 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:21:41
 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 As4                                 
  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-   4 2.44   5 2.44   6 2.44   7 2.44
   2  0.000  0.500  0.500-   4 2.44   5 2.44   6 2.44   7 2.44
   3  0.500  0.000  0.500-   4 2.44   5 2.44   6 2.44   7 2.44
   4  0.250  0.250  0.250-   1 2.44   2 2.44   3 2.44
   5  0.750  0.750  0.250-   1 2.44   2 2.44   3 2.44
   6  0.250  0.750  0.750-   1 2.44   2 2.44   3 2.44
   7  0.750  0.250  0.750-   1 2.44   2 2.44   3 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=     40
   number of dos      NEDOS =    301   number of ions     NIONS =      7
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   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   4
 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 As4                                 

 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 =      60.0000    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 =  0.63E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.45       171.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.139058  2.152508 17.652924  1.297453
  Thomas-Fermi vector in A             =   2.275762
 
 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
   0.25000000  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
   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  48294. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      895. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      217. kBytes
   wavefun   :     3000. 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   59.0000000 magnetization    7.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3119 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.67: real time    0.51
    SETDIJ:  cpu time    0.12: real time    0.12
     EDDAV:  cpu time    5.35: real time    1.35
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.15: real time    1.99

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4326398E+03  (-0.2018866E+04)
 number of electron   59.0000000 magnetization    7.0000000
 augmentation part    59.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =         0.00655301
  eigenvalues    EBANDS =         6.91083800
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       432.63984547 eV

  energy without entropy =      432.63329246  energy(sigma->0) =      432.63766114


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




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


     EDDAV:  cpu time    4.89: real time    1.23
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.90: real time    1.23

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3898735E+03  (-0.3725233E+03)
 number of electron   59.0000000 magnetization    7.0000000
 augmentation part    59.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =        -0.06154804
  eigenvalues    EBANDS =      -382.89460451
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =        42.76630191 eV

  energy without entropy =       42.82784995  energy(sigma->0) =       42.78681792


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




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


     EDDAV:  cpu time    5.19: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.20: real time    1.32

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.6421372E+02  (-0.6309658E+02)
 number of electron   59.0000000 magnetization    7.0000000
 augmentation part    59.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =         0.01269977
  eigenvalues    EBANDS =      -447.18257573
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -21.44742151 eV

  energy without entropy =      -21.46012127  energy(sigma->0) =      -21.45165476


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




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


     EDDAV:  cpu time    5.19: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.20: real time    1.32

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3059116E+01  (-0.3052666E+01)
 number of electron   59.0000000 magnetization    7.0000000
 augmentation part    59.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =         0.01172326
  eigenvalues    EBANDS =      -450.24071524
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.50653752 eV

  energy without entropy =      -24.51826078  energy(sigma->0) =      -24.51044528


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




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


     EDDAV:  cpu time    4.89: real time    1.23
       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    5.13: real time    1.36

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5158479E-01  (-0.5157034E-01)
 number of electron   59.9999024 magnetization    2.5605646
 augmentation part    21.8661171 magnetization    0.4656185

 Broyden mixing:
  rms(total) = 0.11969E+01    rms(broyden)= 0.11945E+01
  rms(prec ) = 0.14073E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2490.52185602
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       141.24592053
  PAW double counting   =      4537.24972380    -5510.40829286
  entropy T*S    EENTRO =         0.01171834
  eigenvalues    EBANDS =      -450.29229511
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.55812232 eV

  energy without entropy =      -24.56984065  energy(sigma->0) =      -24.56202843


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.71: real time    1.45
       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    6.57: real time    2.20

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1492593E+00  (-0.1383190E+00)
 number of electron   59.9999023 magnetization    2.1543252
 augmentation part    21.9640780 magnetization   -0.0045110

 Broyden mixing:
  rms(total) = 0.47246E+00    rms(broyden)= 0.47246E+00
  rms(prec ) = 0.59747E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7394
  0.7394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2480.74839085
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.62972164
  PAW double counting   =      4617.20060823    -5590.77307167
  entropy T*S    EENTRO =         0.01693910
  eigenvalues    EBANDS =      -462.19014704
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.70738158 eV

  energy without entropy =      -24.72432068  energy(sigma->0) =      -24.71302795


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.72: real time    1.46
       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    6.57: real time    2.21

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1027560E+00  (-0.3139598E-01)
 number of electron   59.9999024 magnetization    2.0089705
 augmentation part    21.9950471 magnetization   -0.2038668

 Broyden mixing:
  rms(total) = 0.17792E+00    rms(broyden)= 0.17792E+00
  rms(prec ) = 0.29573E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9330
  0.7123  1.1536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.78567875
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.58277478
  PAW double counting   =      4665.10451182    -5641.35837541
  entropy T*S    EENTRO =         0.03650341
  eigenvalues    EBANDS =      -461.54683246
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.81013760 eV

  energy without entropy =      -24.84664100  energy(sigma->0) =      -24.82230540


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.05: real time    1.27
       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    5.94: real time    2.03

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1782048E-01  (-0.1160975E-01)
 number of electron   59.9999024 magnetization    2.0354212
 augmentation part    22.0091897 magnetization   -0.1554849

 Broyden mixing:
  rms(total) = 0.68674E-01    rms(broyden)= 0.68673E-01
  rms(prec ) = 0.11129E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1554
  1.8974  0.8704  0.6985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.71360975
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.74466870
  PAW double counting   =      4729.87437568    -5710.22686289
  entropy T*S    EENTRO =         0.02800400
  eigenvalues    EBANDS =      -458.65585187
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.79231712 eV

  energy without entropy =      -24.82032112  energy(sigma->0) =      -24.80165179


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




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


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.25: real time    1.34
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.18: real time    2.09

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.6113264E-02  (-0.2425868E-02)
 number of electron   59.9999024 magnetization    2.0720112
 augmentation part    22.0096399 magnetization   -0.1341341

 Broyden mixing:
  rms(total) = 0.26825E-01    rms(broyden)= 0.26825E-01
  rms(prec ) = 0.39207E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2282
  2.4205  1.0386  0.7824  0.6715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.81782992
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.82386632
  PAW double counting   =      4759.90690869    -5742.29218753
  entropy T*S    EENTRO =         0.03233057
  eigenvalues    EBANDS =      -456.60847753
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.79843038 eV

  energy without entropy =      -24.83076096  energy(sigma->0) =      -24.80920724


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




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


    POTLOK:  cpu time    0.58: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.82: real time    1.23
       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    0.01
    --------------------------------------------
      LOOP:  cpu time    5.79: real time    1.98

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1397528E-02  (-0.3244231E-03)
 number of electron   59.9999024 magnetization    2.0776393
 augmentation part    22.0090860 magnetization   -0.1276332

 Broyden mixing:
  rms(total) = 0.98573E-02    rms(broyden)= 0.98573E-02
  rms(prec ) = 0.15557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2350
  2.5944  1.2727  0.9149  0.7471  0.6461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.93184232
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.85217210
  PAW double counting   =      4765.73173484    -5748.43927436
  entropy T*S    EENTRO =         0.03257566
  eigenvalues    EBANDS =      -456.20215284
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.79982791 eV

  energy without entropy =      -24.83240357  energy(sigma->0) =      -24.81068646


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.21: real time    1.32
       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    6.17: real time    2.08

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3443232E-03  (-0.7793393E-04)
 number of electron   59.9999024 magnetization    2.0673692
 augmentation part    22.0087387 magnetization   -0.1352923

 Broyden mixing:
  rms(total) = 0.40363E-02    rms(broyden)= 0.40363E-02
  rms(prec ) = 0.66944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2657
  2.6246  1.6633  0.6370  0.7371  0.8588  1.0737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.01085600
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.86405687
  PAW double counting   =      4765.49702873    -5748.12849628
  entropy T*S    EENTRO =         0.03165610
  eigenvalues    EBANDS =      -456.21052067
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.80017223 eV

  energy without entropy =      -24.83182834  energy(sigma->0) =      -24.81072427


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




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


    POTLOK:  cpu time    0.56: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.10: real time    1.04
       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    5.06: real time    1.80

