 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:21:42
 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=     41
   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 =      62.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.45       171.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.151576  2.176163 18.043064  1.326128
  Thomas-Fermi vector in A             =   2.288233
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           10
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


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

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.04443181  0.04443181  0.04443181       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.50000000  0.50000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.25000000  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  48369. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      895. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      217. kBytes
   wavefun   :     3075. 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    0.02: real time    0.00
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.12: real time    0.13
     EDDAV:  cpu time    4.99: real time    1.26
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.69: real time    1.87

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.4479491E+03  (-0.2075012E+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 =         0.00604877
  eigenvalues    EBANDS =        22.22056442
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       447.94906765 eV

  energy without entropy =      447.94301888  energy(sigma->0) =      447.94705139


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




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


     EDDAV:  cpu time    4.70: real time    1.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.71: real time    1.18

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.3976232E+03  (-0.3783614E+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 =         0.00892326
  eigenvalues    EBANDS =      -375.40549704
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =        50.32588067 eV

  energy without entropy =       50.31695741  energy(sigma->0) =       50.32290625


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




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


     EDDAV:  cpu time    5.35: real time    1.36
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.36: real time    1.36

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.6623676E+02  (-0.6482454E+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 =         0.01272710
  eigenvalues    EBANDS =      -441.64606517
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -15.91088362 eV

  energy without entropy =      -15.92361071  energy(sigma->0) =      -15.91512598


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




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


     EDDAV:  cpu time    5.39: real time    1.37
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.40: real time    1.37

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3267712E+01  (-0.3251219E+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 =         0.01159739
  eigenvalues    EBANDS =      -444.91264725
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.17859540 eV

  energy without entropy =      -19.19019279  energy(sigma->0) =      -19.18246119


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




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


     EDDAV:  cpu time    5.24: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.48: real time    1.46

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5777033E-01  (-0.5774164E-01)
 number of electron   61.9999022 magnetization    0.7844158
 augmentation part    21.7240727 magnetization    0.8314869

 Broyden mixing:
  rms(total) = 0.13434E+01    rms(broyden)= 0.13244E+01
  rms(prec ) = 0.17220E+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 =         0.01159582
  eigenvalues    EBANDS =      -444.97041600
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.23636572 eV

  energy without entropy =      -19.24796154  energy(sigma->0) =      -19.24023100


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.67: 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    6.52: real time    2.20

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.9821929E-01  (-0.3653004E+00)
 number of electron   61.9999023 magnetization    0.2465705
 augmentation part    21.8795081 magnetization    0.1032118

 Broyden mixing:
  rms(total) = 0.49799E+00    rms(broyden)= 0.49798E+00
  rms(prec ) = 0.67535E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  0.7551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2481.11405527
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.42425867
  PAW double counting   =      4642.87019422    -5618.11303739
  entropy T*S    EENTRO =         0.02525803
  eigenvalues    EBANDS =      -460.38772370
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.13814643 eV

  energy without entropy =      -19.16340446  energy(sigma->0) =      -19.14656577


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.67: 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    6.52: real time    2.20

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.8063658E-01  (-0.6756999E-01)
 number of electron   61.9999024 magnetization   -0.0772372
 augmentation part    21.9266738 magnetization   -0.0863003

 Broyden mixing:
  rms(total) = 0.21398E+00    rms(broyden)= 0.21398E+00
  rms(prec ) = 0.34044E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9491
  0.7141  1.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.10272032
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.46521584
  PAW double counting   =      4709.75963752    -5688.48799828
  entropy T*S    EENTRO =         0.02325815
  eigenvalues    EBANDS =      -460.03313493
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21878301 eV

  energy without entropy =      -19.24204115  energy(sigma->0) =      -19.22653572


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




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


    POTLOK:  cpu time    0.51: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.04: real time    1.28
       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    5.93: real time    2.03

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1577070E-01  (-0.1265628E-01)
 number of electron   61.9999025 magnetization   -0.0253233
 augmentation part    21.9378551 magnetization   -0.0355191

