 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:23:03
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
 POTCAR:   PAW_PBE As 06Sep2000                   
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
   VRHFIN =Ga: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =  2149.0616 eV,  157.9516 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ga_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   69.723; ZVAL   =   13.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  282.697; ENMIN  =  212.022 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  490.690                                                            
   DEXC   =    -.001                                                            
   RMAX   =    2.742    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.413    radius for radial grids                                 
   QCUT   =   -4.558; QGAM   =    9.117    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2  -.400     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     1   .000     23  2.300                                                     
     3  -.100      7  2.300                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_PBE As 06Sep2000                   
   VRHFIN =As: s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   170.0753 eV,   12.5002 Ry                                         
                                                                                
   TITEL  = PAW_PBE As 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.900    partial core radius                                     
   POMASS =   74.922; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    2.100    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  208.680; ENMIN  =  156.510 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  462.758                                                            
   DEXC   =    -.108                                                            
   RMAX   =    3.192    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.140    radius for radial grids                                 
   QCUT   =   -3.916; QGAM   =    7.833    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  2.100                                                     
     0   .000     23  2.100                                                     
     1   .000     23  2.100                                                     
     1   .000     23  2.100                                                     
     2   .000     23  2.100                                                     
     3  -.100      7  2.100                                                     
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 
 PAW_PBE Ga_d 06Sep2000                 :
 energy of atom  1       EATOM=-2149.0616
 kinetic energy error for atom=    0.0253 (will be added to EATOM!!)
 PAW_PBE As 06Sep2000                   :
 energy of atom  2       EATOM= -170.0753
 kinetic energy error for atom=    0.0022 (will be added to EATOM!!)
 
 
 POSCAR: Ga3 As5                                 
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


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

Analysis of symmetry for initial positions (statically):

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


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


The static configuration has the point symmetry T_d .

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

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


The dynamic configuration has the point symmetry T_d .

Analysis of magnetic symmetry:

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


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

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


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     41
   number of dos      NEDOS =    301   number of ions     NIONS =      8
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3410
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               3   5
 NGX,Y,Z   is equivalent  to a cutoff of   7.09,  7.09,  7.09 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  14.18, 14.18, 14.18 a.u.


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

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

 Electronic Relaxation 1
   ENCUT  =  313.0 eV  23.00 Ry    4.80 a.u.   8.12  8.12  8.12*2*pi/ulx,y,z
   ENINI  =  313.0     initial cutoff
   ENAUG  =  490.7 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

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

  Mass of Ions in am
   POMASS =  69.72 74.92
  Ionic Valenz
   ZVAL   =  13.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =      62.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.61E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      22.27       150.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.151576  2.176163 18.043064  1.326128
  Thomas-Fermi vector in A             =   2.288233
 
 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  48453. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      931. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      248. kBytes
   wavefun   :     3092. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   4913 points

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


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


 Maximum index for augmentation-charges         3119 (set IRDMAX)


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


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

    FEWALD:  cpu time    0.02: real time    0.00
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.65: real time    0.50
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.76: real time    1.46
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.56: real time    2.10

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.4102489E+03  (-0.2043121E+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 =         0.00804389
  eigenvalues    EBANDS =        39.00340582
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       410.24885804 eV

  energy without entropy =      410.24081415  energy(sigma->0) =      410.24617675


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




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


     EDDAV:  cpu time    4.91: real time    1.23
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.91: real time    1.23

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.3829578E+03  (-0.3680584E+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 =         0.03067123
  eigenvalues    EBANDS =      -343.97703671
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =        27.29104285 eV

  energy without entropy =       27.26037162  energy(sigma->0) =       27.28081910


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




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


     EDDAV:  cpu time    5.78: real time    1.47
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    1.47

 eigenvalue-minimisations  :   207
 total energy-change (2. order) :-0.6311056E+02  (-0.6174627E+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 =         0.02346465
  eigenvalues    EBANDS =      -407.08038964
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -35.81951666 eV

  energy without entropy =      -35.84298131  energy(sigma->0) =      -35.82733821


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




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


     EDDAV:  cpu time    5.64: real time    1.43
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.64: real time    1.43

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2883810E+01  (-0.2875489E+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 =         0.01995989
  eigenvalues    EBANDS =      -409.96069493
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -38.70332671 eV

  energy without entropy =      -38.72328660  energy(sigma->0) =      -38.70998001


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




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


     EDDAV:  cpu time    5.66: real time    1.43
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.90: real time    1.57

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.5259656E-01  (-0.5258025E-01)
 number of electron   61.9999020 magnetization    0.8716141
 augmentation part    21.4049665 magnetization    0.9564795

 Broyden mixing:
  rms(total) = 0.13314E+01    rms(broyden)= 0.13229E+01
  rms(prec ) = 0.15577E+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 =         0.01989772
  eigenvalues    EBANDS =      -410.01322932
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -38.75592327 eV

  energy without entropy =      -38.77582099  energy(sigma->0) =      -38.76255584


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




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


    POTLOK:  cpu time    0.50: real time    0.50
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time    6.52: real time    1.67
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    7.41: real time    2.44

 eigenvalue-minimisations  :   239
 total energy-change (2. order) :-0.1275510E+01  (-0.1412364E+00)
 number of electron   61.9999018 magnetization    0.3000197
 augmentation part    21.4413769 magnetization    0.1742270

 Broyden mixing:
  rms(total) = 0.50506E+00    rms(broyden)= 0.50506E+00
  rms(prec ) = 0.65405E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  0.7565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2321.31657212
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.00402111
  PAW double counting   =      4654.39261742    -5604.52178257
  entropy T*S    EENTRO =         0.02458627
  eigenvalues    EBANDS =      -413.40479927
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.03143293 eV

  energy without entropy =      -40.05601920  energy(sigma->0) =      -40.03962835


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.05: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.93: real time    2.32

 eigenvalue-minimisations  :   215
 total energy-change (2. order) :-0.1776421E+00  (-0.4611163E-01)
 number of electron   61.9999018 magnetization   -0.1095879
 augmentation part    21.4519069 magnetization   -0.1195110