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1100211E-03  (-0.1396484E-04)
 number of electron   59.9999024 magnetization    2.0703847
 augmentation part    22.0089990 magnetization   -0.1348312

 Broyden mixing:
  rms(total) = 0.19322E-02    rms(broyden)= 0.19322E-02
  rms(prec ) = 0.34296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3001
  2.6196  2.1745  1.2083  0.9711  0.6322  0.7623  0.7324

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.07687775
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.86885748
  PAW double counting   =      4764.24885526    -5746.79219076
  entropy T*S    EENTRO =         0.03240942
  eigenvalues    EBANDS =      -456.23829493
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.80028225 eV

  energy without entropy =      -24.83269167  energy(sigma->0) =      -24.81108539


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    3.62: real time    0.92
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.32: real time    1.54

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.3713087E-04  (-0.5215982E-05)
 number of electron   59.9999024 magnetization    2.0703847
 augmentation part    22.0089990 magnetization   -0.1348312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.16088143
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.87428587
  PAW double counting   =      4763.44001427    -5745.95778761
  entropy T*S    EENTRO =         0.03206331
  eigenvalues    EBANDS =      -456.18497281
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.80031939 eV

  energy without entropy =      -24.83238269  energy(sigma->0) =      -24.81100716


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.1765       2 -31.1765       3 -31.1765       4 -51.9431       5 -51.9431
       6 -51.9431       7 -51.9431
 
 
 
 E-fermi :   2.5301     XC(G=0):  -9.1613     alpha+bet : -8.0673
   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     -12.6685      1.00000
      2     -12.6453      1.00000
      3     -12.6453      1.00000
      4     -12.6082      1.00000
      5     -12.5759      1.00000
      6     -12.5759      1.00000
      7     -12.5480      1.00000
      8     -12.5480      1.00000
      9     -12.5426      1.00000
     10     -12.5277      1.00000
     11     -12.5277      1.00000
     12     -12.5147      1.00000
     13     -12.4903      1.00000
     14     -12.4741      1.00000
     15     -12.4741      1.00000
     16      -9.5720      1.00000
     17      -8.3120      1.00000
     18      -8.3120      1.00000
     19      -7.9659      1.00000
     20      -3.9468      1.00000
     21      -3.9468      1.00000
     22      -2.2942      1.00000
     23      -0.8606      1.00000
     24      -0.8606      1.00000
     25      -0.7016      1.00000
     26       0.2075      1.00000
     27       0.7824      1.00000
     28       0.7824      1.00000
     29       0.8857      1.00000
     30       2.3424      1.01749
     31       2.3424      1.01749
     32       4.0501      0.00000
     33       4.8452      0.00000
     34       4.8452      0.00000
     35       6.6762      0.00000
     36       7.1197      0.00000
     37       7.1197      0.00000
     38       7.7901      0.00000
     39       7.7901      0.00000
     40       8.0918      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.6472      1.00000
      2     -12.6251      1.00000
      3     -12.6251      1.00000
      4     -12.5919      1.00000
      5     -12.5641      1.00000
      6     -12.5641      1.00000
      7     -12.5376      1.00000
      8     -12.5376      1.00000
      9     -12.5322      1.00000
     10     -12.5195      1.00000
     11     -12.5195      1.00000
     12     -12.5069      1.00000
     13     -12.4843      1.00000
     14     -12.4689      1.00000
     15     -12.4689      1.00000
     16      -9.2819      1.00000
     17      -7.9877      1.00000
     18      -7.9877      1.00000
     19      -7.5959      1.00000
     20      -3.7925      1.00000
     21      -3.7925      1.00000
     22      -2.0661      1.00000
     23      -0.6734      1.00000
     24      -0.6734      1.00000
     25      -0.2586      1.00000
     26       0.4032      1.00000
     27       1.0646      1.00000
     28       1.0646      1.00000
     29       1.3995      1.00000
     30       2.8750     -0.01749
     31       2.8750     -0.01749
     32       4.2284      0.00000
     33       4.9862      0.00000
     34       4.9862      0.00000
     35       6.8713      0.00000
     36       7.3020      0.00000
     37       7.3020      0.00000
     38       7.9935      0.00000
     39       7.9935      0.00000
     40       8.3050      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
-16.258   0.000   0.000   0.000   0.000  10.230   0.000   0.000
  0.000 -16.232   0.000   0.000   0.000   0.000  10.206   0.000
  0.000   0.000 -16.217   0.000   0.000   0.000   0.000  10.193
  0.000   0.000   0.000 -16.232   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.257   0.000   0.000   0.000
 10.230   0.000   0.000   0.000   0.000  -4.438   0.000   0.000
  0.000  10.206   0.000   0.000   0.000   0.000  -4.417   0.000
  0.000   0.000  10.193   0.000   0.000   0.000   0.000  -4.407
  0.000   0.000   0.000  10.206   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.228   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   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  -0.002   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-16.250   0.000   0.000   0.000   0.000  10.221   0.000   0.000
  0.000 -16.223   0.000   0.000   0.000   0.000  10.197   0.000
  0.000   0.000 -16.211   0.000   0.000   0.000   0.000  10.187
  0.000   0.000   0.000 -16.223   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.251   0.000   0.000   0.000
 10.221   0.000   0.000   0.000   0.000  -4.429   0.000   0.000
  0.000  10.197   0.000   0.000   0.000   0.000  -4.408   0.000
  0.000   0.000  10.187   0.000   0.000   0.000   0.000  -4.399
  0.000   0.000   0.000  10.197   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.223   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   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
  2.052   0.000   0.000   0.000   0.000   0.072   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.119   0.000   0.000
  0.000   2.050   0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.126   0.000
  0.000   0.000   2.019   0.000   0.000   0.000   0.000   0.030   0.000   0.000   0.008   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.050   0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.126   0.000   0.000  -0.060
  0.000   0.000   0.000   0.000   2.017   0.000   0.000   0.000   0.000   0.023   0.000   0.000   0.000   0.000   0.000   0.000
  0.072   0.000   0.000   0.000   0.000   0.094   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.200   0.000   0.000
  0.000   0.068   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.212   0.000
  0.000   0.000   0.030   0.000   0.000   0.000   0.000   0.040   0.000   0.000   0.019   0.010   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.212   0.000   0.000  -0.067
  0.000   0.000   0.000   0.000   0.023   0.000   0.000   0.000   0.000   0.026   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.019   0.000   0.000   1.439  -0.293   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.010   0.000   0.000  -0.293   0.137   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.126   0.000   0.000   0.000   0.000   0.212   0.000   0.000   0.000   0.921   0.000   0.000  -0.272
  0.119   0.000   0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.034   0.000   0.000
  0.000   0.126   0.000   0.000   0.000   0.000   0.212   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.921   0.000
  0.000   0.000   0.000  -0.060   0.000   0.000   0.000   0.000  -0.067   0.000   0.000   0.000  -0.272   0.000   0.000   0.099
 -0.060   0.000   0.000   0.000   0.000  -0.067   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.290   0.000   0.000
  0.000  -0.060   0.000   0.000   0.000   0.000  -0.067   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.272   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.013   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.013   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.007   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000
  0.000   0.008   0.000   0.000   0.000   0.000   0.015   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.024   0.000
  0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.004   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.015   0.000   0.000   0.000   0.024   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   0.001   0.000   0.000   0.000   0.000   0.004   0.000   0.000  -0.015  -0.006   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.006   0.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.013   0.000   0.000   0.000   0.000   0.024   0.000   0.000   0.000   0.038   0.000   0.000  -0.006
 -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  -0.022   0.000   0.000
  0.000   0.013   0.000   0.000   0.000   0.000   0.024   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.038   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  -0.006   0.000   0.000   0.002
 -0.001   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   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  -0.006   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.800319 eV

