 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:22:40
 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=     42
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3410
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               3   5
 NGX,Y,Z   is equivalent  to a cutoff of   7.09,  7.09,  7.09 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  14.18, 14.18, 14.18 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
 SYSTEM =  unknown system                          
 POSCAR =  Ga3 As5                                 

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    medium, high low
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  313.0 eV  23.00 Ry    4.80 a.u.   8.12  8.12  8.12*2*pi/ulx,y,z
   ENINI  =  313.0     initial cutoff
   ENAUG  =  490.7 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    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 =      64.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.60E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.27       150.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.163828  2.199316 18.429030  1.354495
  Thomas-Fermi vector in A             =   2.300373
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency

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



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


 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           10
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


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

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.04443181  0.04443181  0.04443181       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.00000000  0.00000000  0.00000000
   0.25000000  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  48528. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      931. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      248. kBytes
   wavefun   :     3167. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   4913 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   64.0000000 magnetization    8.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3119 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    1.12: real time    0.95
    SETDIJ:  cpu time    0.29: real time    0.29
     EDDAV:  cpu time    5.70: real time    1.45
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    7.11: real time    2.69

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.4333593E+03  (-0.2116288E+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 =         0.00580582
  eigenvalues    EBANDS =        62.11604306
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       433.35925721 eV

  energy without entropy =      433.35345139  energy(sigma->0) =      433.35732194


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




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


     EDDAV:  cpu time    5.11: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.12: real time    1.28

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3972805E+03  (-0.3762891E+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 =         0.00584181
  eigenvalues    EBANDS =      -335.16447433
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =        36.07877581 eV

  energy without entropy =       36.07293400  energy(sigma->0) =       36.07682854


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




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


     EDDAV:  cpu time    5.52: real time    1.39
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.53: real time    1.40

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.6468992E+02  (-0.6317917E+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 =         0.00579793
  eigenvalues    EBANDS =      -399.85434992
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -28.61114367 eV

  energy without entropy =      -28.61694159  energy(sigma->0) =      -28.61307631


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




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


     EDDAV:  cpu time    5.71: real time    1.45
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.81: real time    1.54

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.3246960E+01  (-0.3225123E+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 =         0.00579791
  eigenvalues    EBANDS =      -403.10130979
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -31.85810355 eV

  energy without entropy =      -31.86390146  energy(sigma->0) =      -31.86003619


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




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


     EDDAV:  cpu time    5.76: real time    1.45
       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    6.01: real time    1.59

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.7805290E-01  (-0.7800181E-01)
 number of electron   63.9999021 magnetization    0.8964753
 augmentation part    21.0506249 magnetization    0.9510524

 Broyden mixing:
  rms(total) = 0.13118E+01    rms(broyden)= 0.13118E+01
  rms(prec ) = 0.15229E+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 =         0.00579791
  eigenvalues    EBANDS =      -403.17936269
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -31.93615645 eV

  energy without entropy =      -31.94195437  energy(sigma->0) =      -31.93808909


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.52: real time    1.66
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    7.40: real time    2.44

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.8754844E+00  (-0.1353871E+00)
 number of electron   63.9999020 magnetization    0.2447805
 augmentation part    21.1309247 magnetization    0.2049383

 Broyden mixing:
  rms(total) = 0.49110E+00    rms(broyden)= 0.49110E+00
  rms(prec ) = 0.63135E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  0.7573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2320.62563294
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.77784789
  PAW double counting   =      4682.49535007    -5634.25534341
  entropy T*S    EENTRO =         0.01073652
  eigenvalues    EBANDS =      -411.00509522
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.81164086 eV

  energy without entropy =      -32.82237738  energy(sigma->0) =      -32.81521970


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.60: real time    1.68
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    7.48: real time    2.46

 eigenvalue-minimisations  :   232
 total energy-change (2. order) :-0.1373579E+00  (-0.4028479E-01)
 number of electron   63.9999020 magnetization   -0.0785967
 augmentation part    21.1649869 magnetization   -0.1160683

 Broyden mixing:
  rms(total) = 0.19140E+00    rms(broyden)= 0.19140E+00
  rms(prec ) = 0.31528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9216
  0.7167  1.1264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2319.73336409
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.78288236
  PAW double counting   =      4730.73232191    -5685.10306004
  entropy T*S    EENTRO =         0.01210050
  eigenvalues    EBANDS =      -409.43037566
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.94899879 eV

  energy without entropy =      -32.96109929  energy(sigma->0) =      -32.95303229


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




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


    POTLOK:  cpu time    0.51: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.33: real time    1.35
       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    6.24: real time    2.13

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.2270009E-01  (-0.1197289E-01)
 number of electron   63.9999021 magnetization   -0.0614448
 augmentation part    21.1786428 magnetization   -0.0517986

 Broyden mixing:
  rms(total) = 0.77741E-01    rms(broyden)= 0.77741E-01
  rms(prec ) = 0.12892E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1375
  0.7004  0.9011  1.8111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2319.96566653
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       130.98588018
  PAW double counting   =      4789.79578321    -5747.74919179
  entropy T*S    EENTRO =         0.01163050
  eigenvalues    EBANDS =      -405.79523049
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.92629870 eV

  energy without entropy =      -32.93792920  energy(sigma->0) =      -32.93017553


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




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


    POTLOK:  cpu time    0.54: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.92: real time    1.50
       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    6.87: real time    2.28

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2497092E-02  (-0.2321655E-02)
 number of electron   63.9999021 magnetization   -0.0223526
 augmentation part    21.1817299 magnetization   -0.0021982