 Broyden mixing:
  rms(total) = 0.20595E+00    rms(broyden)= 0.20595E+00
  rms(prec ) = 0.33643E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9560
  0.7174  1.1946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2321.38034441
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.02811193
  PAW double counting   =      4688.25612311    -5640.68573690
  entropy T*S    EENTRO =         0.02324216
  eigenvalues    EBANDS =      -411.24096715
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.20907504 eV

  energy without entropy =      -40.23231720  energy(sigma->0) =      -40.21682242


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.05: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.97: real time    2.34

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.2451459E-01  (-0.9443989E-02)
 number of electron   61.9999019 magnetization   -0.0655809
 augmentation part    21.4622613 magnetization   -0.0593802

 Broyden mixing:
  rms(total) = 0.83799E-01    rms(broyden)= 0.83799E-01
  rms(prec ) = 0.13711E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1616
  1.8819  0.9047  0.6984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2322.18540841
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.27834934
  PAW double counting   =      4729.12133376    -5684.44678422
  entropy T*S    EENTRO =         0.02320397
  eigenvalues    EBANDS =      -407.76575111
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.18456044 eV

  energy without entropy =      -40.20776442  energy(sigma->0) =      -40.19229510


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




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


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.32: real time    1.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.27: real time    2.12

 eigenvalue-minimisations  :   183
 total energy-change (2. order) :-0.3139423E-02  (-0.2404163E-02)
 number of electron   61.9999019 magnetization   -0.0166721
 augmentation part    21.4650055 magnetization   -0.0068822

 Broyden mixing:
  rms(total) = 0.28910E-01    rms(broyden)= 0.28909E-01
  rms(prec ) = 0.37667E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2367
  2.4172  1.0779  0.7854  0.6664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2323.16582202
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.44872161
  PAW double counting   =      4752.58285060    -5709.62456227
  entropy T*S    EENTRO =         0.02320342
  eigenvalues    EBANDS =      -405.24258743
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.18769987 eV

  energy without entropy =      -40.21090329  energy(sigma->0) =      -40.19543434


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




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


    POTLOK:  cpu time    0.58: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.01: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    6.99: real time    2.31

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.6894970E-03  (-0.2696750E-03)
 number of electron   61.9999019 magnetization   -0.0011787
 augmentation part    21.4651420 magnetization    0.0064529

 Broyden mixing:
  rms(total) = 0.98351E-02    rms(broyden)= 0.98350E-02
  rms(prec ) = 0.15515E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2112
  2.5347  1.2220  0.6424  0.7477  0.9092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2323.45101696
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.47951738
  PAW double counting   =      4755.11203901    -5712.29398168
  entropy T*S    EENTRO =         0.02319719
  eigenvalues    EBANDS =      -404.84864054
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.18838936 eV

  energy without entropy =      -40.21158656  energy(sigma->0) =      -40.19612176


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    4.83: real time    1.22
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    5.82: real time    2.00

 eigenvalue-minimisations  :   159
 total energy-change (2. order) :-0.4170791E-03  (-0.5350920E-04)
 number of electron   61.9999019 magnetization    0.0018024
 augmentation part    21.4651848 magnetization    0.0029919

 Broyden mixing:
  rms(total) = 0.44108E-02    rms(broyden)= 0.44108E-02
  rms(prec ) = 0.73100E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2805
  2.5555  1.7687  1.0925  0.8891  0.7409  0.6366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2323.62348009
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.49082636
  PAW double counting   =      4754.60644500    -5711.71373010
  entropy T*S    EENTRO =         0.02319203
  eigenvalues    EBANDS =      -404.76255586
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.18880644 eV

  energy without entropy =      -40.21199847  energy(sigma->0) =      -40.19653712


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




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


    POTLOK:  cpu time    0.58: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.01: real time    1.27
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.04: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    6.01: real time    2.05

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1909422E-03  (-0.2191760E-04)
 number of electron   61.9999019 magnetization    0.0018769
 augmentation part    21.4653483 magnetization    0.0004342

 Broyden mixing:
  rms(total) = 0.17329E-02    rms(broyden)= 0.17328E-02
  rms(prec ) = 0.30431E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3195
  2.6182  2.3789  1.1625  0.6306  0.9398  0.7452  0.7616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2323.74442460
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.49838503
  PAW double counting   =      4753.68724252    -5710.72871025
  entropy T*S    EENTRO =         0.02319202
  eigenvalues    EBANDS =      -404.71517833
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.18899738 eV

  energy without entropy =      -40.21218940  energy(sigma->0) =      -40.19672806


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    3.61: real time    0.91
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.34: real time    1.55

 eigenvalue-minimisations  :   102
 total energy-change (2. order) :-0.3344645E-04  (-0.3850477E-05)
 number of electron   61.9999019 magnetization    0.0018769
 augmentation part    21.4653483 magnetization    0.0004342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4016.25824363
  -1/2 Hartree   DENC   =     -2323.80213513
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.50233280
  PAW double counting   =      4753.27041320    -5710.30773718
  entropy T*S    EENTRO =         0.02319173
  eigenvalues    EBANDS =      -404.66559247
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.18903083 eV

  energy without entropy =      -40.21222256  energy(sigma->0) =      -40.19676141


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.6289       2 -29.6289       3 -29.6289       4 -52.5499       5 -51.1138
       6 -51.1138       7 -51.1138       8 -51.1138
 
 
 