  energy  without entropy=      -24.832383  energy(sigma->0) =      -24.811007
 
    CHARGE:  cpu time    0.12: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.68: real time    0.68
    STRESS:  cpu time    3.18: real time    0.99
    FORCOR:  cpu time    0.55: real time    0.55
    FORHAR:  cpu time    0.07: real time    0.07
    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   204.23113   204.23113   204.23113
  Ewald   -1194.49342 -1194.49342 -1194.49342     0.00000     0.00000     0.00000
  Hartree   826.08123   826.08123   826.08123     0.00000     0.00000     0.00000
  E(xc)    -303.07970  -303.07970  -303.07970     0.00000     0.00000     0.00000
  Local     113.63353   113.63353   113.63353     0.00000     0.00000     0.00000
  n-local   111.46006   111.46007   111.46007    -1.36599    -1.36600    -1.36598
  augment  -134.42278  -134.42278  -134.42274    -0.00002     0.00000     0.00000
  Kinetic   386.00516   386.00515   386.00513    -3.55999    -3.55998    -3.55999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.41521     9.41521     9.41521     0.00000     0.00000     0.00000
  in kB      84.68421    84.68421    84.68421     0.00000     0.00000     0.00000
  external pressure =       84.68 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
 -----------------------------------------------------------------------------------------------
   0.852E-12 -.380E-11 -.449E-11   0.311E-13 0.115E-13 -.169E-13   -.208E-16 -.139E-16 -.416E-16   -.220E-12 -.107E-12 0.347E-12
   0.630E-13 0.924E-12 0.507E-12   0.258E-13 0.115E-13 0.169E-13   -.208E-16 -.139E-16 -.139E-16   -.140E-12 -.128E-12 0.166E-12
   0.928E-12 0.496E-13 -.546E-11   0.311E-13 0.169E-13 0.169E-13   -.694E-16 0.486E-16 -.208E-16   -.179E-12 -.193E-12 0.217E-12
   0.682E+02 0.682E+02 0.682E+02   -.697E+02 -.697E+02 -.697E+02   0.116E+01 0.116E+01 0.116E+01   -.189E-02 -.189E-02 -.190E-02
   -.682E+02 -.682E+02 0.682E+02   0.697E+02 0.697E+02 -.697E+02   -.116E+01 -.116E+01 0.116E+01   0.189E-02 0.189E-02 -.190E-02
   0.682E+02 -.682E+02 -.682E+02   -.697E+02 0.697E+02 0.697E+02   0.116E+01 -.116E+01 -.116E+01   -.189E-02 0.189E-02 0.190E-02
   -.682E+02 0.682E+02 -.682E+02   0.697E+02 -.697E+02 0.697E+02   -.116E+01 0.116E+01 -.116E+01   0.189E-02 -.189E-02 0.190E-02
 -----------------------------------------------------------------------------------------------
   0.974E-12 -.295E-11 -.919E-11   0.000E+00 -.284E-13 0.142E-13   -.222E-15 0.000E+00 -.444E-15   -.560E-12 -.471E-12 0.699E-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
      1.40665      1.40665      1.40665        -0.415267     -0.415267     -0.415267
      4.21995      4.21995      1.40665         0.415267      0.415267     -0.415267
      1.40665      4.21995      4.21995        -0.415267      0.415267      0.415267
      4.21995      1.40665      4.21995         0.415267     -0.415267      0.415267
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.76: real time    0.62


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


  FORCES: max atom, RMS     0.719264    0.543712
  FORCE total and by dimension    1.438527    0.415267


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.37: real time    0.10
     LOOP+:  cpu time   79.32: real time   26.58
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.65: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.61: real time    1.43
       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    6.62: real time    2.18

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.7707033E-01  (-0.2222154E+00)
 number of electron   59.9999023 magnetization    2.0861607
 augmentation part    22.0215486 magnetization   -0.1398880

 Broyden mixing:
  rms(total) = 0.26052E-01    rms(broyden)= 0.26040E-01
  rms(prec ) = 0.42284E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3600.17890066
  -1/2 Hartree   DENC   =     -2463.30275570
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.71089581
  PAW double counting   =      4763.21611185    -5745.73252124
  entropy T*S    EENTRO =         0.03683017
  eigenvalues    EBANDS =      -454.25952677
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.87735259 eV

  energy without entropy =      -24.91418276  energy(sigma->0) =      -24.88962931


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.24: real time    1.34
       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    6.10: real time    2.09

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1108275E-01  (-0.1166333E-01)
 number of electron   59.9999023 magnetization    2.0840510
 augmentation part    22.0094363 magnetization   -0.1362028

 Broyden mixing:
  rms(total) = 0.11654E-01    rms(broyden)= 0.11652E-01
  rms(prec ) = 0.21820E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  0.7510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3600.17890066
  -1/2 Hartree   DENC   =     -2463.57743631
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.73156957
  PAW double counting   =      4760.21598276    -5742.76442925
  entropy T*S    EENTRO =         0.03557386
  eigenvalues    EBANDS =      -453.98330926
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.88843534 eV

  energy without entropy =      -24.92400920  energy(sigma->0) =      -24.90029329


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.41: real time    1.37
       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  :   184
 total energy-change (2. order) :-0.1486155E-04  (-0.1682059E-03)
 number of electron   59.9999023 magnetization    2.0853551
 augmentation part    22.0089899 magnetization   -0.1367232

 Broyden mixing:
  rms(total) = 0.60791E-02    rms(broyden)= 0.60789E-02
  rms(prec ) = 0.11953E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9515
  0.7536  1.1494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3600.17890066
  -1/2 Hartree   DENC   =     -2463.44866941
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.73306699
  PAW double counting   =      4758.28978508    -5740.69356668
  entropy T*S    EENTRO =         0.03595650
  eigenvalues    EBANDS =      -454.25863598
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.88845020 eV

  energy without entropy =      -24.92440670  energy(sigma->0) =      -24.90043570


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.52: real time    1.14
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.18: real time    1.76

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.9077825E-04  (-0.3690674E-04)
 number of electron   59.9999023 magnetization    2.0853551
 augmentation part    22.0089899 magnetization   -0.1367232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3600.17890066
  -1/2 Hartree   DENC   =     -2463.38867732
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.73638435
  PAW double counting   =      4756.13065543    -5738.41876444
  entropy T*S    EENTRO =         0.03569560
  eigenvalues    EBANDS =      -454.43726635
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.88835942 eV

  energy without entropy =      -24.92405503  energy(sigma->0) =      -24.90025796


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.1476       2 -31.1476       3 -31.1476       4 -51.9453       5 -51.9453
       6 -51.9453       7 -51.9453
 
 
 