 Broyden mixing:
  rms(total) = 0.85575E-01    rms(broyden)= 0.85575E-01
  rms(prec ) = 0.14671E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1397
  0.6994  0.9009  1.8188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.42398151
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.66344987
  PAW double counting   =      4781.46265097    -5764.63118482
  entropy T*S    EENTRO =         0.02319571
  eigenvalues    EBANDS =      -456.45410153
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.20301231 eV

  energy without entropy =      -19.22620802  energy(sigma->0) =      -19.21074421


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




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


    POTLOK:  cpu time    0.54: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.89: real time    1.24
       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    0.01
    --------------------------------------------
      LOOP:  cpu time    5.82: real time    1.99

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.6296148E-02  (-0.2692303E-02)
 number of electron   61.9999025 magnetization    0.0001635
 augmentation part    21.9382841 magnetization    0.0048949

 Broyden mixing:
  rms(total) = 0.35506E-01    rms(broyden)= 0.35505E-01
  rms(prec ) = 0.48340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2375
  2.4286  1.0705  0.7809  0.6702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.91712453
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.81776884
  PAW double counting   =      4827.84402610    -5813.83523773
  entropy T*S    EENTRO =         0.02319511
  eigenvalues    EBANDS =      -453.29889526
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.20930846 eV

  energy without entropy =      -19.23250357  energy(sigma->0) =      -19.21704016


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




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


    POTLOK:  cpu time    0.57: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.50: real time    1.41
       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    0.01
    --------------------------------------------
      LOOP:  cpu time    6.46: real time    2.16

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.2068024E-02  (-0.4512804E-03)
 number of electron   61.9999025 magnetization    0.0021504
 augmentation part    21.9388283 magnetization    0.0048539

 Broyden mixing:
  rms(total) = 0.10877E-01    rms(broyden)= 0.10877E-01
  rms(prec ) = 0.16019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2474
  2.6292  1.2863  0.6448  0.7480  0.9285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.10550069
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.85906512
  PAW double counting   =      4836.91880273    -5823.28212263
  entropy T*S    EENTRO =         0.02319198
  eigenvalues    EBANDS =      -452.78177202
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21137648 eV

  energy without entropy =      -19.23456847  energy(sigma->0) =      -19.21910714


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.04: real time    1.28
       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    5.99: real time    2.03

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.3718079E-03  (-0.7327944E-04)
 number of electron   61.9999025 magnetization   -0.0023487
 augmentation part    21.9391256 magnetization   -0.0010876

 Broyden mixing:
  rms(total) = 0.51154E-02    rms(broyden)= 0.51154E-02
  rms(prec ) = 0.84350E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2514
  2.6274  1.5650  0.6374  0.7411  0.8995  1.0377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.18650722
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.86634072
  PAW double counting   =      4835.10267712    -5821.26565742
  entropy T*S    EENTRO =         0.02319181
  eigenvalues    EBANDS =      -452.90875232
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21174829 eV

  energy without entropy =      -19.23494010  energy(sigma->0) =      -19.21947889


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.40: real time    1.12
       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    5.35: real time    1.87

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.2114930E-03  (-0.2324961E-04)
 number of electron   61.9999025 magnetization   -0.0009128
 augmentation part    21.9395369 magnetization   -0.0011457

 Broyden mixing:
  rms(total) = 0.23261E-02    rms(broyden)= 0.23260E-02
  rms(prec ) = 0.38266E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3372
  2.5150  2.5150  1.2415  0.9629  0.6296  0.7269  0.7691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.30066301
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.87393691
  PAW double counting   =      4832.35931949    -5818.35495183
  entropy T*S    EENTRO =         0.02319163
  eigenvalues    EBANDS =      -452.96975199
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21195978 eV

  energy without entropy =      -19.23515142  energy(sigma->0) =      -19.21969033


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




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


    POTLOK:  cpu time    0.55: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    3.78: real time    0.96
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.47: real time    1.56

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.4102755E-04  (-0.6556573E-05)
 number of electron   61.9999025 magnetization   -0.0009128
 augmentation part    21.9395369 magnetization   -0.0011457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.41063404
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.88060386
  PAW double counting   =      4831.42085547    -5817.40163191
  entropy T*S    EENTRO =         0.02319162
  eigenvalues    EBANDS =      -452.88134483
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.21200081 eV

  energy without entropy =      -19.23519243  energy(sigma->0) =      -19.21973135


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.3043       2 -31.3043       3 -31.3043       4 -51.3845       5 -51.3845
       6 -51.3845       7 -51.3845
 