 E-fermi :   2.8010     XC(G=0):  -9.3462     alpha+bet : -9.1293
   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     -11.1813      1.00000
      2     -11.1420      1.00000
      3     -11.1420      1.00000
      4     -11.0874      1.00000
      5     -11.0479      1.00000
      6     -11.0479      1.00000
      7     -11.0392      1.00000
      8     -11.0275      1.00000
      9     -11.0275      1.00000
     10     -11.0218      1.00000
     11     -11.0043      1.00000
     12     -11.0043      1.00000
     13     -10.9736      1.00000
     14     -10.9736      1.00000
     15     -10.9604      1.00000
     16      -9.8509      1.00000
     17      -7.9053      1.00000
     18      -7.3566      1.00000
     19      -7.3566      1.00000
     20      -5.3471      1.00000
     21      -2.7379      1.00000
     22      -2.7379      1.00000
     23      -1.4346      1.00000
     24      -0.3001      1.00000
     25      -0.1478      1.00000
     26      -0.1478      1.00000
     27       0.8854      1.00000
     28       0.8854      1.00000
     29       1.6400      1.00000
     30       2.6327      0.99999
     31       2.6327      0.99999
     32       3.6205      0.00000
     33       5.4961      0.00000
     34       5.4961      0.00000
     35       5.6394      0.00000
     36       6.6122      0.00000
     37       7.3368      0.00000
     38       7.3368      0.00000
     39       8.4396      0.00000
     40       8.4396      0.00000
     41       8.8583      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.1820      1.00000
      2     -11.1427      1.00000
      3     -11.1427      1.00000
      4     -11.0881      1.00000
      5     -11.0486      1.00000
      6     -11.0486      1.00000
      7     -11.0399      1.00000
      8     -11.0282      1.00000
      9     -11.0282      1.00000
     10     -11.0225      1.00000
     11     -11.0050      1.00000
     12     -11.0050      1.00000
     13     -10.9743      1.00000
     14     -10.9743      1.00000
     15     -10.9611      1.00000
     16      -9.8510      1.00000
     17      -7.9053      1.00000
     18      -7.3566      1.00000
     19      -7.3566      1.00000
     20      -5.3471      1.00000
     21      -2.7380      1.00000
     22      -2.7380      1.00000
     23      -1.4347      1.00000
     24      -0.3001      1.00000
     25      -0.1479      1.00000
     26      -0.1479      1.00000
     27       0.8853      1.00000
     28       0.8853      1.00000
     29       1.6401      1.00000
     30       2.6327      1.00001
     31       2.6327      1.00001
     32       3.6205      0.00000
     33       5.4961      0.00000
     34       5.4961      0.00000
     35       5.6395      0.00000
     36       6.6120      0.00000
     37       7.3368      0.00000
     38       7.3368      0.00000
     39       8.4397      0.00000
     40       8.4397      0.00000
     41       8.8585      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.900   0.000   0.000   0.000   0.000   8.972   0.000   0.000
  0.000 -14.920   0.000   0.000   0.000   0.000   8.990   0.000
  0.000   0.000 -14.927   0.000   0.000   0.000   0.000   8.997
  0.000   0.000   0.000 -14.920   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.898   0.000   0.000   0.000
  8.972   0.000   0.000   0.000   0.000  -3.297   0.000   0.000
  0.000   8.990   0.000   0.000   0.000   0.000  -3.312   0.000
  0.000   0.000   8.997   0.000   0.000   0.000   0.000  -3.319
  0.000   0.000   0.000   8.990   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   8.971   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-14.901   0.000   0.000   0.000   0.000   8.973   0.000   0.000
  0.000 -14.921   0.000   0.000   0.000   0.000   8.991   0.000
  0.000   0.000 -14.928   0.000   0.000   0.000   0.000   8.997
  0.000   0.000   0.000 -14.921   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.899   0.000   0.000   0.000
  8.973   0.000   0.000   0.000   0.000  -3.298   0.000   0.000
  0.000   8.991   0.000   0.000   0.000   0.000  -3.313   0.000
  0.000   0.000   8.997   0.000   0.000   0.000   0.000  -3.319
  0.000   0.000   0.000   8.991   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   8.972   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  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
  2.042   0.000   0.000   0.000   0.000   0.063   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.140   0.000   0.000
  0.000   2.043   0.000   0.000   0.000   0.000   0.063   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.126   0.000
  0.000   0.000   2.008   0.000   0.000   0.000   0.000   0.013   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.043   0.000   0.000   0.000   0.000   0.063   0.000   0.000   0.000   0.126   0.000   0.000  -0.063
  0.000   0.000   0.000   0.000   2.007   0.000   0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.000   0.000
  0.063   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.241   0.000   0.000
  0.000   0.063   0.000   0.000   0.000   0.000   0.085   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.214   0.000
  0.000   0.000   0.013   0.000   0.000   0.000   0.000   0.013   0.000   0.000  -0.006  -0.004   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.063   0.000   0.000   0.000   0.000   0.085   0.000   0.000   0.000   0.214   0.000   0.000  -0.071
  0.000   0.000   0.000   0.000   0.016   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   0.000   0.000   0.000   0.000   0.000  -0.006   0.000   0.000   1.360  -0.312   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.004   0.000   0.000  -0.312   0.134   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   0.872   0.000   0.000  -0.270
  0.140   0.000   0.000   0.000   0.000   0.241   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.862   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   0.872   0.000
  0.000   0.000   0.000  -0.063   0.000   0.000   0.000   0.000  -0.071   0.000   0.000   0.000  -0.270   0.000   0.000   0.100
 -0.066   0.000   0.000   0.000   0.000  -0.075   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.262   0.000   0.000
  0.000  -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  -0.270   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  =       -40.189031 eV

  energy  without entropy=      -40.212223  energy(sigma->0) =      -40.196761
 
    CHARGE:  cpu time    0.20: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.79: real time    0.79
    STRESS:  cpu time    3.64: real time    1.12
    FORCOR:  cpu time    0.51: real time    0.51
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.04: real time    0.02