 Broyden mixing:
  rms(total) = 0.28151E-01    rms(broyden)= 0.28151E-01
  rms(prec ) = 0.38997E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2196
  2.3770  1.0269  0.8009  0.6735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2320.60641474
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.12226257
  PAW double counting   =      4822.66417149    -5782.65570687
  entropy T*S    EENTRO =         0.01167170
  eigenvalues    EBANDS =      -403.25527618
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.92879579 eV

  energy without entropy =      -32.94046749  energy(sigma->0) =      -32.93268636


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.58: 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    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.56: real time    2.19

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.1189547E-02  (-0.3359339E-03)
 number of electron   63.9999021 magnetization   -0.0001355
 augmentation part    21.1824433 magnetization    0.0060014

 Broyden mixing:
  rms(total) = 0.10387E-01    rms(broyden)= 0.10387E-01
  rms(prec ) = 0.15447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2194
  2.5538  1.2423  0.6456  0.7522  0.9032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2320.83575063
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.15479177
  PAW double counting   =      4827.83518101    -5788.06999211
  entropy T*S    EENTRO =         0.01160145
  eigenvalues    EBANDS =      -402.81631305
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.92998534 eV

  energy without entropy =      -32.94158679  energy(sigma->0) =      -32.93385249


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    5.74: 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    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    6.71: real time    2.23

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.2982853E-03  (-0.6296807E-04)
 number of electron   63.9999021 magnetization    0.0034283
 augmentation part    21.1823511 magnetization    0.0033433

 Broyden mixing:
  rms(total) = 0.44216E-02    rms(broyden)= 0.44216E-02
  rms(prec ) = 0.73917E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2573
  2.5706  1.6547  0.6376  0.7416  0.9190  1.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2320.93587214
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.16416839
  PAW double counting   =      4827.23547644    -5787.38813893
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =      -402.80800944
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.93028362 eV

  energy without entropy =      -32.94187944  energy(sigma->0) =      -32.93414890


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    4.56: real time    1.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.13
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    5.55: real time    1.93

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.1560779E-03  (-0.1981548E-04)
 number of electron   63.9999021 magnetization    0.0006108
 augmentation part    21.1825902 magnetization   -0.0001809

 Broyden mixing:
  rms(total) = 0.18919E-02    rms(broyden)= 0.18919E-02
  rms(prec ) = 0.32492E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3048
  2.5789  2.2751  1.1998  0.6320  0.7364  0.9046  0.8066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2321.00887209
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.17084429
  PAW double counting   =      4825.76904633    -5785.82757958
  entropy T*S    EENTRO =         0.01159598
  eigenvalues    EBANDS =      -402.83597085
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.93043970 eV

  energy without entropy =      -32.94203568  energy(sigma->0) =      -32.93430503


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




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


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

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3187315E-04  (-0.4471197E-05)
 number of electron   63.9999021 magnetization    0.0006108
 augmentation part    21.1825902 magnetization   -0.0001809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2321.06992209
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.17543627
  PAW double counting   =      4825.22463954    -5785.28117064
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -402.78154669
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.93047157 eV

  energy without entropy =      -32.94206739  energy(sigma->0) =      -32.93433685


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.8008       2 -29.8008       3 -29.8008       4 -51.3467       5 -50.8567
       6 -50.8567       7 -50.8567       8 -50.8567
 
 
 