 E-fermi :   2.5086     XC(G=0):  -9.1748     alpha+bet : -8.0673
   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     -12.6351      1.00000
      2     -12.6101      1.00000
      3     -12.6101      1.00000
      4     -12.5743      1.00000
      5     -12.5440      1.00000
      6     -12.5440      1.00000
      7     -12.5157      1.00000
      8     -12.5157      1.00000
      9     -12.5102      1.00000
     10     -12.4966      1.00000
     11     -12.4966      1.00000
     12     -12.4837      1.00000
     13     -12.4612      1.00000
     14     -12.4458      1.00000
     15     -12.4458      1.00000
     16      -9.5149      1.00000
     17      -8.2784      1.00000
     18      -8.2784      1.00000
     19      -7.9434      1.00000
     20      -3.9006      1.00000
     21      -3.9006      1.00000
     22      -2.2809      1.00000
     23      -0.8262      1.00000
     24      -0.8262      1.00000
     25      -0.6988      1.00000
     26       0.2376      1.00000
     27       0.8059      1.00000
     28       0.8432      1.00000
     29       0.8432      1.00000
     30       2.3159      1.02093
     31       2.3159      1.02093
     32       4.1056      0.00000
     33       4.8234      0.00000
     34       4.8234      0.00000
     35       6.5751      0.00000
     36       7.1015      0.00000
     37       7.1015      0.00000
     38       7.7466      0.00000
     39       7.7466      0.00000
     40       8.1394      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.6123      1.00000
      2     -12.5888      1.00000
      3     -12.5888      1.00000
      4     -12.5567      1.00000
      5     -12.5306      1.00000
      6     -12.5306      1.00000
      7     -12.5040      1.00000
      8     -12.5040      1.00000
      9     -12.4985      1.00000
     10     -12.4868      1.00000
     11     -12.4868      1.00000
     12     -12.4744      1.00000
     13     -12.4543      1.00000
     14     -12.4396      1.00000
     15     -12.4396      1.00000
     16      -9.2214      1.00000
     17      -7.9511      1.00000
     18      -7.9511      1.00000
     19      -7.5720      1.00000
     20      -3.7419      1.00000
     21      -3.7419      1.00000
     22      -2.0433      1.00000
     23      -0.6342      1.00000
     24      -0.6342      1.00000
     25      -0.2687      1.00000
     26       0.4393      1.00000
     27       1.1334      1.00000
     28       1.1334      1.00000
     29       1.3098      1.00000
     30       2.8379     -0.02093
     31       2.8379     -0.02093
     32       4.2894      0.00000
     33       4.9701      0.00000
     34       4.9701      0.00000
     35       6.7733      0.00000
     36       7.2869      0.00000
     37       7.2869      0.00000
     38       7.9545      0.00000
     39       7.9545      0.00000
     40       8.3529      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
-16.232   0.000   0.000   0.000   0.000  10.205   0.000   0.000
  0.000 -16.208   0.000   0.000   0.000   0.000  10.183   0.000
  0.000   0.000 -16.194   0.000   0.000   0.000   0.000  10.172
  0.000   0.000   0.000 -16.208   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.231   0.000   0.000   0.000
 10.205   0.000   0.000   0.000   0.000  -4.416   0.000   0.000
  0.000  10.183   0.000   0.000   0.000   0.000  -4.397   0.000
  0.000   0.000  10.172   0.000   0.000   0.000   0.000  -4.387
  0.000   0.000   0.000  10.183   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.204   0.000   0.000   0.000
  0.000   0.000   0.001   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  -0.002   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  -0.002   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-16.223   0.000   0.000   0.000   0.000  10.196   0.000   0.000
  0.000 -16.199   0.000   0.000   0.000   0.000  10.175   0.000
  0.000   0.000 -16.188   0.000   0.000   0.000   0.000  10.165
  0.000   0.000   0.000 -16.199   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.224   0.000   0.000   0.000
 10.196   0.000   0.000   0.000   0.000  -4.406   0.000   0.000
  0.000  10.175   0.000   0.000   0.000   0.000  -4.387   0.000
  0.000   0.000  10.165   0.000   0.000   0.000   0.000  -4.380
  0.000   0.000   0.000  10.175   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.198   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   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
  2.052   0.000   0.000   0.000   0.000   0.072   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.119   0.000   0.000
  0.000   2.047   0.000   0.000   0.000   0.000   0.064   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.121   0.000
  0.000   0.000   2.017   0.000   0.000   0.000   0.000   0.027   0.000   0.000   0.005   0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.047   0.000   0.000   0.000   0.000   0.064   0.000   0.000   0.000   0.121   0.000   0.000  -0.059
  0.000   0.000   0.000   0.000   2.017   0.000   0.000   0.000   0.000   0.023   0.000   0.000   0.000   0.000   0.000   0.000
  0.072   0.000   0.000   0.000   0.000   0.094   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.201   0.000   0.000
  0.000   0.064   0.000   0.000   0.000   0.000   0.082   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.205   0.000
  0.000   0.000   0.027   0.000   0.000   0.000   0.000   0.037   0.000   0.000   0.013   0.011   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.064   0.000   0.000   0.000   0.000   0.082   0.000   0.000   0.000   0.205   0.000   0.000  -0.065
  0.000   0.000   0.000   0.000   0.023   0.000   0.000   0.000   0.000   0.026   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.013   0.000   0.000   1.443  -0.287   0.000   0.000   0.000   0.000
  0.000   0.000   0.003   0.000   0.000   0.000   0.000   0.011   0.000   0.000  -0.287   0.133   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.121   0.000   0.000   0.000   0.000   0.205   0.000   0.000   0.000   0.912   0.000   0.000  -0.268
  0.119   0.000   0.000   0.000   0.000   0.201   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.011   0.000   0.000
  0.000   0.121   0.000   0.000   0.000   0.000   0.205   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.912   0.000
  0.000   0.000   0.000  -0.059   0.000   0.000   0.000   0.000  -0.065   0.000   0.000   0.000  -0.268   0.000   0.000   0.098
 -0.059   0.000   0.000   0.000   0.000  -0.066   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.279   0.000   0.000
  0.000  -0.059   0.000   0.000   0.000   0.000  -0.065   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.268   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.014   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.014   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
  0.007   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.000   0.000
  0.000   0.008   0.000   0.000   0.000   0.000   0.015   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.026   0.000
  0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.004   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.015   0.000   0.000   0.000   0.026   0.000   0.000  -0.004
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.004   0.000   0.000  -0.016  -0.007   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.007   0.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.026   0.000   0.000   0.000   0.044   0.000   0.000  -0.007
 -0.001   0.000   0.000   0.000   0.000  -0.003   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.019   0.000   0.000
  0.000   0.014   0.000   0.000   0.000   0.000   0.026   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.044   0.000
  0.000   0.000   0.000  -0.003   0.000   0.000   0.000   0.000  -0.004   0.000   0.000   0.000  -0.007   0.000   0.000   0.002
 -0.001   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.000   0.000
  0.000  -0.003   0.000   0.000   0.000   0.000  -0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.007   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -24.888359 eV