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   238.57421   238.57421   238.57421
  Ewald   -1338.75458 -1338.75458 -1338.75458     0.00000     0.00000     0.00000
  Hartree   774.61653   774.61653   774.61653     0.00000     0.00000     0.00000
  E(xc)    -314.13788  -314.13788  -314.13788     0.00000     0.00000     0.00000
  Local     216.19690   216.19690   216.19690     0.00000     0.00000     0.00000
  n-local   139.12911   139.12910   139.12906    -4.17781    -4.17779    -4.17778
  augment  -137.52850  -137.52850  -137.52849     0.00002     0.00000     0.00002
  Kinetic   411.39987   411.39989   411.39990   -11.72480   -11.72481   -11.72482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.50435   -10.50435   -10.50435     0.00000     0.00000     0.00000
  in kB     -94.48039   -94.48039   -94.48039     0.00000     0.00000     0.00000
  external pressure =      -94.48 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
 -----------------------------------------------------------------------------------------------
   0.974E-12 -.363E-11 -.460E-11   0.311E-13 0.115E-13 -.169E-13   0.278E-16 0.416E-16 0.694E-17   -.274E-12 -.190E-12 0.379E-12
   0.397E-13 0.917E-12 0.517E-12   0.258E-13 0.115E-13 0.169E-13   0.208E-16 0.208E-16 0.208E-16   -.106E-12 -.190E-12 0.245E-12
   0.938E-12 0.555E-13 -.510E-11   0.311E-13 0.169E-13 0.169E-13   -.694E-17 -.278E-16 0.208E-16   -.307E-12 -.191E-12 0.218E-12
   -.552E-13 -.180E-13 -.168E-13   0.600E-14 0.111E-14 -.466E-14   -.139E-16 -.833E-16 0.139E-16   0.172E-14 -.141E-13 0.288E-13
   0.448E+02 0.448E+02 0.448E+02   -.429E+02 -.429E+02 -.429E+02   -.165E+01 -.165E+01 -.165E+01   0.121E-02 0.121E-02 0.120E-02
   -.448E+02 -.448E+02 0.448E+02   0.429E+02 0.429E+02 -.429E+02   0.165E+01 0.165E+01 -.165E+01   -.121E-02 -.121E-02 0.120E-02
   0.448E+02 -.448E+02 -.448E+02   -.429E+02 0.429E+02 0.429E+02   -.165E+01 0.165E+01 0.165E+01   0.121E-02 -.121E-02 -.120E-02
   -.448E+02 0.448E+02 -.448E+02   0.429E+02 -.429E+02 0.429E+02   0.165E+01 -.165E+01 0.165E+01   -.121E-02 0.121E-02 -.120E-02
 -----------------------------------------------------------------------------------------------
   0.125E-11 -.279E-11 -.942E-11   0.711E-14 -.284E-13 0.142E-13   0.222E-15 0.222E-15 0.222E-15   -.700E-12 -.644E-12 0.837E-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         0.202963      0.202963      0.202963
      4.21995      4.21995      1.40665        -0.202963     -0.202963      0.202963
      1.40665      4.21995      4.21995         0.202963     -0.202963     -0.202963
      4.21995      1.40665      4.21995        -0.202963      0.202963     -0.202963
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.71: real time    0.64


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


  FORCES: max atom, RMS     0.351542    0.248578
  FORCE total and by dimension    0.703084    0.202963


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


    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   86.25: real time   28.58
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.66: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.55: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.67: real time    2.18

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1354388E-01  (-0.4572783E-01)
 number of electron   61.9999019 magnetization   -0.0000044
 augmentation part    21.4641830 magnetization   -0.0000635

 Broyden mixing:
  rms(total) = 0.13671E-01    rms(broyden)= 0.13667E-01
  rms(prec ) = 0.24521E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4011.17385503
  -1/2 Hartree   DENC   =     -2328.71533416
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.50316085
  PAW double counting   =      4753.10219003    -5710.14314585
  entropy T*S    EENTRO =         0.02319174
  eigenvalues    EBANDS =      -404.84748870
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.20254127 eV

  energy without entropy =      -40.22573300  energy(sigma->0) =      -40.21027185


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




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


    POTLOK:  cpu time    0.50: real time    0.50
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.44: real time    1.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    7.38: real time    2.43

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.3321240E-02  (-0.3637151E-02)
 number of electron   61.9999019 magnetization   -0.0000833
 augmentation part    21.4614442 magnetization    0.0000333

 Broyden mixing:
  rms(total) = 0.76312E-02    rms(broyden)= 0.76304E-02
  rms(prec ) = 0.15413E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9501
  0.9501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4011.17385503
  -1/2 Hartree   DENC   =     -2328.74350208
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.49797115
  PAW double counting   =      4754.89354430    -5711.98544963
  entropy T*S    EENTRO =         0.02319173
  eigenvalues    EBANDS =      -404.76650281
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.20586251 eV

  energy without entropy =      -40.22905423  energy(sigma->0) =      -40.21359308


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.72: real time    1.47
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.36: real time    2.11

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.7717638E-04  (-0.5216850E-04)
 number of electron   61.9999019 magnetization   -0.0000833
 augmentation part    21.4614442 magnetization    0.0000333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4011.17385503
  -1/2 Hartree   DENC   =     -2328.83438997
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.49769507
  PAW double counting   =      4755.76004515    -5712.88802433
  entropy T*S    EENTRO =         0.02319173
  eigenvalues    EBANDS =      -404.63918781
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.20578533 eV

  energy without entropy =      -40.22897706  energy(sigma->0) =      -40.21351591


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.6310       2 -29.6310       3 -29.6310       4 -52.5194       5 -51.1185
       6 -51.1185       7 -51.1185       8 -51.1185
 
 
 