 E-fermi :   3.8180     XC(G=0):  -9.6300     alpha+bet : -9.2495
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.3185      1.00000
      2     -11.2808      1.00000
      3     -11.2808      1.00000
      4     -11.2425      1.00000
      5     -11.2005      1.00000
      6     -11.2005      1.00000
      7     -11.1805      1.00000
      8     -11.1805      1.00000
      9     -11.1764      1.00000
     10     -11.1506      1.00000
     11     -11.1506      1.00000
     12     -11.1393      1.00000
     13     -11.1370      1.00000
     14     -11.1219      1.00000
     15     -11.1219      1.00000
     16      -9.5900      1.00000
     17      -7.8909      1.00000
     18      -7.3660      1.00000
     19      -7.3660      1.00000
     20      -5.2266      1.00000
     21      -2.8965      1.00000
     22      -2.8965      1.00000
     23      -1.3623      1.00000
     24      -0.4105      1.00000
     25      -0.1491      1.00000
     26      -0.1491      1.00000
     27       0.7993      1.00000
     28       0.7993      1.00000
     29       1.4562      1.00000
     30       2.5488      1.00000
     31       2.5488      1.00000
     32       3.6496      1.00007
     33       5.3490      0.00000
     34       5.3490      0.00000
     35       5.3783      0.00000
     36       6.7277      0.00000
     37       7.2598      0.00000
     38       7.2598      0.00000
     39       8.2133      0.00000
     40       8.2133      0.00000
     41       8.6802      0.00000
     42       9.4319      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.3192      1.00000
      2     -11.2815      1.00000
      3     -11.2815      1.00000
      4     -11.2432      1.00000
      5     -11.2013      1.00000
      6     -11.2013      1.00000
      7     -11.1813      1.00000
      8     -11.1813      1.00000
      9     -11.1771      1.00000
     10     -11.1514      1.00000
     11     -11.1514      1.00000
     12     -11.1401      1.00000
     13     -11.1377      1.00000
     14     -11.1227      1.00000
     15     -11.1227      1.00000
     16      -9.5900      1.00000
     17      -7.8910      1.00000
     18      -7.3661      1.00000
     19      -7.3661      1.00000
     20      -5.2266      1.00000
     21      -2.8967      1.00000
     22      -2.8967      1.00000
     23      -1.3623      1.00000
     24      -0.4106      1.00000
     25      -0.1491      1.00000
     26      -0.1491      1.00000
     27       0.7991      1.00000
     28       0.7991      1.00000
     29       1.4559      1.00000
     30       2.5486      1.00000
     31       2.5486      1.00000
     32       3.6497      0.99993
     33       5.3490      0.00000
     34       5.3490      0.00000
     35       5.3784      0.00000
     36       6.7278      0.00000
     37       7.2597      0.00000
     38       7.2597      0.00000
     39       8.2132      0.00000
     40       8.2132      0.00000
     41       8.6804      0.00000
     42       9.4281      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
-15.043   0.000   0.000   0.000   0.000   9.101   0.000   0.000
  0.000 -15.031   0.000   0.000   0.000   0.000   9.090   0.000
  0.000   0.000 -15.024   0.000   0.000   0.000   0.000   9.084
  0.000   0.000   0.000 -15.031   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.043   0.000   0.000   0.000
  9.101   0.000   0.000   0.000   0.000  -3.408   0.000   0.000
  0.000   9.090   0.000   0.000   0.000   0.000  -3.399   0.000
  0.000   0.000   9.084   0.000   0.000   0.000   0.000  -3.395
  0.000   0.000   0.000   9.090   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.101   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-15.044   0.000   0.000   0.000   0.000   9.101   0.000   0.000
  0.000 -15.032   0.000   0.000   0.000   0.000   9.091   0.000
  0.000   0.000 -15.025   0.000   0.000   0.000   0.000   9.085
  0.000   0.000   0.000 -15.032   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.044   0.000   0.000   0.000
  9.101   0.000   0.000   0.000   0.000  -3.409   0.000   0.000
  0.000   9.091   0.000   0.000   0.000   0.000  -3.399   0.000
  0.000   0.000   9.085   0.000   0.000   0.000   0.000  -3.396
  0.000   0.000   0.000   9.091   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.102   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.053   0.000   0.000   0.000   0.000   0.075   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.121   0.000   0.000
  0.000   2.049   0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.126   0.000
  0.000   0.000   2.016   0.000   0.000   0.000   0.000   0.023   0.000   0.000   0.010   0.004   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.049   0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.126   0.000   0.000  -0.062
  0.000   0.000   0.000   0.000   2.015   0.000   0.000   0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.000   0.000
  0.075   0.000   0.000   0.000   0.000   0.100   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.205   0.000   0.000
  0.000   0.068   0.000   0.000   0.000   0.000   0.088   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.214   0.000
  0.000   0.000   0.023   0.000   0.000   0.000   0.000   0.028   0.000   0.000   0.019   0.011   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.088   0.000   0.000   0.000   0.214   0.000   0.000  -0.070
  0.000   0.000   0.000   0.000   0.021   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   0.010   0.000   0.000   0.000   0.000   0.019   0.000   0.000   1.437  -0.285   0.000   0.000   0.000   0.000
  0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.011   0.000   0.000  -0.285   0.148   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   0.902   0.000   0.000  -0.276
  0.121   0.000   0.000   0.000   0.000   0.205   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.956   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   0.902   0.000
  0.000   0.000   0.000  -0.062   0.000   0.000   0.000   0.000  -0.070   0.000   0.000   0.000  -0.276   0.000   0.000   0.102
 -0.062   0.000   0.000   0.000   0.000  -0.070   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.276   0.000   0.000
  0.000  -0.062   0.000   0.000   0.000   0.000  -0.070   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.276   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -32.930472 eV

  energy  without entropy=      -32.942067  energy(sigma->0) =      -32.934337
 
    CHARGE:  cpu time    0.26: real time    0.13
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.80: real time    0.80
    STRESS:  cpu time    3.51: real time    1.10
    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   773.70597   773.70597   773.70597     0.00000     0.00000     0.00000
  E(xc)    -320.62106  -320.62106  -320.62106     0.00000     0.00000     0.00000
  Local     213.33371   213.33371   213.33371     0.00000     0.00000     0.00000
  n-local   150.06821   150.06818   150.06829    -1.33952    -1.33953    -1.33948
  augment  -136.45298  -136.45298  -136.45296     0.00001     0.00002     0.00000
  Kinetic   430.60526   430.60515   430.60519   -13.88052   -13.88045   -13.88049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.45870    10.45870    10.45870     0.00000     0.00000     0.00000
  in kB      94.06975    94.06975    94.06975     0.00000     0.00000     0.00000
  external pressure =       94.07 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
 -----------------------------------------------------------------------------------------------
   0.915E-12 -.364E-11 -.465E-11   0.311E-13 0.115E-13 -.169E-13   0.208E-16 0.000E+00 0.347E-17   -.189E-12 -.144E-12 0.361E-12
   0.879E-13 0.926E-12 0.448E-12   0.258E-13 0.115E-13 0.169E-13   -.121E-16 -.139E-16 0.555E-16   -.809E-13 -.179E-12 0.202E-12
   0.884E-12 0.850E-13 -.519E-11   0.311E-13 0.169E-13 0.169E-13   0.416E-16 0.867E-17 0.208E-16   -.196E-12 -.160E-12 0.232E-12
   -.671E-14 -.158E-13 -.472E-13   0.600E-14 0.111E-14 -.466E-14   0.167E-15 0.278E-15 -.111E-15   0.591E-14 -.922E-14 0.187E-13
   0.431E+02 0.431E+02 0.431E+02   -.429E+02 -.429E+02 -.429E+02   0.257E+00 0.257E+00 0.257E+00   0.161E-03 0.161E-03 0.155E-03
   -.431E+02 -.431E+02 0.431E+02   0.429E+02 0.429E+02 -.429E+02   -.257E+00 -.257E+00 0.257E+00   -.161E-03 -.161E-03 0.155E-03
   0.431E+02 -.431E+02 -.431E+02   -.429E+02 0.429E+02 0.429E+02   0.257E+00 -.257E+00 -.257E+00   0.161E-03 -.161E-03 -.155E-03
   -.431E+02 0.431E+02 -.431E+02   0.429E+02 -.429E+02 0.429E+02   -.257E+00 0.257E+00 -.257E+00   -.161E-03 0.161E-03 -.155E-03
 -----------------------------------------------------------------------------------------------
   0.117E-11 -.268E-11 -.963E-11   0.711E-14 -.284E-13 0.142E-13   0.111E-15 0.167E-15 -.167E-15   -.493E-12 -.560E-12 0.864E-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         0.435363      0.435363      0.435363
      4.21995      4.21995      1.40665        -0.435363     -0.435363      0.435363
      1.40665      4.21995      4.21995         0.435363     -0.435363     -0.435363
      4.21995      1.40665      4.21995        -0.435363      0.435363     -0.435363
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.77: real time    0.63