  energy  without entropy=      -24.924055  energy(sigma->0) =      -24.900258
 
    CHARGE:  cpu time    0.12: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.68: real time    0.68
    STRESS:  cpu time    2.50: real time    0.82
    FORCOR:  cpu time    0.51: real time    0.51
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   204.23113   204.23113   204.23113
  Ewald   -1200.06120 -1200.06120 -1200.06120     0.00000     0.00000     0.00000
  Hartree   821.17540   821.17540   821.17540     0.00000     0.00000     0.00000
  E(xc)    -302.89973  -302.89973  -302.89973     0.00000     0.00000     0.00000
  Local     124.65827   124.65827   124.65827     0.00000     0.00000     0.00000
  n-local   110.81874   110.81874   110.81874    -1.38848    -1.38848    -1.38848
  augment  -134.47854  -134.47853  -134.47854     0.00001     0.00001     0.00000
  Kinetic   385.29305   385.29305   385.29305    -3.63792    -3.63791    -3.63792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.73712     8.73712     8.73712     0.00000     0.00000     0.00000
  in kB      78.58524    78.58524    78.58524     0.00000     0.00000     0.00000
  external pressure =       78.59 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
 -----------------------------------------------------------------------------------------------
   0.914E-12 -.377E-11 -.457E-11   -.381E-11 -.379E-11 -.316E-11   0.208E-16 0.208E-16 0.000E+00   -.370E-12 0.161E-12 0.504E-12
   0.592E-13 0.929E-12 0.459E-12   -.314E-11 -.378E-11 -.377E-11   -.278E-16 0.000E+00 -.139E-16   -.312E-12 -.565E-12 0.141E-12
   0.927E-12 0.486E-13 -.543E-11   -.378E-11 -.313E-11 -.377E-11   -.625E-16 0.278E-16 -.694E-17   -.295E-12 0.171E-12 0.285E-12
   0.676E+02 0.676E+02 0.676E+02   -.692E+02 -.692E+02 -.692E+02   0.126E+01 0.126E+01 0.126E+01   -.270E-02 -.270E-02 -.270E-02
   -.676E+02 -.676E+02 0.676E+02   0.692E+02 0.692E+02 -.692E+02   -.126E+01 -.126E+01 0.126E+01   0.270E-02 0.270E-02 -.270E-02
   0.676E+02 -.676E+02 -.676E+02   -.692E+02 0.692E+02 0.692E+02   0.126E+01 -.126E+01 -.126E+01   -.270E-02 0.270E-02 0.270E-02
   -.676E+02 0.676E+02 -.676E+02   0.692E+02 -.692E+02 0.692E+02   -.126E+01 0.126E+01 -.126E+01   0.270E-02 -.270E-02 0.270E-02
 -----------------------------------------------------------------------------------------------
   -.113E-05 -.113E-05 -.157E-06   0.000E+00 -.142E-13 0.142E-13   -.444E-15 -.444E-15 -.444E-15   -.106E-11 -.323E-12 0.738E-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
      1.38662      1.38662      1.38662        -0.318443     -0.318443     -0.318443
      4.23998      4.23998      1.38662         0.318443      0.318443     -0.318443
      1.38662      4.23998      4.23998        -0.318443      0.318443      0.318443
      4.23998      1.38662      4.23998         0.318443     -0.318443      0.318443
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000
 d Force = 0.8819308E-01[ 0.766E-01, 0.998E-01]  d Energy = 0.8804004E-01 0.153E-03
 d Force = 0.1670102E+02[ 0.166E+02, 0.168E+02]  d Ewald  = 0.1670335E+02-0.233E-02


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


    POTLOK:  cpu time    0.72: real time    0.63


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


  FORCES: max atom, RMS     0.551560    0.416940
  FORCE total and by dimension    1.103120    0.318443
 Steepest descent step on ions:
 trial-energy change:   -0.088040  1 .order   -0.088193   -0.099831   -0.076555
  (g-gl).g = 0.998E-01      g.g   = 0.998E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.998E-01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   4.00000  (harmonic =   4.28889) maximal distance =0.08013434
 next E    =   -25.014403   (d E  =  -0.21408)


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


    WAVPRE:  cpu time    0.06: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.38: real time    0.10
     LOOP+:  cpu time   29.51: real time   11.37
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.65: real time    0.50
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.97: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.99: real time    2.28

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.1652727E-01  (-0.1951191E+01)
 number of electron   59.9999067 magnetization    2.1349088
 augmentation part    22.0665557 magnetization   -0.1566622

 Broyden mixing:
  rms(total) = 0.81777E-01    rms(broyden)= 0.81745E-01
  rms(prec ) = 0.13475E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3649.32838191
  -1/2 Hartree   DENC   =     -2419.51201703
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.23957453
  PAW double counting   =      4755.55361765    -5737.83261050
  entropy T*S    EENTRO =         0.05022691
  eigenvalues    EBANDS =      -448.70790107
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -24.90497747 eV

  energy without entropy =      -24.95520438  energy(sigma->0) =      -24.92171978


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.24: real time    1.34
       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    6.10: real time    2.09

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1114164E+00  (-0.1181103E+00)
 number of electron   59.9999069 magnetization    2.1399072
 augmentation part    22.0106437 magnetization   -0.1507588

 Broyden mixing:
  rms(total) = 0.36444E-01    rms(broyden)= 0.36437E-01
  rms(prec ) = 0.70929E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  0.7522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3649.32838191
  -1/2 Hartree   DENC   =     -2419.85623046
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.30338784
  PAW double counting   =      4745.15787401    -5727.45296675
  entropy T*S    EENTRO =         0.05035352
  eigenvalues    EBANDS =      -448.52294410
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -25.01639390 eV

  energy without entropy =      -25.06674742  energy(sigma->0) =      -25.03317841


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.70: real time    1.45
       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    6.56: real time    2.20

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.2082948E-03  (-0.1628307E-02)
 number of electron   59.9999069 magnetization    2.1420385
 augmentation part    22.0086236 magnetization   -0.1494532

 Broyden mixing:
  rms(total) = 0.19208E-01    rms(broyden)= 0.19207E-01
  rms(prec ) = 0.38500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9500
  0.7565  1.1435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3649.32838191
  -1/2 Hartree   DENC   =     -2419.44602261
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.31002218
  PAW double counting   =      4739.17330869    -5721.07135740
  entropy T*S    EENTRO =         0.05034634
  eigenvalues    EBANDS =      -449.33661484
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -25.01618561 eV

  energy without entropy =      -25.06653195  energy(sigma->0) =      -25.03296772


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.78: 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    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.68: real time    1.97

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.7402585E-03  (-0.3524330E-03)
 number of electron   59.9999069 magnetization    2.1419578
 augmentation part    22.0091662 magnetization   -0.1496189

 Broyden mixing:
  rms(total) = 0.10222E-01    rms(broyden)= 0.10222E-01
  rms(prec ) = 0.13510E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2050
  1.9413  0.9778  0.6959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3649.32838191
  -1/2 Hartree   DENC   =     -2419.29956353
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.31987652
  PAW double counting   =      4732.59543667    -5714.19731346
  entropy T*S    EENTRO =         0.05035280
  eigenvalues    EBANDS =      -449.78836639
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -25.01544535 eV

  energy without entropy =      -25.06579815  energy(sigma->0) =      -25.03222962


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




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.55: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.92: real time    1.25
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.86: real time    2.01

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2326671E-03  (-0.1038365E-03)
 number of electron   59.9999069 magnetization    2.1419232
 augmentation part    22.0090663 magnetization   -0.1497413

 Broyden mixing:
  rms(total) = 0.35793E-02    rms(broyden)= 0.35792E-02
  rms(prec ) = 0.65280E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1685
  2.1880  0.9069  0.9069  0.6722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3649.32838191
  -1/2 Hartree   DENC   =     -2419.41785347
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.32434087
  PAW double counting   =      4730.96406793    -5712.53838503
  entropy T*S    EENTRO =         0.05034884
  eigenvalues    EBANDS =      -449.70232919
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -25.01567802 eV

  energy without entropy =      -25.06602686  energy(sigma->0) =      -25.03246096


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




----------------------------------------- Iteration    3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.10: real time    1.04
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.81: real time    1.66

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.7377433E-05  (-0.6078765E-05)
 number of electron   59.9999069 magnetization    2.1419232
 augmentation part    22.0090663 magnetization   -0.1497413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3649.32838191
  -1/2 Hartree   DENC   =     -2419.56785908
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.32856504
  PAW double counting   =      4729.46180163    -5710.99784730
  entropy T*S    EENTRO =         0.05034894
  eigenvalues    EBANDS =      -449.59481191
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -25.01567064 eV

  energy without entropy =      -25.06601958  energy(sigma->0) =      -25.03245362


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.0742       2 -31.0742       3 -31.0742       4 -51.9599       5 -51.9599
       6 -51.9599       7 -51.9599
 
 
 