 E-fermi :   2.7830     XC(G=0):  -9.3461     alpha+bet : -9.1293
   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     -11.1853      1.00000
      2     -11.1493      1.00000
      3     -11.1493      1.00000
      4     -11.0924      1.00000
      5     -11.0532      1.00000
      6     -11.0532      1.00000
      7     -11.0444      1.00000
      8     -11.0320      1.00000
      9     -11.0320      1.00000
     10     -11.0252      1.00000
     11     -11.0075      1.00000
     12     -11.0075      1.00000
     13     -10.9777      1.00000
     14     -10.9777      1.00000
     15     -10.9645      1.00000
     16      -9.7649      1.00000
     17      -7.9114      1.00000
     18      -7.3489      1.00000
     19      -7.3489      1.00000
     20      -5.3776      1.00000
     21      -2.7438      1.00000
     22      -2.7438      1.00000
     23      -1.3815      1.00000
     24      -0.3319      1.00000
     25      -0.1220      1.00000
     26      -0.1220      1.00000
     27       0.8844      1.00000
     28       0.8844      1.00000
     29       1.6297      1.00000
     30       2.6146      1.00001
     31       2.6146      1.00001
     32       3.6026      0.00000
     33       5.5152      0.00000
     34       5.5152      0.00000
     35       5.5926      0.00000
     36       6.5809      0.00000
     37       7.3145      0.00000
     38       7.3145      0.00000
     39       8.4555      0.00000
     40       8.4555      0.00000
     41       8.8991      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.1852      1.00000
      2     -11.1492      1.00000
      3     -11.1492      1.00000
      4     -11.0923      1.00000
      5     -11.0532      1.00000
      6     -11.0532      1.00000
      7     -11.0444      1.00000
      8     -11.0319      1.00000
      9     -11.0319      1.00000
     10     -11.0252      1.00000
     11     -11.0075      1.00000
     12     -11.0075      1.00000
     13     -10.9777      1.00000
     14     -10.9777      1.00000
     15     -10.9644      1.00000
     16      -9.7649      1.00000
     17      -7.9114      1.00000
     18      -7.3489      1.00000
     19      -7.3489      1.00000
     20      -5.3776      1.00000
     21      -2.7438      1.00000
     22      -2.7438      1.00000
     23      -1.3814      1.00000
     24      -0.3319      1.00000
     25      -0.1220      1.00000
     26      -0.1220      1.00000
     27       0.8844      1.00000
     28       0.8844      1.00000
     29       1.6297      1.00000
     30       2.6146      0.99999
     31       2.6146      0.99999
     32       3.6026      0.00000
     33       5.5152      0.00000
     34       5.5152      0.00000
     35       5.5926      0.00000
     36       6.5809      0.00000
     37       7.3145      0.00000
     38       7.3145      0.00000
     39       8.4556      0.00000
     40       8.4556      0.00000
     41       8.8991      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.903   0.000   0.000   0.000   0.000   8.975   0.000   0.000
  0.000 -14.922   0.000   0.000   0.000   0.000   8.992   0.000
  0.000   0.000 -14.928   0.000   0.000   0.000   0.000   8.998
  0.000   0.000   0.000 -14.922   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.901   0.000   0.000   0.000
  8.975   0.000   0.000   0.000   0.000  -3.300   0.000   0.000
  0.000   8.992   0.000   0.000   0.000   0.000  -3.314   0.000
  0.000   0.000   8.998   0.000   0.000   0.000   0.000  -3.320
  0.000   0.000   0.000   8.992   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   8.974   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-14.903   0.000   0.000   0.000   0.000   8.975   0.000   0.000
  0.000 -14.922   0.000   0.000   0.000   0.000   8.992   0.000
  0.000   0.000 -14.928   0.000   0.000   0.000   0.000   8.998
  0.000   0.000   0.000 -14.922   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.901   0.000   0.000   0.000
  8.975   0.000   0.000   0.000   0.000  -3.300   0.000   0.000
  0.000   8.992   0.000   0.000   0.000   0.000  -3.314   0.000
  0.000   0.000   8.998   0.000   0.000   0.000   0.000  -3.320
  0.000   0.000   0.000   8.992   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   8.974   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  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
  2.042   0.000   0.000   0.000   0.000   0.062   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.141   0.000   0.000
  0.000   2.045   0.000   0.000   0.000   0.000   0.065   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.129   0.000
  0.000   0.000   2.009   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.002  -0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.045   0.000   0.000   0.000   0.000   0.065   0.000   0.000   0.000   0.129   0.000   0.000  -0.064
  0.000   0.000   0.000   0.000   2.007   0.000   0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.000   0.000
  0.062   0.000   0.000   0.000   0.000   0.085   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.241   0.000   0.000
  0.000   0.065   0.000   0.000   0.000   0.000   0.088   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.217   0.000
  0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.014   0.000   0.000  -0.003  -0.005   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.065   0.000   0.000   0.000   0.000   0.088   0.000   0.000   0.000   0.217   0.000   0.000  -0.072
  0.000   0.000   0.000   0.000   0.016   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   0.002   0.000   0.000   0.000   0.000  -0.003   0.000   0.000   1.361  -0.315   0.000   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000  -0.005   0.000   0.000  -0.315   0.135   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.129   0.000   0.000   0.000   0.000   0.217   0.000   0.000   0.000   0.877   0.000   0.000  -0.271
  0.141   0.000   0.000   0.000   0.000   0.241   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.881   0.000   0.000
  0.000   0.129   0.000   0.000   0.000   0.000   0.217   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.877   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  -0.271   0.000   0.000   0.101
 -0.066   0.000   0.000   0.000   0.000  -0.075   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.269   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  -0.271   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  =       -40.205785 eV