 
 
 E-fermi :   2.8951     XC(G=0):  -9.3815     alpha+bet : -8.1771
   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     -12.7497      1.00000
      2     -12.7260      1.00000
      3     -12.7260      1.00000
      4     -12.6939      1.00000
      5     -12.6685      1.00000
      6     -12.6685      1.00000
      7     -12.6417      1.00000
      8     -12.6417      1.00000
      9     -12.6350      1.00000
     10     -12.6245      1.00000
     11     -12.6245      1.00000
     12     -12.6126      1.00000
     13     -12.5810      1.00000
     14     -12.5651      1.00000
     15     -12.5651      1.00000
     16      -9.3879      1.00000
     17      -8.0496      1.00000
     18      -8.0496      1.00000
     19      -7.6383      1.00000
     20      -3.9533      1.00000
     21      -3.9533      1.00000
     22      -2.2268      1.00000
     23      -0.8685      1.00000
     24      -0.8685      1.00000
     25      -0.4635      1.00000
     26       0.2576      1.00000
     27       0.9265      1.00000
     28       0.9265      1.00000
     29       1.1841      1.00000
     30       2.7267      0.99997
     31       2.7267      0.99997
     32       3.9919      0.00000
     33       4.7054      0.00000
     34       4.7054      0.00000
     35       6.5792      0.00000
     36       7.1042      0.00000
     37       7.1042      0.00000
     38       7.7707      0.00000
     39       7.7707      0.00000
     40       8.0947      0.00000
     41       8.7340      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.7502      1.00000
      2     -12.7265      1.00000
      3     -12.7265      1.00000
      4     -12.6945      1.00000
      5     -12.6691      1.00000
      6     -12.6691      1.00000
      7     -12.6423      1.00000
      8     -12.6423      1.00000
      9     -12.6356      1.00000
     10     -12.6251      1.00000
     11     -12.6251      1.00000
     12     -12.6132      1.00000
     13     -12.5816      1.00000
     14     -12.5657      1.00000
     15     -12.5657      1.00000
     16      -9.3880      1.00000
     17      -8.0496      1.00000
     18      -8.0496      1.00000
     19      -7.6383      1.00000
     20      -3.9535      1.00000
     21      -3.9535      1.00000
     22      -2.2270      1.00000
     23      -0.8688      1.00000
     24      -0.8688      1.00000
     25      -0.4638      1.00000
     26       0.2574      1.00000
     27       0.9263      1.00000
     28       0.9263      1.00000
     29       1.1839      1.00000
     30       2.7267      1.00003
     31       2.7267      1.00003
     32       3.9915      0.00000
     33       4.7048      0.00000
     34       4.7048      0.00000
     35       6.5785      0.00000
     36       7.1039      0.00000
     37       7.1039      0.00000
     38       7.7703      0.00000
     39       7.7703      0.00000
     40       8.0943      0.00000
     41       8.7333      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
-16.333   0.000   0.000   0.000   0.000  10.295   0.000   0.000
  0.000 -16.302   0.000   0.000   0.000   0.000  10.268   0.000
  0.000   0.000 -16.288   0.000   0.000   0.000   0.000  10.255
  0.000   0.000   0.000 -16.302   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.335   0.000   0.000   0.000
 10.295   0.000   0.000   0.000   0.000  -4.491   0.000   0.000
  0.000  10.268   0.000   0.000   0.000   0.000  -4.467   0.000
  0.000   0.000  10.255   0.000   0.000   0.000   0.000  -4.457
  0.000   0.000   0.000  10.268   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.297   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003
  0.000   0.000   0.000   0.000   0.000   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
-16.334   0.000   0.000   0.000   0.000  10.296   0.000   0.000
  0.000 -16.303   0.000   0.000   0.000   0.000  10.268   0.000
  0.000   0.000 -16.288   0.000   0.000   0.000   0.000  10.256
  0.000   0.000   0.000 -16.303   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.336   0.000   0.000   0.000
 10.296   0.000   0.000   0.000   0.000  -4.492   0.000   0.000
  0.000  10.268   0.000   0.000   0.000   0.000  -4.468   0.000
  0.000   0.000  10.256   0.000   0.000   0.000   0.000  -4.458
  0.000   0.000   0.000  10.268   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.298   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003
  0.000   0.000   0.000   0.000   0.000   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
  2.064   0.000   0.000   0.000   0.000   0.085   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.111   0.000   0.000
  0.000   2.060   0.000   0.000   0.000   0.000   0.079   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.136   0.000
  0.000   0.000   2.028   0.000   0.000   0.000   0.000   0.040   0.000   0.000   0.011   0.004   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.060   0.000   0.000   0.000   0.000   0.079   0.000   0.000   0.000   0.136   0.000   0.000  -0.060
  0.000   0.000   0.000   0.000   2.024   0.000   0.000   0.000   0.000   0.028   0.000   0.000   0.000   0.000   0.000   0.000
  0.085   0.000   0.000   0.000   0.000   0.111   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.187   0.000   0.000
  0.000   0.079   0.000   0.000   0.000   0.000   0.100   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.233   0.000
  0.000   0.000   0.040   0.000   0.000   0.000   0.000   0.051   0.000   0.000   0.026   0.016   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.079   0.000   0.000   0.000   0.000   0.100   0.000   0.000   0.000   0.233   0.000   0.000  -0.066
  0.000   0.000   0.000   0.000   0.028   0.000   0.000   0.000   0.000   0.027   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.011   0.000   0.000   0.000   0.000   0.026   0.000   0.000   1.461  -0.288   0.000   0.000   0.000   0.000
  0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.016   0.000   0.000  -0.288   0.140   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.136   0.000   0.000   0.000   0.000   0.233   0.000   0.000   0.000   1.012   0.000   0.000  -0.280
  0.111   0.000   0.000   0.000   0.000   0.187   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.070   0.000   0.000
  0.000   0.136   0.000   0.000   0.000   0.000   0.233   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.012   0.000
  0.000   0.000   0.000  -0.060   0.000   0.000   0.000   0.000  -0.066   0.000   0.000   0.000  -0.280   0.000   0.000   0.100
 -0.059   0.000   0.000   0.000   0.000  -0.064   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.293   0.000   0.000
  0.000  -0.060   0.000   0.000   0.000   0.000  -0.066   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.280   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.212001 eV

