2.20

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.5051378E-02  (-0.5449008E-02)
 number of electron   62.9999036 magnetization    0.3293062
 augmentation part    21.3197192 magnetization   -0.0526763

 Broyden mixing:
  rms(total) = 0.87947E-02    rms(broyden)= 0.87937E-02
  rms(prec ) = 0.17206E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9017
  0.9017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31630298
  -1/2 Hartree   DENC   =     -2336.45794847
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.32196904
  PAW double counting   =      4796.01909144    -5754.74895707
  entropy T*S    EENTRO =        -0.04999065
  eigenvalues    EBANDS =      -404.51603363
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69943246 eV

  energy without entropy =      -36.64944181  energy(sigma->0) =      -36.68276891


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.64: real time    1.43
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.28: real time    2.06

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.5650850E-04  (-0.7699958E-04)
 number of electron   62.9999036 magnetization    0.3293062
 augmentation part    21.3197192 magnetization   -0.0526763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4001.31630298
  -1/2 Hartree   DENC   =     -2336.53158895
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       128.32115242
  PAW double counting   =      4796.96354501    -5755.75293539
  entropy T*S    EENTRO =        -0.05010156
  eigenvalues    EBANDS =      -404.38188436
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -36.69937595 eV

  energy without entropy =      -36.64927440  energy(sigma->0) =      -36.68267543


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.7450       2 -29.7450       3 -29.7450       4 -51.8510       5 -50.9894
       6 -50.9894       7 -50.9894       8 -50.9894
 
 
 
 E-fermi :   3.5957     XC(G=0):  -9.4915     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     -11.2857      1.00000
      2     -11.2553      1.00000
      3     -11.2553      1.00000
      4     -11.2055      1.00000
      5     -11.1598      1.00000
      6     -11.1598      1.00000
      7     -11.1468      1.00000
      8     -11.1462      1.00000
      9     -11.1462      1.00000
     10     -11.1155      1.00000
     11     -11.1000      1.00000
     12     -11.1000      1.00000
     13     -11.0967      1.00000
     14     -11.0967      1.00000
     15     -11.0862      1.00000
     16      -9.5100      1.00000
     17      -7.9260      1.00000
     18      -7.3583      1.00000
     19      -7.3583      1.00000
     20      -5.3843      1.00000
     21      -2.8532      1.00000
     22      -2.8532      1.00000
     23      -1.2689      1.00000
     24      -0.4630      1.00000
     25      -0.0965      1.00000
     26      -0.0965      1.00000
     27       0.8334      1.00000
     28       0.8334      1.00000
     29       1.5092      1.00000
     30       2.5279      1.00000
     31       2.5279      1.00000
     32       3.5564      0.66264
     33       5.3528      0.00000
     34       5.4580      0.00000
     35       5.4580      0.00000
     36       6.5561      0.00000
     37       7.2085      0.00000
     38       7.2085      0.00000
     39       8.3559      0.00000
     40       8.3559      0.00000
     41       8.8221      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.2815      1.00000
      2     -11.2518      1.00000
      3     -11.2518      1.00000
      4     -11.2027      1.00000
      5     -11.1575      1.00000
      6     -11.1575      1.00000
      7     -11.1439      1.00000
      8     -11.1439      1.00000
      9     -11.1439      1.00000
     10     -11.1103      1.00000
     11     -11.0989      1.00000
     12     -11.0989      1.00000
     13     -11.0919      1.00000
     14     -11.0919      1.00000
     15     -11.0852      1.00000
     16      -9.4564      1.00000
     17      -7.8857      1.00000
     18      -7.3247      1.00000
     19      -7.3247      1.00000
     20      -5.3387      1.00000
     21      -2.8283      1.00000
     22      -2.8283      1.00000
     23      -1.2198      1.00000
     24      -0.4180      1.00000
     25      -0.0559      1.00000
     26      -0.0559      1.00000
     27       0.8662      1.00000
     28       0.8662      1.00000
     29       1.5283      1.00000
     30       2.5573      1.00000
     31       2.5573      1.00000
     32       3.6350      0.33736
     33       5.3931      0.00000
     34       5.5112      0.00000
     35       5.5112      0.00000
     36       6.6238      0.00000
     37       7.2539      0.00000
     38       7.2539      0.00000
     39       8.3881      0.00000
     40       8.3881      0.00000
     41       8.8847      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
-15.003   0.000   0.000   0.000   0.000   9.066   0.000   0.000
  0.000 -15.002   0.000   0.000   0.000   0.000   9.065   0.000
  0.000   0.000 -15.001   0.000   0.000   0.000   0.000   9.064
  0.000   0.000   0.000 -15.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.002   0.000   0.000   0.000
  9.066   0.000   0.000   0.000   0.000  -3.380   0.000   0.000
  0.000   9.065   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  -3.379
  0.000   0.000   0.000   9.065   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.065   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
 pseudopotential strength for first ion, spin component:           2
-15.002   0.000   0.000   0.000   0.000   9.065   0.000   0.000
  0.000 -15.001   0.000   0.000   0.000   0.000   9.064   0.000
  0.000   0.000 -14.998   0.000   0.000   0.000   0.000   9.062
  0.000   0.000   0.000 -15.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.001   0.000   0.000   0.000
  9.065   0.000   0.000   0.000   0.000  -3.379   0.000   0.000
  0.000   9.064   0.000   0.000   0.000   0.000  -3.377   0.000
  0.000   0.000   9.062   0.000   0.000   0.000   0.000  -3.376
  0.000   0.000   0.000   9.064   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.065   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
  2.047   0.000   0.000   0.000   0.000   0.067   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.132   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  -0.002   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   0.019   0.000   0.000   0.000   0.000   0.000   0.000
  0.067   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   0.094   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.225   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   0.094   0.000   0.000   0.000   0.225   0.000   0.000  -0.074
  0.000   0.000   0.000   0.000   0.019   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   1.392  -0.311   0.000   0.000   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.311   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   0.225   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   0.954   0.000   0.000
  0.000   0.133   0.000   0.000   0.000   0.000   0.225   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
 -0.065   0.000   0.000   0.000   0.000  -0.074   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.288   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  -0.003   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   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.003   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  -0.005   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   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   0.003   0.000   0.000   0.006   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   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.003   0.000   0.000   0.000   0.000   0.006   0.000   0.000   0.007   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   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000
 -0.003   0.000   0.000   0.000   0.000  -0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.010   0.000   0.000
  0.000   0.000   0.000   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   0.000   0.000   0.000   0.000   0.000   0.000   0.000   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  -0.002   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