  energy  without entropy=      -40.228977  energy(sigma->0) =      -40.213516
 
    CHARGE:  cpu time    0.19: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.79: real time    0.79
    STRESS:  cpu time    3.64: real time    1.12
    FORCOR:  cpu time    0.51: real time    0.51
    FORHAR:  cpu time    0.07: real time    0.08
    MIXING:  cpu time    0.01: 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   -1337.05979 -1337.05979 -1337.05979     0.00000     0.00000     0.00000
  Hartree   776.30686   776.30686   776.30686     0.00000     0.00000     0.00000
  E(xc)    -314.10761  -314.10761  -314.10761     0.00000     0.00000     0.00000
  Local     212.72925   212.72925   212.72925     0.00000     0.00000     0.00000
  n-local   139.02341   139.02341   139.02316    -4.17846    -4.17863    -4.17863
  augment  -137.51364  -137.51363  -137.51360     0.00002     0.00001     0.00000
  Kinetic   411.31744   411.31744   411.31763   -11.73820   -11.73813   -11.73813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.72988   -10.72988   -10.72988     0.00000     0.00000     0.00000
  in kB     -96.50888   -96.50888   -96.50888     0.00000     0.00000     0.00000
  external pressure =      -96.51 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
 -----------------------------------------------------------------------------------------------
   0.918E-12 -.364E-11 -.461E-11   -.124E-13 -.142E-13 0.311E-13   0.000E+00 -.555E-16 -.278E-16   -.341E-12 -.505E-12 0.741E-12
   0.680E-13 0.901E-12 0.470E-12   -.124E-13 -.302E-13 -.275E-13   -.208E-16 0.278E-16 0.139E-16   -.101E-11 -.745E-15 -.147E-12
   0.932E-12 0.476E-13 -.514E-11   -.284E-13 -.266E-14 -.275E-13   0.555E-16 -.486E-16 0.000E+00   -.259E-12 -.492E-12 0.445E-12
   -.258E-13 -.259E-13 -.274E-13   0.733E-14 0.666E-14 -.311E-14   0.000E+00 0.139E-16 -.139E-16   0.177E-12 0.555E-13 -.534E-13
   0.455E+02 0.455E+02 0.455E+02   -.436E+02 -.436E+02 -.436E+02   -.172E+01 -.172E+01 -.172E+01   -.236E-01 -.236E-01 -.236E-01
   -.455E+02 -.455E+02 0.455E+02   0.436E+02 0.436E+02 -.436E+02   0.172E+01 0.172E+01 -.172E+01   0.236E-01 0.236E-01 -.236E-01
   0.455E+02 -.455E+02 -.455E+02   -.436E+02 0.436E+02 0.436E+02   -.172E+01 0.172E+01 0.172E+01   -.236E-01 0.236E-01 0.236E-01
   -.455E+02 0.455E+02 -.455E+02   0.436E+02 -.436E+02 0.436E+02   0.172E+01 -.172E+01 0.172E+01   0.236E-01 -.236E-01 0.236E-01
 -----------------------------------------------------------------------------------------------
   0.127E-06 0.127E-06 -.488E-07   0.142E-13 0.142E-13 -.426E-13   0.222E-15 0.222E-15 0.111E-14   -.145E-11 -.891E-12 0.108E-11
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81330      2.81330      0.00000         0.000000      0.000000      0.000000
      0.00000      2.81330      2.81330         0.000000      0.000000      0.000000
      2.81330      0.00000      2.81330         0.000000      0.000000      0.000000
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.41644      1.41644      1.41644         0.083418      0.083418      0.083418
      4.21016      4.21016      1.41644        -0.083418     -0.083418      0.083418
      1.41644      4.21016      4.21016         0.083418     -0.083418     -0.083418
      4.21016      1.41644      4.21016        -0.083418      0.083418     -0.083418
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.1682453E-01[ 0.980E-02, 0.238E-01]  d Energy = 0.1675450E-01 0.700E-04
 d Force =-0.5084023E+01[-0.513E+01,-0.504E+01]  d Ewald  =-0.5084389E+01 0.365E-03


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


    POTLOK:  cpu time    0.67: real time    0.64


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


  FORCES: max atom, RMS     0.144484    0.102166
  FORCE total and by dimension    0.288968    0.083418
 Steepest descent step on ions:
 trial-energy change:   -0.016755  1 .order   -0.016825   -0.023848   -0.009801
  (g-gl).g = 0.238E-01      g.g   = 0.238E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.238E-01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.69780  (harmonic =   1.69780) maximal distance =0.01662391
 next E    =   -40.209275   (d E  =  -0.02024)


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


    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   27.04: real time   10.37
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.66: real time    0.50
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.54: real time    1.40
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.66: real time    2.18

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1782101E-02  (-0.2178985E-01)
 number of electron   61.9999020 magnetization   -0.0000623
 augmentation part    21.4592981 magnetization    0.0000266

 Broyden mixing:
  rms(total) = 0.10138E-01    rms(broyden)= 0.10135E-01
  rms(prec ) = 0.17760E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4007.57741073
  -1/2 Hartree   DENC   =     -2332.27544902
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.49529949
  PAW double counting   =      4756.49845934    -5713.61096043
  entropy T*S    EENTRO =         0.02319174
  eigenvalues    EBANDS =      -404.80951485
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.20764461 eV

  energy without entropy =      -40.23083635  energy(sigma->0) =      -40.21537519


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




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


    POTLOK:  cpu time    0.50: real time    0.50
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    6.31: real time    1.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.13
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    7.27: real time    2.39

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.1523706E-02  (-0.1652316E-02)
 number of electron   61.9999020 magnetization    0.0000280
 augmentation part    21.4574339 magnetization   -0.0000245