 E-fermi :   2.5089     XC(G=0):  -9.2184     alpha+bet : -8.0673
   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     -12.5422      1.00000
      2     -12.5151      1.00000
      3     -12.5151      1.00000
      4     -12.4829      1.00000
      5     -12.4562      1.00000
      6     -12.4562      1.00000
      7     -12.4299      1.00000
      8     -12.4299      1.00000
      9     -12.4247      1.00000
     10     -12.4113      1.00000
     11     -12.4113      1.00000
     12     -12.3984      1.00000
     13     -12.3904      1.00000
     14     -12.3765      1.00000
     15     -12.3765      1.00000
     16      -9.3603      1.00000
     17      -8.1747      1.00000
     18      -8.1747      1.00000
     19      -7.8880      1.00000
     20      -3.7609      1.00000
     21      -3.7609      1.00000
     22      -2.2982      1.00000
     23      -0.7353      1.00000
     24      -0.7353      1.00000
     25      -0.6563      1.00000
     26       0.3527      1.00000
     27       0.5612      1.00000
     28       1.0163      1.00000
     29       1.0163      1.00000
     30       2.2652      1.03545
     31       2.2652      1.03545
     32       4.2558      0.00000
     33       4.7393      0.00000
     34       4.7393      0.00000
     35       6.2215      0.00000
     36       7.0413      0.00000
     37       7.0413      0.00000
     38       7.5829      0.00000
     39       7.5829      0.00000
     40       8.2373      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5167      1.00000
      2     -12.4920      1.00000
      3     -12.4920      1.00000
      4     -12.4633      1.00000
      5     -12.4398      1.00000
      6     -12.4398      1.00000
      7     -12.4158      1.00000
      8     -12.4158      1.00000
      9     -12.4107      1.00000
     10     -12.3991      1.00000
     11     -12.3991      1.00000
     12     -12.3866      1.00000
     13     -12.3819      1.00000
     14     -12.3686      1.00000
     15     -12.3686      1.00000
     16      -9.0543      1.00000
     17      -7.8377      1.00000
     18      -7.8377      1.00000
     19      -7.5124      1.00000
     20      -3.5854      1.00000
     21      -3.5854      1.00000
     22      -2.0302      1.00000
     23      -0.5247      1.00000
     24      -0.5247      1.00000
     25      -0.2641      1.00000
     26       0.5761      1.00000
     27       1.0286      1.00000
     28       1.3326      1.00000
     29       1.3326      1.00000
     30       2.7526     -0.03545
     31       2.7526     -0.03545
     32       4.4560      0.00000
     33       4.9024      0.00000
     34       4.9024      0.00000
     35       6.4229      0.00000
     36       7.2391      0.00000
     37       7.2391      0.00000
     38       7.7964      0.00000
     39       7.7964      0.00000
     40       8.4697      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
-16.159   0.000   0.000   0.000   0.000  10.137   0.000   0.000
  0.000 -16.147   0.000   0.000   0.000   0.000  10.126   0.000
  0.000   0.000 -16.138   0.000   0.000   0.000   0.000  10.119
  0.000   0.000   0.000 -16.147   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.158   0.000   0.000   0.000
 10.137   0.000   0.000   0.000   0.000  -4.354   0.000   0.000
  0.000  10.126   0.000   0.000   0.000   0.000  -4.345   0.000
  0.000   0.000  10.119   0.000   0.000   0.000   0.000  -4.339
  0.000   0.000   0.000  10.126   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.136   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  -0.001   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  -0.001   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   0.000   0.000   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
-16.149   0.000   0.000   0.000   0.000  10.128   0.000   0.000
  0.000 -16.137   0.000   0.000   0.000   0.000  10.118   0.000
  0.000   0.000 -16.132   0.000   0.000   0.000   0.000  10.113
  0.000   0.000   0.000 -16.137   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.150   0.000   0.000   0.000
 10.128   0.000   0.000   0.000   0.000  -4.343   0.000   0.000
  0.000  10.118   0.000   0.000   0.000   0.000  -4.335   0.000
  0.000   0.000  10.113   0.000   0.000   0.000   0.000  -4.331
  0.000   0.000   0.000  10.118   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.130   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.002   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   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  2.049   0.000   0.000   0.000   0.000   0.070   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.116   0.000   0.000
  0.000   2.036   0.000   0.000   0.000   0.000   0.052   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.108   0.000
  0.000   0.000   2.012   0.000   0.000   0.000   0.000   0.021   0.000   0.000  -0.002   0.009   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.036   0.000   0.000   0.000   0.000   0.052   0.000   0.000   0.000   0.108   0.000   0.000  -0.053
  0.000   0.000   0.000   0.000   2.013   0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.000   0.000
  0.070   0.000   0.000   0.000   0.000   0.094   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.200   0.000   0.000
  0.000   0.052   0.000   0.000   0.000   0.000   0.069   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.183   0.000
  0.000   0.000   0.021   0.000   0.000   0.000   0.000   0.031   0.000   0.000  -0.001   0.014   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.052   0.000   0.000   0.000   0.000   0.069   0.000   0.000   0.000   0.183   0.000   0.000  -0.057
  0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   1.457  -0.266   0.000   0.000   0.000   0.000
  0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.014   0.000   0.000  -0.266   0.120   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.108   0.000   0.000   0.000   0.000   0.183   0.000   0.000   0.000   0.884   0.000   0.000  -0.257
  0.116   0.000   0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.940   0.000   0.000
  0.000   0.108   0.000   0.000   0.000   0.000   0.183   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.884   0.000
  0.000   0.000   0.000  -0.053   0.000   0.000   0.000   0.000  -0.057   0.000   0.000   0.000  -0.257   0.000   0.000   0.093
 -0.055   0.000   0.000   0.000   0.000  -0.061   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.246   0.000   0.000
  0.000  -0.053   0.000   0.000   0.000   0.000  -0.057   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.257   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.005   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.005   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.016   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.016   0.000   0.000  -0.003
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.008   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000
  0.000   0.008   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.029   0.000
  0.000   0.000   0.003   0.000   0.000   0.000   0.000   0.006   0.000   0.000   0.003   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.029   0.000   0.000  -0.004
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.003   0.000   0.000  -0.015  -0.009   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.009   0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.029   0.000   0.000   0.000   0.064   0.000   0.000  -0.010
 -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  -0.008   0.000   0.000
  0.000   0.016   0.000   0.000   0.000   0.000   0.029   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.064   0.000
  0.000   0.000   0.000  -0.003   0.000   0.000   0.000   0.000  -0.004   0.000   0.000   0.000  -0.010   0.000   0.000   0.003
 -0.001   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005   0.000   0.000
  0.000  -0.003   0.000   0.000   0.000   0.000  -0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.010   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.015671 eV

  energy  without entropy=      -25.066020  energy(sigma->0) =      -25.032454
 
    CHARGE:  cpu time    0.22: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.69: real time    0.69
    STRESS:  cpu time    3.12: real time    0.96
    FORCOR:  cpu time    0.50: real time    0.51
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.03: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   204.23113   204.23113   204.23113
  Ewald   -1216.44407 -1216.44407 -1216.44407     0.00000     0.00000     0.00000
  Hartree   806.52437   806.52437   806.52437     0.00000     0.00000     0.00000
  E(xc)    -302.35643  -302.35643  -302.35643     0.00000     0.00000     0.00000
  Local     157.42301   157.42301   157.42301     0.00000     0.00000     0.00000
  n-local   108.75923   108.75923   108.75923    -1.46860    -1.46860    -1.46860
  augment  -134.78019  -134.78018  -134.78016     0.00004     0.00002     0.00004
  Kinetic   383.18897   383.18897   383.18897    -3.92551    -3.92551    -3.92551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.54603     6.54603     6.54603     0.00000     0.00000     0.00000
  in kB      58.87765    58.87765    58.87765     0.00000     0.00000     0.00000
  external pressure =       58.88 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      313.00
  volume of cell :      178.13
      direct lattice vectors                 reciprocal lattice vectors
     5.626600000  0.000000000  0.000000000     0.177727224  0.000000000  0.000000000
     0.000000000  5.626600000  0.000000000     0.000000000  0.177727224  0.000000000
     0.000000000  0.000000000  5.626600000     0.000000000  0.000000000  0.177727224