  energy  without entropy=      -19.235192  energy(sigma->0) =      -19.219731
 
    CHARGE:  cpu time    0.19: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.70: real time    0.70
    STRESS:  cpu time    2.43: real time    0.80
    FORCOR:  cpu time    0.50: real time    0.50
    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   826.16343   826.16343   826.16343     0.00000     0.00000     0.00000
  E(xc)    -309.82062  -309.82062  -309.82062     0.00000     0.00000     0.00000
  Local     107.52559   107.52559   107.52559     0.00000     0.00000     0.00000
  n-local   120.34443   120.34442   120.34440    -3.45904    -3.45906    -3.45904
  augment  -133.42223  -133.42224  -133.42222     0.00000     0.00000     0.00000
  Kinetic   404.33935   404.33942   404.33952   -10.33802   -10.33807   -10.33807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      24.86772    24.86772    24.86772     0.00000     0.00000     0.00000
  in kB     223.67034   223.67034   223.67034     0.00000     0.00000     0.00000
  external pressure =      223.67 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
 -----------------------------------------------------------------------------------------------
   0.933E-12 -.380E-11 -.450E-11   0.311E-13 0.115E-13 -.169E-13   0.625E-16 -.208E-16 0.278E-16   -.283E-12 -.152E-12 0.319E-12
   0.633E-13 0.907E-12 0.514E-12   0.258E-13 0.115E-13 0.169E-13   -.208E-16 0.139E-16 0.416E-16   -.204E-12 -.171E-12 0.158E-12
   0.963E-12 0.645E-13 -.545E-11   0.311E-13 0.169E-13 0.169E-13   -.347E-16 0.347E-16 -.208E-16   -.306E-12 -.235E-12 0.220E-12
   0.668E+02 0.668E+02 0.668E+02   -.697E+02 -.697E+02 -.697E+02   0.222E+01 0.222E+01 0.222E+01   -.189E-02 -.189E-02 -.189E-02
   -.668E+02 -.668E+02 0.668E+02   0.697E+02 0.697E+02 -.697E+02   -.222E+01 -.222E+01 0.222E+01   0.189E-02 0.189E-02 -.189E-02
   0.668E+02 -.668E+02 -.668E+02   -.697E+02 0.697E+02 0.697E+02   0.222E+01 -.222E+01 -.222E+01   -.189E-02 0.189E-02 0.189E-02
   -.668E+02 0.668E+02 -.668E+02   0.697E+02 -.697E+02 0.697E+02   -.222E+01 0.222E+01 -.222E+01   0.189E-02 -.189E-02 0.189E-02
 -----------------------------------------------------------------------------------------------
   0.946E-12 -.278E-11 -.961E-11   0.000E+00 -.284E-13 0.142E-13   0.000E+00 0.888E-15 -.444E-15   -.869E-12 -.550E-12 0.697E-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        -0.746194     -0.746194     -0.746194
      4.21995      4.21995      1.40665         0.746194      0.746194     -0.746194
      1.40665      4.21995      4.21995        -0.746194      0.746194      0.746194
      4.21995      1.40665      4.21995         0.746194     -0.746194      0.746194
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.68: real time    0.61