 Broyden mixing:
  rms(total) = 0.59893E-02    rms(broyden)= 0.59888E-02
  rms(prec ) = 0.11334E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0106
  1.0106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4007.57741073
  -1/2 Hartree   DENC   =     -2332.27429885
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.49164439
  PAW double counting   =      4757.83836535    -5714.99492064
  entropy T*S    EENTRO =         0.02319173
  eigenvalues    EBANDS =      -404.76447940
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.20916831 eV

  energy without entropy =      -40.23236005  energy(sigma->0) =      -40.21689889


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.15: real time    0.15
     EDDAV:  cpu time    5.26: real time    1.33
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.91: real time    1.97

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.2381704E-04  (-0.2446611E-04)
 number of electron   61.9999020 magnetization    0.0000280
 augmentation part    21.4574339 magnetization   -0.0000245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.57420726
  Ewald energy   TEWEN  =     -4007.57741073
  -1/2 Hartree   DENC   =     -2332.32933312
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       125.49118365
  PAW double counting   =      4758.53378604    -5715.72139987
  entropy T*S    EENTRO =         0.02319174
  eigenvalues    EBANDS =      -404.67790205
  atomic energy  EATOM  =      7297.47453259
  ---------------------------------------------------
  free energy    TOTEN  =       -40.20914450 eV

  energy without entropy =      -40.23233623  energy(sigma->0) =      -40.21687508


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.6327       2 -29.6327       3 -29.6327       4 -52.5055       5 -51.1258
       6 -51.1258       7 -51.1258       8 -51.1258
 
 
 
 E-fermi :   2.7699     XC(G=0):  -9.3466     alpha+bet : -9.1293
   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     -11.1888      1.00000
      2     -11.1545      1.00000
      3     -11.1545      1.00000
      4     -11.0969      1.00000
      5     -11.0570      1.00000
      6     -11.0570      1.00000
      7     -11.0480      1.00000
      8     -11.0363      1.00000
      9     -11.0363      1.00000
     10     -11.0272      1.00000
     11     -11.0093      1.00000
     12     -11.0093      1.00000
     13     -10.9822      1.00000
     14     -10.9822      1.00000
     15     -10.9689      1.00000
     16      -9.7091      1.00000
     17      -7.9167      1.00000
     18      -7.3456      1.00000
     19      -7.3456      1.00000
     20      -5.3991      1.00000
     21      -2.7484      1.00000
     22      -2.7484      1.00000
     23      -1.3458      1.00000
     24      -0.3539      1.00000
     25      -0.1054      1.00000
     26      -0.1054      1.00000
     27       0.8839      1.00000
     28       0.8839      1.00000
     29       1.6223      1.00000
     30       2.6015      0.99999
     31       2.6015      0.99999
     32       3.5888      0.00000
     33       5.5269      0.00000
     34       5.5269      0.00000
     35       5.5603      0.00000
     36       6.5587      0.00000
     37       7.2982      0.00000
     38       7.2982      0.00000
     39       8.4664      0.00000
     40       8.4664      0.00000
     41       8.9224      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -11.1888      1.00000
      2     -11.1545      1.00000
      3     -11.1545      1.00000
      4     -11.0969      1.00000
      5     -11.0571      1.00000
      6     -11.0571      1.00000
      7     -11.0481      1.00000
      8     -11.0363      1.00000
      9     -11.0363      1.00000
     10     -11.0273      1.00000
     11     -11.0093      1.00000
     12     -11.0093      1.00000
     13     -10.9822      1.00000
     14     -10.9822      1.00000
     15     -10.9690      1.00000
     16      -9.7091      1.00000
     17      -7.9167      1.00000
     18      -7.3456      1.00000
     19      -7.3456      1.00000
     20      -5.3991      1.00000
     21      -2.7484      1.00000
     22      -2.7484      1.00000
     23      -1.3459      1.00000
     24      -0.3539      1.00000
     25      -0.1054      1.00000
     26      -0.1054      1.00000
     27       0.8839      1.00000
     28       0.8839      1.00000
     29       1.6223      1.00000
     30       2.6015      1.00001
     31       2.6015      1.00001
     32       3.5888      0.00000
     33       5.5269      0.00000
     34       5.5269      0.00000
     35       5.5603      0.00000
     36       6.5586      0.00000
     37       7.2982      0.00000
     38       7.2982      0.00000
     39       8.4664      0.00000
     40       8.4664      0.00000
     41       8.9224      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-14.907   0.000   0.000   0.000   0.000   8.979   0.000   0.000
  0.000 -14.923   0.000   0.000   0.000   0.000   8.993   0.000
  0.000   0.000 -14.929   0.000   0.000   0.000   0.000   8.998
  0.000   0.000   0.000 -14.923   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.905   0.000   0.000   0.000
  8.979   0.000   0.000   0.000   0.000  -3.303   0.000   0.000
  0.000   8.993   0.000   0.000   0.000   0.000  -3.315   0.000
  0.000   0.000   8.998   0.000   0.000   0.000   0.000  -3.321
  0.000   0.000   0.000   8.993   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   8.977   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-14.907   0.000   0.000   0.000   0.000   8.979   0.000   0.000
  0.000 -14.923   0.000   0.000   0.000   0.000   8.993   0.000
  0.000   0.000 -14.929   0.000   0.000   0.000   0.000   8.998
  0.000   0.000   0.000 -14.923   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -14.905   0.000   0.000   0.000
  8.979   0.000   0.000   0.000   0.000  -3.303   0.000   0.000
  0.000   8.993   0.000   0.000   0.000   0.000  -3.315   0.000
  0.000   0.000   8.998   0.000   0.000   0.000   0.000  -3.321
  0.000   0.000   0.000   8.993   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   8.977   0.000   0.000   0.000
  0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  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
  2.042   0.000   0.000   0.000   0.000   0.062   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.141   0.000   0.000
  0.000   2.046   0.000   0.000   0.000   0.000   0.067   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.130   0.000
  0.000   0.000   2.009   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.003  -0.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.046   0.000   0.000   0.000   0.000   0.067   0.000   0.000   0.000   0.130   0.000   0.000  -0.065
  0.000   0.000   0.000   0.000   2.007   0.000   0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.000   0.000
  0.062   0.000   0.000   0.000   0.000   0.085   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.241   0.000   0.000
  0.000   0.067   0.000   0.000   0.000   0.000   0.089   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.220   0.000
  0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.014   0.000   0.000  -0.001  -0.005   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.067   0.000   0.000   0.000   0.000   0.089   0.000   0.000   0.000   0.220   0.000   0.000  -0.073
  0.000   0.000   0.000   0.000   0.016   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   0.003   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   1.360  -0.318   0.000   0.000   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000   0.000   0.000  -0.005   0.000   0.000  -0.318   0.137   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.130   0.000   0.000   0.000   0.000   0.220   0.000   0.000   0.000   0.880   0.000   0.000  -0.273
  0.141   0.000   0.000   0.000   0.000   0.241   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.892   0.000   0.000
  0.000   0.130   0.000   0.000   0.000   0.000   0.220   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.880   0.000
  0.000   0.000   0.000  -0.065   0.000   0.000   0.000   0.000  -0.073   0.000   0.000   0.000  -0.273   0.000   0.000   0.101
 -0.067   0.000   0.000   0.000   0.000  -0.076   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.274   0.000   0.000
  0.000  -0.065   0.000   0.000   0.000   0.000  -0.073   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.273   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  =       -40.209144 eV