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.913E-12 -.371E-11 -.466E-11   0.488E-13 -.888E-15 0.133E-13   -.416E-16 -.833E-16 -.139E-16   -.107E-12 -.273E-12 0.359E-12
   0.112E-12 0.907E-12 0.490E-12   0.551E-13 -.888E-15 -.364E-13   0.000E+00 0.694E-16 -.278E-16   -.193E-12 -.173E-12 0.105E-12
   0.888E-12 0.667E-13 -.528E-11   0.631E-13 0.364E-13 -.364E-13   0.278E-16 0.139E-16 0.139E-16   -.231E-12 -.256E-12 0.106E-12
   0.654E+02 0.654E+02 0.654E+02   -.669E+02 -.669E+02 -.669E+02   0.144E+01 0.144E+01 0.144E+01   -.744E-02 -.744E-02 -.745E-02
   -.654E+02 -.654E+02 0.654E+02   0.669E+02 0.669E+02 -.669E+02   -.144E+01 -.144E+01 0.144E+01   0.744E-02 0.744E-02 -.745E-02
   0.654E+02 -.654E+02 -.654E+02   -.669E+02 0.669E+02 0.669E+02   0.144E+01 -.144E+01 -.144E+01   -.744E-02 0.744E-02 0.745E-02
   -.654E+02 0.654E+02 -.654E+02   0.669E+02 -.669E+02 0.669E+02   -.144E+01 0.144E+01 -.144E+01   0.744E-02 -.744E-02 0.745E-02
 -----------------------------------------------------------------------------------------------
   -.198E-05 -.198E-05 -.157E-08   0.142E-13 0.284E-13 -.284E-13   -.444E-15 0.000E+00 0.666E-15   -.496E-12 -.719E-12 0.615E-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
      1.32652      1.32652      1.32652        -0.040484     -0.040484     -0.040484
      4.30008      4.30008      1.32652         0.040484      0.040484     -0.040484
      1.32652      4.30008      4.30008        -0.040484      0.040484      0.040484
      4.30008      1.32652      4.30008         0.040484     -0.040484      0.040484
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002      0.000000
 d Force = 0.1294309E+00[ 0.292E-01, 0.230E+00]  d Energy = 0.1273112E+00 0.212E-02
 d Force = 0.4908079E+02[ 0.482E+02, 0.499E+02]  d Ewald  = 0.4914948E+02-0.687E-01


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


    POTLOK:  cpu time    0.70: real time    0.62


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


  FORCES: max atom, RMS     0.070121    0.053007
  FORCE total and by dimension    0.140242    0.040484


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.38: real time    0.10
     LOOP+:  cpu time   42.00: real time   15.55
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.65: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    6.41: real time    1.63
       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    7.42: real time    2.38

 eigenvalue-minimisations  :   224
 total energy-change (2. order) :-0.3980165E-03  (-0.4188607E-01)
 number of electron   59.9999048 magnetization    2.1415681
 augmentation part    22.0129943 magnetization   -0.1511281

 Broyden mixing:
  rms(total) = 0.11754E-01    rms(broyden)= 0.11749E-01
  rms(prec ) = 0.19076E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3656.33303950
  -1/2 Hartree   DENC   =     -2413.32591428
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.25827863
  PAW double counting   =      4729.15152071    -5710.66653209
  entropy T*S    EENTRO =         0.05028279
  eigenvalues    EBANDS =      -448.78318626
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -25.01607603 eV

  energy without entropy =      -25.06635883  energy(sigma->0) =      -25.03283697


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.35: real time    1.35
       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    6.20: real time    2.11

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.2035554E-02  (-0.2131098E-02)
 number of electron   59.9999048 magnetization    2.1414591
 augmentation part    22.0090174 magnetization   -0.1508973

 Broyden mixing:
  rms(total) = 0.51768E-02    rms(broyden)= 0.51758E-02
  rms(prec ) = 0.10049E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  0.7599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3656.33303950
  -1/2 Hartree   DENC   =     -2413.34321437
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.26454813
  PAW double counting   =      4727.53979361    -5709.04433399
  entropy T*S    EENTRO =         0.05025719
  eigenvalues    EBANDS =      -448.78463661
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -25.01811159 eV

  energy without entropy =      -25.06836878  energy(sigma->0) =      -25.03486398


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.22: real time    1.33
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.84: real time    1.95

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1485436E-04  (-0.2869931E-04)
 number of electron   59.9999048 magnetization    2.1414591
 augmentation part    22.0090174 magnetization   -0.1508973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3656.33303950
  -1/2 Hartree   DENC   =     -2413.25262729
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       143.26517320
  PAW double counting   =      4726.61470094    -5708.06039260
  entropy T*S    EENTRO =         0.05025254
  eigenvalues    EBANDS =      -448.93467797
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -25.01809673 eV

  energy without entropy =      -25.06834927  energy(sigma->0) =      -25.03484758


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.0656       2 -31.0656       3 -31.0656       4 -51.9599       5 -51.9599
       6 -51.9599       7 -51.9599
 
 
 