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


  FORCES: max atom, RMS     1.292447    0.976998
  FORCE total and by dimension    2.584893    0.746194


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.27: real time    0.07
     LOOP+:  cpu time   78.85: real time   26.42
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.57: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.27: 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    2.08

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.2411879E+00  (-0.7905391E+00)
 number of electron   61.9999048 magnetization    0.0000395
 augmentation part    21.9640229 magnetization   -0.0000724

 Broyden mixing:
  rms(total) = 0.50887E-01    rms(broyden)= 0.50865E-01
  rms(prec ) = 0.98303E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3613.39075264
  -1/2 Hartree   DENC   =     -2451.86411308
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.57476800
  PAW double counting   =      4831.35704139    -5817.34739409
  entropy T*S    EENTRO =         0.02319163
  eigenvalues    EBANDS =      -449.43840289
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.45314771 eV

  energy without entropy =      -19.47633934  energy(sigma->0) =      -19.46087826


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.35: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.20: real time    2.12

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.3256025E-01  (-0.4190548E-01)
 number of electron   61.9999047 magnetization   -0.0000234
 augmentation part    21.9332720 magnetization    0.0000174

 Broyden mixing:
  rms(total) = 0.21165E-01    rms(broyden)= 0.21160E-01
  rms(prec ) = 0.45721E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0211
  1.0211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3613.39075264
  -1/2 Hartree   DENC   =     -2452.60383042
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.62033830
  PAW double counting   =      4827.21034979    -5813.34346756
  entropy T*S    EENTRO =         0.02319162
  eigenvalues    EBANDS =      -448.63405100
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48570796 eV

  energy without entropy =      -19.50889959  energy(sigma->0) =      -19.49343851


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.03: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.89: real time    2.02

 eigenvalue-minimisations  :   183
 total energy-change (2. order) : 0.9915939E-03  (-0.6129814E-03)
 number of electron   61.9999047 magnetization    0.0000764
 augmentation part    21.9322521 magnetization    0.0000356

 Broyden mixing:
  rms(total) = 0.11238E-01    rms(broyden)= 0.11238E-01
  rms(prec ) = 0.22046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4783
  1.0274  1.9292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3613.39075264
  -1/2 Hartree   DENC   =     -2452.40169819
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.62772066
  PAW double counting   =      4823.36897836    -5809.14984271
  entropy T*S    EENTRO =         0.02319162
  eigenvalues    EBANDS =      -449.19482743
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48471637 eV

  energy without entropy =      -19.50790799  energy(sigma->0) =      -19.49244691


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




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


    POTLOK:  cpu time    0.51: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.02: real time    1.29
       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    5.91: real time    2.04

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.2143357E-03  (-0.1718474E-03)
 number of electron   61.9999047 magnetization   -0.0001572
 augmentation part    21.9327430 magnetization   -0.0000934