  energy  without entropy=      -40.232336  energy(sigma->0) =      -40.216875
 
    CHARGE:  cpu time    0.21: real time    0.14
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.79: real time    0.79
    STRESS:  cpu time    3.50: real time    1.09
    FORCOR:  cpu time    0.51: real time    0.52
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.01: 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   -1335.86097 -1335.86097 -1335.86097     0.00000     0.00000     0.00000
  Hartree   777.45372   777.45372   777.45372     0.00000     0.00000     0.00000
  E(xc)    -314.07878  -314.07878  -314.07878     0.00000     0.00000     0.00000
  Local     210.34778   210.34778   210.34778     0.00000     0.00000     0.00000
  n-local   139.04194   139.04194   139.04180    -4.18006    -4.18011    -4.18011
  augment  -137.47125  -137.47126  -137.47124    -0.00001    -0.00002     0.00000
  Kinetic   411.29094   411.29094   411.29109   -11.74817   -11.74815   -11.74815
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.70242   -10.70242   -10.70242     0.00000     0.00000     0.00000
  in kB     -96.26188   -96.26188   -96.26188     0.00000     0.00000     0.00000
  external pressure =      -96.26 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
 -----------------------------------------------------------------------------------------------
   0.917E-12 -.364E-11 -.458E-11   0.187E-13 -.320E-13 -.444E-14   0.208E-16 -.139E-16 0.694E-17   -.381E-12 -.218E-12 0.448E-12
   0.638E-13 0.935E-12 0.496E-12   0.888E-14 -.195E-13 -.107E-13   -.139E-16 0.486E-16 0.208E-16   -.105E-11 -.339E-12 0.359E-12
   0.890E-12 0.528E-13 -.515E-11   0.187E-13 0.195E-13 -.382E-13   -.694E-17 -.486E-16 0.278E-16   -.406E-12 -.161E-12 0.153E-12
   -.269E-13 -.175E-13 -.190E-13   0.666E-14 0.222E-15 0.666E-14   -.139E-16 -.694E-16 0.000E+00   0.171E-12 -.178E-13 0.581E-13
   0.459E+02 0.459E+02 0.459E+02   -.441E+02 -.441E+02 -.441E+02   -.175E+01 -.175E+01 -.175E+01   -.134E-01 -.134E-01 -.134E-01
   -.459E+02 -.459E+02 0.459E+02   0.441E+02 0.441E+02 -.441E+02   0.175E+01 0.175E+01 -.175E+01   0.134E-01 0.134E-01 -.134E-01
   0.459E+02 -.459E+02 -.459E+02   -.441E+02 0.441E+02 0.441E+02   -.175E+01 0.175E+01 0.175E+01   -.134E-01 0.134E-01 0.134E-01
   -.459E+02 0.459E+02 -.459E+02   0.441E+02 -.441E+02 0.441E+02   0.175E+01 -.175E+01 0.175E+01   0.134E-01 -.134E-01 0.134E-01
 -----------------------------------------------------------------------------------------------
   0.990E-07 0.989E-07 -.130E-06   0.000E+00 0.142E-13 -.284E-13   0.222E-15 -.222E-15 -.666E-15   -.168E-11 -.669E-12 0.967E-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
      1.42327      1.42327      1.42327         0.001350      0.001350      0.001350
      4.20333      4.20333      1.42327        -0.001350     -0.001350      0.001350
      1.42327      4.20333      4.20333         0.001350     -0.001350     -0.001350
      4.20333      1.42327      4.20333        -0.001350      0.001350     -0.001350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.3475035E-02[ 0.111E-03, 0.684E-02]  d Energy = 0.3359166E-02 0.116E-03
 d Force =-0.3596323E+01[-0.362E+01,-0.358E+01]  d Ewald  =-0.3596444E+01 0.121E-03


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


    POTLOK:  cpu time    0.67: real time    0.64


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


  FORCES: max atom, RMS     0.002338    0.001653
  FORCE total and by dimension    0.004676    0.001350


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   25.85: real time   10.00
    4ORBIT:  cpu time    0.00: real time    0.00

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

   base      :    30000. kBytes
   nonl-proj :      931. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      248. kBytes
   wavefun   :     3092. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      140.716
                            User time (sec):      138.431
                          System time (sec):        2.285
                         Elapsed time (sec):       49.985
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        56719
                          Major page faults:            0
                 Voluntary context switches:          189