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


  FORCES: max atom, RMS     0.754072    0.533209
  FORCE total and by dimension    1.508143    0.435363


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.44: real time    0.11
     LOOP+:  cpu time   87.66: real time   29.39
   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    5.46: real time    1.38
       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    6.49: real time    2.15

 eigenvalue-minimisations  :   172
 total energy-change (2. order) :-0.6263857E-01  (-0.2165680E+00)
 number of electron   63.9999031 magnetization   -0.0001935
 augmentation part    21.1880306 magnetization   -0.0002503

 Broyden mixing:
  rms(total) = 0.28316E-01    rms(broyden)= 0.28308E-01
  rms(prec ) = 0.49453E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4005.25210148
  -1/2 Hartree   DENC   =     -2331.58469974
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.20230514
  PAW double counting   =      4825.01695516    -5785.07679265
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -403.35908037
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -32.99307828 eV

  energy without entropy =      -33.00467409  energy(sigma->0) =      -32.99694355


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.05: real time    1.54
       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    6.92: real time    2.31

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1614631E-01  (-0.1769379E-01)
 number of electron   63.9999030 magnetization   -0.0002248
 augmentation part    21.1835964 magnetization   -0.0000382

 Broyden mixing:
  rms(total) = 0.14181E-01    rms(broyden)= 0.14179E-01
  rms(prec ) = 0.27984E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9090
  0.9090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4005.25210148
  -1/2 Hartree   DENC   =     -2331.16332872
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.18625850
  PAW double counting   =      4827.43327301    -5787.48205840
  entropy T*S    EENTRO =         0.01159582
  eigenvalues    EBANDS =      -403.79160317
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.00922458 eV

  energy without entropy =      -33.02082041  energy(sigma->0) =      -33.01308986


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.15
     EDDAV:  cpu time    5.72: real time    1.45
       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    6.60: real time    2.22

 eigenvalue-minimisations  :   190
 total energy-change (2. order) : 0.1527996E-03  (-0.2568960E-03)
 number of electron   63.9999030 magnetization    0.0000471
 augmentation part    21.1829313 magnetization    0.0001163

 Broyden mixing:
  rms(total) = 0.91038E-02    rms(broyden)= 0.91037E-02
  rms(prec ) = 0.16601E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4960
  1.0251  1.9670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4005.25210148
  -1/2 Hartree   DENC   =     -2331.28268425
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.18513044
  PAW double counting   =      4828.93837489    -5789.11089590
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -403.54723114
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.00907178 eV

  energy without entropy =      -33.02066760  energy(sigma->0) =      -33.01293705


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




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


    POTLOK:  cpu time    0.51: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.12: real time    1.30
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    1.94

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.9614715E-04  (-0.5131410E-04)
 number of electron   63.9999030 magnetization    0.0000471
 augmentation part    21.1829313 magnetization    0.0001163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4005.25210148
  -1/2 Hartree   DENC   =     -2331.31492515
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.18129335
  PAW double counting   =      4830.84205465    -5791.10609118
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -403.41954148
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.00897564 eV

  energy without entropy =      -33.02057145  energy(sigma->0) =      -33.01284091


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.8303       2 -29.8303       3 -29.8303       4 -51.2792       5 -50.8547
       6 -50.8547       7 -50.8547       8 -50.8547
 
 
 