 Broyden mixing:
  rms(total) = 0.29345E-02    rms(broyden)= 0.29343E-02
  rms(prec ) = 0.53950E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5560
  2.3738  1.1471  1.1471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3613.39075264
  -1/2 Hartree   DENC   =     -2452.37308929
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.63693108
  PAW double counting   =      4819.56325032    -5805.09698775
  entropy T*S    EENTRO =         0.02319162
  eigenvalues    EBANDS =      -449.47955935
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48450204 eV

  energy without entropy =      -19.50769366  energy(sigma->0) =      -19.49223258


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




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.54: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.73: real time    1.20
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.41: real time    1.81

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1954011E-04  (-0.3600270E-04)
 number of electron   61.9999047 magnetization   -0.0001572
 augmentation part    21.9327430 magnetization   -0.0000934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3613.39075264
  -1/2 Hartree   DENC   =     -2452.57306319
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.64317331
  PAW double counting   =      4818.58632924    -5804.15902242
  entropy T*S    EENTRO =         0.02319162
  eigenvalues    EBANDS =      -449.24689147
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.48452158 eV

  energy without entropy =      -19.50771320  energy(sigma->0) =      -19.49225212


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.2294       2 -31.2294       3 -31.2294       4 -51.3966       5 -51.3966
       6 -51.3966       7 -51.3966
 
 
 