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -36.699376 eV

  energy  without entropy=      -36.649274  energy(sigma->0) =      -36.682675
 
    CHARGE:  cpu time    0.19: real time    0.13
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.79: real time    0.79
    STRESS:  cpu time    3.33: real time    1.04
    FORCOR:  cpu time    0.51: real time    0.51
    FORHAR:  cpu time    0.07: real time    0.08
    MIXING:  cpu time    0.02: real time    0.01

  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   -1333.77394 -1333.77394 -1333.77394     0.00000     0.00000     0.00000
  Hartree   778.88406   778.88406   778.88406     0.00000     0.00000     0.00000
  E(xc)    -317.29728  -317.29728  -317.29728     0.00000     0.00000     0.00000
  Local     204.76806   204.76806   204.76806     0.00000     0.00000     0.00000
  n-local   144.63922   144.63922   144.63955    -2.87677    -2.87678    -2.87678
  augment  -136.91837  -136.91837  -136.91836     0.00000    -0.00001    -0.00002
  Kinetic   420.89453   420.89453   420.89446   -12.67975   -12.67976   -12.67976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22943    -0.22943    -0.22943     0.00000     0.00000     0.00000
  in kB      -2.06360    -2.06360    -2.06360     0.00000     0.00000     0.00000
  external pressure =       -2.06 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
 -----------------------------------------------------------------------------------------------
   0.947E-12 -.364E-11 -.453E-11   -.453E-13 0.355E-14 0.453E-13   -.139E-16 0.278E-16 -.104E-16   -.461E-12 -.108E-11 0.697E-12
   0.362E-13 0.926E-12 0.527E-12   0.131E-12 -.533E-13 0.115E-13   -.694E-17 0.763E-16 0.278E-16   -.634E-12 0.637E-12 -.143E-12
   0.923E-12 0.639E-13 -.519E-11   -.595E-13 0.684E-13 -.169E-13   -.278E-16 0.173E-16 -.347E-16   -.170E-12 -.106E-11 0.544E-12
   0.123E-13 -.124E-13 -.147E-13   0.158E-13 0.577E-14 0.488E-14   -.416E-16 -.416E-16 0.833E-16   0.105E-12 0.194E-12 -.746E-13
   0.457E+02 0.457E+02 0.457E+02   -.449E+02 -.449E+02 -.449E+02   -.799E+00 -.799E+00 -.799E+00   -.325E-01 -.325E-01 -.326E-01
   -.457E+02 -.457E+02 0.457E+02   0.449E+02 0.449E+02 -.449E+02   0.799E+00 0.799E+00 -.799E+00   0.325E-01 0.325E-01 -.326E-01
   0.457E+02 -.457E+02 -.457E+02   -.449E+02 0.449E+02 0.449E+02   -.799E+00 0.799E+00 0.799E+00   -.325E-01 0.325E-01 0.326E-01
   -.457E+02 0.457E+02 -.457E+02   0.449E+02 -.449E+02 0.449E+02   0.799E+00 -.799E+00 0.799E+00   0.325E-01 -.325E-01 0.326E-01
 -----------------------------------------------------------------------------------------------
   0.511E-06 0.511E-06 -.295E-06   -.142E-13 0.568E-13 -.426E-13   -.111E-15 -.111E-15 0.000E+00   -.122E-11 -.140E-11 0.129E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81330      2.81330      0.00000         0.000000      0.000000      0.000000
      0.00000      2.81330      2.81330         0.000000      0.000000      0.000000
      2.81330      0.00000      2.81330         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.43500      1.43500      1.43500         0.006563      0.006563      0.006563
      4.19160      4.19160      1.43500        -0.006563     -0.006563      0.006563
      1.43500      4.19160      4.19160         0.006563     -0.006563     -0.006563
      4.19160      1.43500      4.19160        -0.006563      0.006563     -0.006563
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000000
 d Force = 0.1060949E-01[ 0.932E-03, 0.203E-01]  d Energy = 0.1055139E-01 0.581E-04
 d Force =-0.6315540E+01[-0.637E+01,-0.626E+01]  d Ewald  =-0.6316153E+01 0.613E-03


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


    POTLOK:  cpu time    0.70: real time    0.64


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


  FORCES: max atom, RMS     0.011368    0.008038
  FORCE total and by dimension    0.022735    0.006563


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   24.90: real time    9.77
    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):      144.600
                            User time (sec):      142.777
                          System time (sec):        1.823
                         Elapsed time (sec):       51.513
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        59039
                          Major page faults:            0
                 Voluntary context switches:          521