 E-fermi :   3.7983     XC(G=0):  -9.6274     alpha+bet : -9.2495
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.3511      1.00000
      2     -11.3182      1.00000
      3     -11.3182      1.00000
      4     -11.2776      1.00000
      5     -11.2349      1.00000
      6     -11.2349      1.00000
      7     -11.2150      1.00000
      8     -11.2150      1.00000
      9     -11.2109      1.00000
     10     -11.1842      1.00000
     11     -11.1842      1.00000
     12     -11.1705      1.00000
     13     -11.1697      1.00000
     14     -11.1517      1.00000
     15     -11.1517      1.00000
     16      -9.4289      1.00000
     17      -7.8864      1.00000
     18      -7.3526      1.00000
     19      -7.3526      1.00000
     20      -5.2711      1.00000
     21      -2.9165      1.00000
     22      -2.9165      1.00000
     23      -1.2566      1.00000
     24      -0.4610      1.00000
     25      -0.1076      1.00000
     26      -0.1076      1.00000
     27       0.8191      1.00000
     28       0.8191      1.00000
     29       1.4341      1.00000
     30       2.5175      1.00000
     31       2.5175      1.00000
     32       3.6300      0.99999
     33       5.2839      0.00000
     34       5.3932      0.00000
     35       5.3932      0.00000
     36       6.6697      0.00000
     37       7.2159      0.00000
     38       7.2159      0.00000
     39       8.2490      0.00000
     40       8.2490      0.00000
     41       8.7531      0.00000
     42       9.4351      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.3513      1.00000
      2     -11.3184      1.00000
      3     -11.3184      1.00000
      4     -11.2778      1.00000
      5     -11.2351      1.00000
      6     -11.2351      1.00000
      7     -11.2152      1.00000
      8     -11.2152      1.00000
      9     -11.2111      1.00000
     10     -11.1844      1.00000
     11     -11.1844      1.00000
     12     -11.1707      1.00000
     13     -11.1699      1.00000
     14     -11.1519      1.00000
     15     -11.1519      1.00000
     16      -9.4290      1.00000
     17      -7.8864      1.00000
     18      -7.3526      1.00000
     19      -7.3526      1.00000
     20      -5.2711      1.00000
     21      -2.9165      1.00000
     22      -2.9165      1.00000
     23      -1.2566      1.00000
     24      -0.4611      1.00000
     25      -0.1077      1.00000
     26      -0.1077      1.00000
     27       0.8191      1.00000
     28       0.8191      1.00000
     29       1.4341      1.00000
     30       2.5174      1.00000
     31       2.5174      1.00000
     32       3.6300      1.00001
     33       5.2838      0.00000
     34       5.3931      0.00000
     35       5.3931      0.00000
     36       6.6697      0.00000
     37       7.2159      0.00000
     38       7.2159      0.00000
     39       8.2490      0.00000
     40       8.2490      0.00000
     41       8.7530      0.00000
     42       9.4416      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
-15.071   0.000   0.000   0.000   0.000   9.127   0.000   0.000
  0.000 -15.056   0.000   0.000   0.000   0.000   9.113   0.000
  0.000   0.000 -15.048   0.000   0.000   0.000   0.000   9.106
  0.000   0.000   0.000 -15.056   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.071   0.000   0.000   0.000
  9.127   0.000   0.000   0.000   0.000  -3.433   0.000   0.000
  0.000   9.113   0.000   0.000   0.000   0.000  -3.420   0.000
  0.000   0.000   9.106   0.000   0.000   0.000   0.000  -3.415
  0.000   0.000   0.000   9.113   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.128   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-15.072   0.000   0.000   0.000   0.000   9.127   0.000   0.000
  0.000 -15.056   0.000   0.000   0.000   0.000   9.113   0.000
  0.000   0.000 -15.048   0.000   0.000   0.000   0.000   9.106
  0.000   0.000   0.000 -15.056   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.072   0.000   0.000   0.000
  9.127   0.000   0.000   0.000   0.000  -3.433   0.000   0.000
  0.000   9.113   0.000   0.000   0.000   0.000  -3.420   0.000
  0.000   0.000   9.106   0.000   0.000   0.000   0.000  -3.415
  0.000   0.000   0.000   9.113   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.128   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.053   0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.122   0.000   0.000
  0.000   2.053   0.000   0.000   0.000   0.000   0.072   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.131   0.000
  0.000   0.000   2.018   0.000   0.000   0.000   0.000   0.026   0.000   0.000   0.013   0.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.053   0.000   0.000   0.000   0.000   0.072   0.000   0.000   0.000   0.131   0.000   0.000  -0.064
  0.000   0.000   0.000   0.000   2.016   0.000   0.000   0.000   0.000   0.022   0.000   0.000   0.000   0.000   0.000   0.000
  0.074   0.000   0.000   0.000   0.000   0.098   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.206   0.000   0.000
  0.000   0.072   0.000   0.000   0.000   0.000   0.093   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.222   0.000
  0.000   0.000   0.026   0.000   0.000   0.000   0.000   0.030   0.000   0.000   0.026   0.009   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.072   0.000   0.000   0.000   0.000   0.093   0.000   0.000   0.000   0.222   0.000   0.000  -0.072
  0.000   0.000   0.000   0.000   0.022   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   0.013   0.000   0.000   0.000   0.000   0.026   0.000   0.000   1.430  -0.295   0.000   0.000   0.000   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.009   0.000   0.000  -0.295   0.151   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.131   0.000   0.000   0.000   0.000   0.222   0.000   0.000   0.000   0.913   0.000   0.000  -0.279
  0.122   0.000   0.000   0.000   0.000   0.206   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.986   0.000   0.000
  0.000   0.131   0.000   0.000   0.000   0.000   0.222   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.913   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  -0.279   0.000   0.000   0.103
 -0.063   0.000   0.000   0.000   0.000  -0.071   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.289   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  -0.279   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.008976 eV