 E-fermi :   2.5036     XC(G=0):  -9.2246     alpha+bet : -8.0673
   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     -12.5309      1.00000
      2     -12.5032      1.00000
      3     -12.5032      1.00000
      4     -12.4717      1.00000
      5     -12.4457      1.00000
      6     -12.4457      1.00000
      7     -12.4195      1.00000
      8     -12.4195      1.00000
      9     -12.4143      1.00000
     10     -12.4014      1.00000
     11     -12.4014      1.00000
     12     -12.3885      1.00000
     13     -12.3819      1.00000
     14     -12.3681      1.00000
     15     -12.3681      1.00000
     16      -9.3382      1.00000
     17      -8.1571      1.00000
     18      -8.1571      1.00000
     19      -7.8792      1.00000
     20      -3.7396      1.00000
     21      -3.7396      1.00000
     22      -2.3066      1.00000
     23      -0.7228      1.00000
     24      -0.7228      1.00000
     25      -0.6438      1.00000
     26       0.3731      1.00000
     27       0.5277      1.00000
     28       1.0412      1.00000
     29       1.0412      1.00000
     30       2.2638      1.03535
     31       2.2638      1.03535
     32       4.2764      0.00000
     33       4.7254      0.00000
     34       4.7254      0.00000
     35       6.1684      0.00000
     36       7.0321      0.00000
     37       7.0321      0.00000
     38       7.5591      0.00000
     39       7.5591      0.00000
     40       8.2380      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5050      1.00000
      2     -12.4799      1.00000
      3     -12.4799      1.00000
      4     -12.4517      1.00000
      5     -12.4289      1.00000
      6     -12.4289      1.00000
      7     -12.4050      1.00000
      8     -12.4050      1.00000
      9     -12.4000      1.00000
     10     -12.3888      1.00000
     11     -12.3888      1.00000
     12     -12.3763      1.00000
     13     -12.3730      1.00000
     14     -12.3597      1.00000
     15     -12.3597      1.00000
     16      -9.0317      1.00000
     17      -7.8204      1.00000
     18      -7.8204      1.00000
     19      -7.5051      1.00000
     20      -3.5621      1.00000
     21      -3.5621      1.00000
     22      -2.0358      1.00000
     23      -0.5101      1.00000
     24      -0.5101      1.00000
     25      -0.2583      1.00000
     26       0.5991      1.00000
     27       0.9863      1.00000
     28       1.3598      1.00000
     29       1.3598      1.00000
     30       2.7434     -0.03535
     31       2.7434     -0.03535
     32       4.4783      0.00000
     33       4.8902      0.00000
     34       4.8902      0.00000
     35       6.3688      0.00000
     36       7.2312      0.00000
     37       7.2312      0.00000
     38       7.7721      0.00000
     39       7.7721      0.00000
     40       8.4754      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
-16.151   0.000   0.000   0.000   0.000  10.130   0.000   0.000
  0.000 -16.140   0.000   0.000   0.000   0.000  10.120   0.000
  0.000   0.000 -16.132   0.000   0.000   0.000   0.000  10.113
  0.000   0.000   0.000 -16.140   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.150   0.000   0.000   0.000
 10.130   0.000   0.000   0.000   0.000  -4.347   0.000   0.000
  0.000  10.120   0.000   0.000   0.000   0.000  -4.339   0.000
  0.000   0.000  10.113   0.000   0.000   0.000   0.000  -4.334
  0.000   0.000   0.000  10.120   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.129   0.000   0.000   0.000
  0.000   0.000   0.001   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  -0.001   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  -0.001   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   0.000   0.000   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
-16.140   0.000   0.000   0.000   0.000  10.120   0.000   0.000
  0.000 -16.130   0.000   0.000   0.000   0.000  10.111   0.000
  0.000   0.000 -16.125   0.000   0.000   0.000   0.000  10.107
  0.000   0.000   0.000 -16.130   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.142   0.000   0.000   0.000
 10.120   0.000   0.000   0.000   0.000  -4.336   0.000   0.000
  0.000  10.111   0.000   0.000   0.000   0.000  -4.329   0.000
  0.000   0.000  10.107   0.000   0.000   0.000   0.000  -4.326
  0.000   0.000   0.000  10.111   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.122   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   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  -0.002   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.049   0.000   0.000   0.000   0.000   0.070   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.116   0.000   0.000
  0.000   2.035   0.000   0.000   0.000   0.000   0.051   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.106   0.000
  0.000   0.000   2.011   0.000   0.000   0.000   0.000   0.020   0.000   0.000  -0.003   0.010   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.035   0.000   0.000   0.000   0.000   0.051   0.000   0.000   0.000   0.106   0.000   0.000  -0.052
  0.000   0.000   0.000   0.000   2.013   0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.000   0.000
  0.070   0.000   0.000   0.000   0.000   0.094   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.199   0.000   0.000
  0.000   0.051   0.000   0.000   0.000   0.000   0.067   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.180   0.000
  0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.030   0.000   0.000  -0.003   0.015   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.051   0.000   0.000   0.000   0.000   0.067   0.000   0.000   0.000   0.180   0.000   0.000  -0.056
  0.000   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.003   0.000   0.000   0.000   0.000  -0.003   0.000   0.000   1.458  -0.263   0.000   0.000   0.000   0.000
  0.000   0.000   0.010   0.000   0.000   0.000   0.000   0.015   0.000   0.000  -0.263   0.119   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.106   0.000   0.000   0.000   0.000   0.180   0.000   0.000   0.000   0.879   0.000   0.000  -0.255
  0.116   0.000   0.000   0.000   0.000   0.199   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.926   0.000   0.000
  0.000   0.106   0.000   0.000   0.000   0.000   0.180   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.879   0.000
  0.000   0.000   0.000  -0.052   0.000   0.000   0.000   0.000  -0.056   0.000   0.000   0.000  -0.255   0.000   0.000   0.092
 -0.054   0.000   0.000   0.000   0.000  -0.060   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.241   0.000   0.000
  0.000  -0.052   0.000   0.000   0.000   0.000  -0.056   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.255   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.005   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.005   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.016   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000   0.001   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.016   0.000   0.000  -0.003
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
  0.008   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002   0.000   0.000
  0.000   0.008   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.030   0.000
  0.000   0.000   0.003   0.000   0.000   0.000   0.000   0.006   0.000   0.000   0.003   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.030   0.000   0.000  -0.005
  0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.003   0.000   0.000  -0.015  -0.009   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.009   0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.066   0.000   0.000  -0.011
 -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005   0.000   0.000
  0.000   0.016   0.000   0.000   0.000   0.000   0.030   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.066   0.000
  0.000   0.000   0.000  -0.003   0.000   0.000   0.000   0.000  -0.005   0.000   0.000   0.000  -0.011   0.000   0.000   0.003
 -0.001   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.005   0.000   0.000
  0.000  -0.003   0.000   0.000   0.000   0.000  -0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.011   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.018097 eV

  energy  without entropy=      -25.068349  energy(sigma->0) =      -25.034848
 
    CHARGE:  cpu time    0.18: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.68: real time    0.68
    STRESS:  cpu time    3.12: real time    0.96
    FORCOR:  cpu time    0.51: real time    0.51
    FORHAR:  cpu time    0.07: real time    0.07
    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   204.23113   204.23113   204.23113
  Ewald   -1218.77895 -1218.77895 -1218.77895     0.00000     0.00000     0.00000
  Hartree   804.36843   804.36843   804.36843     0.00000     0.00000     0.00000
  E(xc)    -302.27409  -302.27409  -302.27409     0.00000     0.00000     0.00000
  Local     162.18964   162.18964   162.18964     0.00000     0.00000     0.00000
  n-local   108.46434   108.46434   108.46434    -1.48150    -1.48150    -1.48150
  augment  -134.79931  -134.79933  -134.79926    -0.00002    -0.00002    -0.00003
  Kinetic   382.88001   382.88001   382.88001    -3.97547    -3.97547    -3.97547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.28120     6.28120     6.28120     0.00000     0.00000     0.00000
  in kB      56.49567    56.49567    56.49567     0.00000     0.00000     0.00000
  external pressure =       56.50 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
 -----------------------------------------------------------------------------------------------
   0.956E-12 -.370E-11 -.469E-11   0.107E-13 -.888E-14 0.533E-14   0.139E-16 -.278E-16 -.139E-16   -.436E-12 -.387E-12 0.322E-12
   0.845E-13 0.900E-12 0.470E-12   0.497E-13 0.275E-13 0.169E-13   -.555E-16 0.139E-16 -.278E-16   -.545E-12 -.101E-12 0.447E-12
   0.937E-12 0.624E-13 -.531E-11   0.444E-13 0.160E-13 0.151E-13   -.833E-16 -.416E-16 0.139E-16   -.173E-12 -.398E-12 0.196E-12
   0.650E+02 0.650E+02 0.650E+02   -.665E+02 -.665E+02 -.665E+02   0.148E+01 0.148E+01 0.148E+01   0.215E-01 0.215E-01 0.215E-01
   -.650E+02 -.650E+02 0.650E+02   0.665E+02 0.665E+02 -.665E+02   -.148E+01 -.148E+01 0.148E+01   -.215E-01 -.215E-01 0.215E-01
   0.650E+02 -.650E+02 -.650E+02   -.665E+02 0.665E+02 0.665E+02   0.148E+01 -.148E+01 -.148E+01   0.215E-01 -.215E-01 -.215E-01
   -.650E+02 0.650E+02 -.650E+02   0.665E+02 -.665E+02 0.665E+02   -.148E+01 0.148E+01 -.148E+01   -.215E-01 0.215E-01 -.215E-01
 -----------------------------------------------------------------------------------------------
   -.137E-05 -.137E-05 0.361E-07   -.426E-13 0.284E-13 0.000E+00   -.222E-15 0.000E+00 -.444E-15   -.113E-11 -.787E-12 0.797E-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
      1.31776      1.31776      1.31776        -0.005312     -0.005312     -0.005312
      4.30884      4.30884      1.31776         0.005312      0.005312     -0.005312
      1.31776      4.30884      4.30884        -0.005312      0.005312      0.005312
      4.30884      1.31776      4.30884         0.005312     -0.005312      0.005312
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000
 d Force = 0.2405290E-02[ 0.558E-03, 0.425E-02]  d Energy = 0.2426094E-02-0.208E-04
 d Force = 0.7004431E+01[ 0.698E+01, 0.703E+01]  d Ewald  = 0.7004658E+01-0.226E-03


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


    POTLOK:  cpu time    0.69: real time    0.63


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


  FORCES: max atom, RMS     0.009200    0.006955
  FORCE total and by dimension    0.018400    0.005312


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   24.95: real time    9.61
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  48294. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      895. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      217. kBytes
   wavefun   :     3000. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      177.368
                            User time (sec):      174.808
                          System time (sec):        2.560
                         Elapsed time (sec):       64.132
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        77245
                          Major page faults:            0
                 Voluntary context switches:          665