  energy  without entropy=      -33.020571  energy(sigma->0) =      -33.012841
 
    CHARGE:  cpu time    0.20: real time    0.13
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.81: real time    0.81
    STRESS:  cpu time    3.57: real time    1.12
    FORCOR:  cpu time    0.50: real time    0.50
    FORHAR:  cpu time    0.07: real time    0.07
    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   -1335.08587 -1335.08587 -1335.08587     0.00000     0.00000     0.00000
  Hartree   777.05889   777.05889   777.05889     0.00000     0.00000     0.00000
  E(xc)    -320.58300  -320.58300  -320.58299     0.00000     0.00000     0.00000
  Local     206.09329   206.09329   206.09329     0.00000     0.00000     0.00000
  n-local   150.02979   150.02994   150.02994    -1.47583    -1.47574    -1.47574
  augment  -136.41107  -136.41108  -136.41103    -0.00001    -0.00002    -0.00002
  Kinetic   430.52182   430.52181   430.52206   -13.72572   -13.72539   -13.72565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19825    10.19825    10.19825     0.00000     0.00000     0.00000
  in kB      91.72721    91.72721    91.72721     0.00000     0.00000     0.00000
  external pressure =       91.73 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
 -----------------------------------------------------------------------------------------------
   0.878E-12 -.366E-11 -.454E-11   0.950E-13 0.462E-13 -.346E-13   0.486E-16 -.139E-16 -.347E-17   -.342E-12 -.153E-12 0.477E-12
   0.377E-13 0.915E-12 0.506E-12   -.648E-13 0.462E-13 0.382E-13   -.104E-16 0.208E-16 0.139E-16   0.662E-13 -.226E-12 0.862E-13
   0.898E-12 0.412E-13 -.517E-11   0.109E-12 -.213E-13 -.187E-13   0.139E-16 -.347E-17 0.139E-16   -.256E-12 -.106E-12 0.277E-12
   0.470E-13 -.235E-13 -.245E-13   -.195E-13 -.577E-14 -.888E-14   0.222E-15 -.167E-15 0.555E-16   0.164E-13 -.151E-13 0.377E-14
   0.444E+02 0.444E+02 0.444E+02   -.444E+02 -.444E+02 -.444E+02   0.174E+00 0.174E+00 0.174E+00   0.220E-01 0.220E-01 0.220E-01
   -.444E+02 -.444E+02 0.444E+02   0.444E+02 0.444E+02 -.444E+02   -.174E+00 -.174E+00 0.174E+00   -.220E-01 -.220E-01 0.220E-01
   0.444E+02 -.444E+02 -.444E+02   -.444E+02 0.444E+02 0.444E+02   0.174E+00 -.174E+00 -.174E+00   0.220E-01 -.220E-01 -.220E-01
   -.444E+02 0.444E+02 -.444E+02   0.444E+02 -.444E+02 0.444E+02   -.174E+00 0.174E+00 -.174E+00   -.220E-01 0.220E-01 -.220E-01
 -----------------------------------------------------------------------------------------------
   0.216E-06 0.216E-06 -.193E-06   -.711E-14 0.711E-14 -.711E-14   0.278E-15 -.139E-15 0.139E-15   -.553E-12 -.579E-12 0.890E-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
      1.42765      1.42765      1.42765         0.189504      0.189504      0.189504
      4.19895      4.19895      1.42765        -0.189504     -0.189504      0.189504
      1.42765      4.19895      4.19895         0.189504     -0.189504     -0.189504
      4.19895      1.42765      4.19895        -0.189504      0.189504     -0.189504
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.7874487E-01[ 0.478E-01, 0.110E+00]  d Energy = 0.7850406E-01 0.241E-03
 d Force =-0.1100259E+02[-0.112E+02,-0.108E+02]  d Ewald  =-0.1100614E+02 0.355E-02


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


    POTLOK:  cpu time    0.72: real time    0.64


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


  FORCES: max atom, RMS     0.328230    0.232094
  FORCE total and by dimension    0.656460    0.189504
 Steepest descent step on ions:
 trial-energy change:   -0.078504  1 .order   -0.078745   -0.109728   -0.047762
  (g-gl).g = 0.110E+00      g.g   = 0.110E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.110E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.77078  (harmonic =   1.77078) maximal distance =0.03719186
 next E    =   -33.027623   (d E  =  -0.09715)


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.43: real time    0.11
     LOOP+:  cpu time   32.44: real time   12.28
   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    5.46: real time    1.37
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.50: real time    2.16

 eigenvalue-minimisations  :   172
 total energy-change (2. order) :-0.9963489E-02  (-0.1311802E+00)
 number of electron   63.9999062 magnetization    0.0000448
 augmentation part    21.1866839 magnetization   -0.0001166

 Broyden mixing:
  rms(total) = 0.21579E-01    rms(broyden)= 0.21573E-01
  rms(prec ) = 0.38021E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52570082
  -1/2 Hartree   DENC   =     -2339.50239193
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.20227166
  PAW double counting   =      4831.27192942    -5791.54846472
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -403.97701454
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.01903527 eV

  energy without entropy =      -33.03063108  energy(sigma->0) =      -33.02290054


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




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


    POTLOK:  cpu time    0.48: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.06: real time    1.54
       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    6.93: real time    2.32

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.9223069E-02  (-0.1013769E-01)
 number of electron   63.9999061 magnetization   -0.0000632
 augmentation part    21.1842060 magnetization    0.0000080

 Broyden mixing:
  rms(total) = 0.11126E-01    rms(broyden)= 0.11124E-01
  rms(prec ) = 0.21491E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9162
  0.9162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52570082
  -1/2 Hartree   DENC   =     -2339.11421987
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.18878363
  PAW double counting   =      4833.09908459    -5793.36387970
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -404.37266183
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02825834 eV

  energy without entropy =      -33.03985416  energy(sigma->0) =      -33.03212361


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.73: real time    1.45
       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    6.61: real time    2.22

 eigenvalue-minimisations  :   190
 total energy-change (2. order) : 0.6510638E-04  (-0.1482115E-03)
 number of electron   63.9999061 magnetization    0.0000371
 augmentation part    21.1837132 magnetization    0.0000523

 Broyden mixing:
  rms(total) = 0.71711E-02    rms(broyden)= 0.71711E-02
  rms(prec ) = 0.12959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5105
  1.0225  1.9985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52570082
  -1/2 Hartree   DENC   =     -2339.18032537
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.18750906
  PAW double counting   =      4834.29764045    -5794.66212536
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -404.20552687
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02819324 eV

  energy without entropy =      -33.03978905  energy(sigma->0) =      -33.03205851


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




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


    POTLOK:  cpu time    0.51: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.12: real time    1.31
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    1.94

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4163317E-04  (-0.2980147E-04)
 number of electron   63.9999061 magnetization    0.0000371
 augmentation part    21.1837132 magnetization    0.0000523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -3996.52570082
  -1/2 Hartree   DENC   =     -2339.17804300
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       131.18413623
  PAW double counting   =      4835.90090906    -5796.34998774
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =      -404.11980099
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -33.02815160 eV

  energy without entropy =      -33.03974741  energy(sigma->0) =      -33.03201687


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.8584       2 -29.8584       3 -29.8584       4 -51.2264       5 -50.8559
       6 -50.8559       7 -50.8559       8 -50.8559
 
 
 
 E-fermi :   3.7826     XC(G=0):  -9.6260     alpha+bet : -9.2495
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.3816      1.00000
      2     -11.3518      1.00000
      3     -11.3518      1.00000
      4     -11.3095      1.00000
      5     -11.2663      1.00000
      6     -11.2663      1.00000
      7     -11.2464      1.00000
      8     -11.2464      1.00000
      9     -11.2424      1.00000
     10     -11.2152      1.00000
     11     -11.2152      1.00000
     12     -11.2015      1.00000
     13     -11.1982      1.00000
     14     -11.1794      1.00000
     15     -11.1794      1.00000
     16      -9.3201      1.00000
     17      -7.8796      1.00000
     18      -7.3464      1.00000
     19      -7.3464      1.00000
     20      -5.3034      1.00000
     21      -2.9343      1.00000
     22      -2.9343      1.00000
     23      -1.1835      1.00000
     24      -0.4934      1.00000
     25      -0.0840      1.00000
     26      -0.0840      1.00000
     27       0.8402      1.00000
     28       0.8402      1.00000
     29       1.4191      1.00000
     30       2.4947      1.00000
     31       2.4947      1.00000
     32       3.6142      0.99998
     33       5.2073      0.00000
     34       5.4256      0.00000
     35       5.4256      0.00000
     36       6.6296      0.00000
     37       7.1791      0.00000
     38       7.1791      0.00000
     39       8.2771      0.00000
     40       8.2771      0.00000
     41       8.7760      0.00000
     42       9.4449      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.3818      1.00000
      2     -11.3520      1.00000
      3     -11.3520      1.00000
      4     -11.3098      1.00000
      5     -11.2665      1.00000
      6     -11.2665      1.00000
      7     -11.2466      1.00000
      8     -11.2466      1.00000
      9     -11.2426      1.00000
     10     -11.2154      1.00000
     11     -11.2154      1.00000
     12     -11.2018      1.00000
     13     -11.1985      1.00000
     14     -11.1797      1.00000
     15     -11.1797      1.00000
     16      -9.3202      1.00000
     17      -7.8796      1.00000
     18      -7.3464      1.00000
     19      -7.3464      1.00000
     20      -5.3035      1.00000
     21      -2.9344      1.00000
     22      -2.9344      1.00000
     23      -1.1835      1.00000
     24      -0.4935      1.00000
     25      -0.0841      1.00000
     26      -0.0841      1.00000
     27       0.8402      1.00000
     28       0.8402      1.00000
     29       1.4190      1.00000
     30       2.4947      1.00000
     31       2.4947      1.00000
     32       3.6142      1.00002
     33       5.2072      0.00000
     34       5.4255      0.00000
     35       5.4255      0.00000
     36       6.6296      0.00000
     37       7.1791      0.00000
     38       7.1791      0.00000
     39       8.2770      0.00000
     40       8.2770      0.00000
     41       8.7759      0.00000
     42       9.4482      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
-15.098   0.000   0.000   0.000   0.000   9.152   0.000   0.000
  0.000 -15.080   0.000   0.000   0.000   0.000   9.135   0.000
  0.000   0.000 -15.070   0.000   0.000   0.000   0.000   9.127
  0.000   0.000   0.000 -15.080   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.098   0.000   0.000   0.000
  9.152   0.000   0.000   0.000   0.000  -3.456   0.000   0.000
  0.000   9.135   0.000   0.000   0.000   0.000  -3.440   0.000
  0.000   0.000   9.127   0.000   0.000   0.000   0.000  -3.434
  0.000   0.000   0.000   9.135   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.152   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-15.099   0.000   0.000   0.000   0.000   9.152   0.000   0.000
  0.000 -15.080   0.000   0.000   0.000   0.000   9.135   0.000
  0.000   0.000 -15.070   0.000   0.000   0.000   0.000   9.127
  0.000   0.000   0.000 -15.080   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -15.098   0.000   0.000   0.000
  9.152   0.000   0.000   0.000   0.000  -3.456   0.000   0.000
  0.000   9.135   0.000   0.000   0.000   0.000  -3.440   0.000
  0.000   0.000   9.127   0.000   0.000   0.000   0.000  -3.434
  0.000   0.000   0.000   9.135   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   9.153   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.053   0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.123   0.000   0.000
  0.000   2.056   0.000   0.000   0.000   0.000   0.076   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.135   0.000
  0.000   0.000   2.020   0.000   0.000   0.000   0.000   0.028   0.000   0.000   0.016  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.056   0.000   0.000   0.000   0.000   0.076   0.000   0.000   0.000   0.135   0.000   0.000  -0.065
  0.000   0.000   0.000   0.000   2.016   0.000   0.000   0.000   0.000   0.022   0.000   0.000   0.000   0.000   0.000   0.000
  0.074   0.000   0.000   0.000   0.000   0.097   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.207   0.000   0.000
  0.000   0.076   0.000   0.000   0.000   0.000   0.097   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.228   0.000
  0.000   0.000   0.028   0.000   0.000   0.000   0.000   0.032   0.000   0.000   0.031   0.007   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.076   0.000   0.000   0.000   0.000   0.097   0.000   0.000   0.000   0.228   0.000   0.000  -0.074
  0.000   0.000   0.000   0.000   0.022   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   0.016   0.000   0.000   0.000   0.000   0.031   0.000   0.000   1.424  -0.302   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.007   0.000   0.000  -0.302   0.153   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.135   0.000   0.000   0.000   0.000   0.228   0.000   0.000   0.000   0.921   0.000   0.000  -0.281
  0.123   0.000   0.000   0.000   0.000   0.207   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.006   0.000   0.000
  0.000   0.135   0.000   0.000   0.000   0.000   0.228   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.921   0.000
  0.000   0.000   0.000  -0.065   0.000   0.000   0.000   0.000  -0.074   0.000   0.000   0.000  -0.281   0.000   0.000   0.104
 -0.064   0.000   0.000   0.000   0.000  -0.072   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.299   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  -0.281   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -33.028152 eV

  energy  without entropy=      -33.039747  energy(sigma->0) =      -33.032017
 
    CHARGE:  cpu time    0.20: real time    0.13
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.81: real time    0.81
    STRESS:  cpu time    3.59: real time    1.12
    FORCOR:  cpu time    0.50: real time    0.50
    FORHAR:  cpu time    0.07: real time    0.07
    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   -1332.17708 -1332.17708 -1332.17708     0.00000     0.00000     0.00000
  Hartree   779.68345   779.68345   779.68345     0.00000     0.00000     0.00000
  E(xc)    -320.55529  -320.55529  -320.55529     0.00000     0.00000     0.00000
  Local     200.39895   200.39895   200.39895     0.00000     0.00000     0.00000
  n-local   150.00599   150.00606   150.00605    -1.59134    -1.59132    -1.59131
  augment  -136.35427  -136.35428  -136.35426     0.00001    -0.00001     0.00000
  Kinetic   430.48154   430.48163   430.48179   -13.58489   -13.58462   -13.58482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.05765    10.05765    10.05765     0.00000     0.00000     0.00000
  in kB      90.46257    90.46257    90.46257     0.00000     0.00000     0.00000
  external pressure =       90.46 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
 -----------------------------------------------------------------------------------------------
   0.913E-12 -.367E-11 -.457E-11   0.524E-13 0.471E-13 0.284E-13   -.555E-16 -.278E-16 -.173E-17   -.199E-12 0.223E-13 0.464E-12
   0.109E-12 0.931E-12 0.467E-12   0.711E-13 0.533E-14 -.622E-14   -.173E-17 0.139E-16 0.694E-17   -.738E-12 -.345E-12 0.170E-12
   0.936E-12 0.554E-13 -.522E-11   0.382E-13 0.142E-13 0.506E-13   0.694E-17 0.000E+00 -.278E-16   -.216E-12 0.445E-13 0.104E-12
   -.337E-13 -.309E-13 -.334E-13   0.844E-14 0.577E-14 0.844E-14   0.555E-16 0.111E-15 -.555E-16   0.711E-13 -.262E-13 0.472E-13
   0.453E+02 0.453E+02 0.453E+02   -.454E+02 -.454E+02 -.454E+02   0.111E+00 0.111E+00 0.111E+00   0.189E-01 0.189E-01 0.189E-01
   -.453E+02 -.453E+02 0.453E+02   0.454E+02 0.454E+02 -.454E+02   -.111E+00 -.111E+00 0.111E+00   -.189E-01 -.189E-01 0.189E-01
   0.453E+02 -.453E+02 -.453E+02   -.454E+02 0.454E+02 0.454E+02   0.111E+00 -.111E+00 -.111E+00   0.189E-01 -.189E-01 -.189E-01
   -.453E+02 0.453E+02 -.453E+02   0.454E+02 -.454E+02 0.454E+02   -.111E+00 0.111E+00 -.111E+00   -.189E-01 0.189E-01 -.189E-01
 -----------------------------------------------------------------------------------------------
   0.163E-05 0.163E-05 -.368E-06   -.711E-14 0.213E-13 0.426E-13   0.000E+00 0.111E-15 -.111E-15   -.110E-11 -.398E-12 0.717E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81330      2.81330      0.00000         0.000000      0.000000      0.000000
      0.00000      2.81330      2.81330         0.000000      0.000000      0.000000
      2.81330      0.00000      2.81330         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.44384      1.44384      1.44384         0.009095      0.009095      0.009095
      4.18276      4.18276      1.44384        -0.009095     -0.009095      0.009095
      1.44384      4.18276      4.18276         0.009095     -0.009095     -0.009095
      4.18276      1.44384      4.18276        -0.009095      0.009095     -0.009095
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000000
 d Force = 0.1929041E-01[ 0.177E-02, 0.368E-01]  d Energy = 0.1917597E-01 0.114E-03
 d Force =-0.8724861E+01[-0.883E+01,-0.862E+01]  d Ewald  =-0.8726401E+01 0.154E-02


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


    POTLOK:  cpu time    0.70: real time    0.64


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


  FORCES: max atom, RMS     0.015753    0.011139
  FORCE total and by dimension    0.031506    0.009095


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   31.96: real time   12.12
    4ORBIT:  cpu time    0.00: real time    0.00

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

   base      :    30000. kBytes
   nonl-proj :      931. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      248. kBytes
   wavefun   :     3167. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      153.379
                            User time (sec):      151.048
                          System time (sec):        2.331
                         Elapsed time (sec):       54.707
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        61434
                          Major page faults:            0
                 Voluntary context switches:          556