 E-fermi :   2.8331     XC(G=0):  -9.4027     alpha+bet : -8.1771
   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     -12.6668      1.00000
      2     -12.6417      1.00000
      3     -12.6417      1.00000
      4     -12.6108      1.00000
      5     -12.5870      1.00000
      6     -12.5870      1.00000
      7     -12.5609      1.00000
      8     -12.5609      1.00000
      9     -12.5543      1.00000
     10     -12.5446      1.00000
     11     -12.5446      1.00000
     12     -12.5326      1.00000
     13     -12.5093      1.00000
     14     -12.4946      1.00000
     15     -12.4946      1.00000
     16      -9.2837      1.00000
     17      -7.9857      1.00000
     18      -7.9857      1.00000
     19      -7.6000      1.00000
     20      -3.8649      1.00000
     21      -3.8649      1.00000
     22      -2.1902      1.00000
     23      -0.8001      1.00000
     24      -0.8001      1.00000
     25      -0.4889      1.00000
     26       0.3238      1.00000
     27       1.0302      1.00000
     28       1.0434      1.00000
     29       1.0434      1.00000
     30       2.6647      1.00003
     31       2.6647      1.00003
     32       4.0986      0.00000
     33       4.6797      0.00000
     34       4.6797      0.00000
     35       6.4020      0.00000
     36       7.0773      0.00000
     37       7.0773      0.00000
     38       7.6987      0.00000
     39       7.6987      0.00000
     40       8.1795      0.00000
     41       8.7167      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.6666      1.00000
      2     -12.6415      1.00000
      3     -12.6415      1.00000
      4     -12.6106      1.00000
      5     -12.5868      1.00000
      6     -12.5868      1.00000
      7     -12.5607      1.00000
      8     -12.5607      1.00000
      9     -12.5541      1.00000
     10     -12.5444      1.00000
     11     -12.5444      1.00000
     12     -12.5324      1.00000
     13     -12.5091      1.00000
     14     -12.4943      1.00000
     15     -12.4943      1.00000
     16      -9.2837      1.00000
     17      -7.9856      1.00000
     18      -7.9856      1.00000
     19      -7.6000      1.00000
     20      -3.8649      1.00000
     21      -3.8649      1.00000
     22      -2.1902      1.00000
     23      -0.8000      1.00000
     24      -0.8000      1.00000
     25      -0.4889      1.00000
     26       0.3239      1.00000
     27       1.0303      1.00000
     28       1.0435      1.00000
     29       1.0435      1.00000
     30       2.6648      0.99997
     31       2.6648      0.99997
     32       4.0986      0.00000
     33       4.6797      0.00000
     34       4.6797      0.00000
     35       6.4021      0.00000
     36       7.0774      0.00000
     37       7.0774      0.00000
     38       7.6988      0.00000
     39       7.6988      0.00000
     40       8.1796      0.00000
     41       8.7168      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
-16.264   0.000   0.000   0.000   0.000  10.231   0.000   0.000
  0.000 -16.240   0.000   0.000   0.000   0.000  10.210   0.000
  0.000   0.000 -16.229   0.000   0.000   0.000   0.000  10.200
  0.000   0.000   0.000 -16.240   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.266   0.000   0.000   0.000
 10.231   0.000   0.000   0.000   0.000  -4.433   0.000   0.000
  0.000  10.210   0.000   0.000   0.000   0.000  -4.415   0.000
  0.000   0.000  10.200   0.000   0.000   0.000   0.000  -4.407
  0.000   0.000   0.000  10.210   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.233   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
-16.264   0.000   0.000   0.000   0.000  10.231   0.000   0.000
  0.000 -16.240   0.000   0.000   0.000   0.000  10.210   0.000
  0.000   0.000 -16.229   0.000   0.000   0.000   0.000  10.200
  0.000   0.000   0.000 -16.240   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.266   0.000   0.000   0.000
 10.231   0.000   0.000   0.000   0.000  -4.433   0.000   0.000
  0.000  10.210   0.000   0.000   0.000   0.000  -4.415   0.000
  0.000   0.000  10.200   0.000   0.000   0.000   0.000  -4.407
  0.000   0.000   0.000  10.210   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.233   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
 total augmentation occupancy for first ion, spin component:           1
  2.062   0.000   0.000   0.000   0.000   0.084   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.110   0.000   0.000
  0.000   2.053   0.000   0.000   0.000   0.000   0.071   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.129   0.000
  0.000   0.000   2.024   0.000   0.000   0.000   0.000   0.035   0.000   0.000   0.007   0.008   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.053   0.000   0.000   0.000   0.000   0.071   0.000   0.000   0.000   0.129   0.000   0.000  -0.057
  0.000   0.000   0.000   0.000   2.023   0.000   0.000   0.000   0.000   0.027   0.000   0.000   0.000   0.000   0.000   0.000
  0.084   0.000   0.000   0.000   0.000   0.110   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.188   0.000   0.000
  0.000   0.071   0.000   0.000   0.000   0.000   0.091   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.222   0.000
  0.000   0.000   0.035   0.000   0.000   0.000   0.000   0.046   0.000   0.000   0.017   0.018   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.071   0.000   0.000   0.000   0.000   0.091   0.000   0.000   0.000   0.222   0.000   0.000  -0.063
  0.000   0.000   0.000   0.000   0.027   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   0.007   0.000   0.000   0.000   0.000   0.017   0.000   0.000   1.466  -0.278   0.000   0.000   0.000   0.000
  0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.018   0.000   0.000  -0.278   0.134   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.129   0.000   0.000   0.000   0.000   0.222   0.000   0.000   0.000   1.004   0.000   0.000  -0.276
  0.110   0.000   0.000   0.000   0.000   0.188   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.035   0.000   0.000
  0.000   0.129   0.000   0.000   0.000   0.000   0.222   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.004   0.000
  0.000   0.000   0.000  -0.057   0.000   0.000   0.000   0.000  -0.063   0.000   0.000   0.000  -0.276   0.000   0.000   0.098
 -0.057   0.000   0.000   0.000   0.000  -0.062   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.276   0.000   0.000
  0.000  -0.057   0.000   0.000   0.000   0.000  -0.063   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.276   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.484522 eV

  energy  without entropy=      -19.507713  energy(sigma->0) =      -19.492252
 
    CHARGE:  cpu time    0.19: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.70: real time    0.70
    STRESS:  cpu time    2.44: real time    0.81
    FORCOR:  cpu time    0.50: real time    0.50
    FORHAR:  cpu time    0.07: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   204.23113   204.23113   204.23113
  Ewald   -1204.46516 -1204.46516 -1204.46516     0.00000     0.00000     0.00000
  Hartree   817.50128   817.50128   817.50128     0.00000     0.00000     0.00000
  E(xc)    -309.50850  -309.50850  -309.50850     0.00000     0.00000     0.00000
  Local     127.01337   127.01337   127.01337     0.00000     0.00000     0.00000
  n-local   118.95324   118.95320   118.95308    -3.44177    -3.44182    -3.44180
  augment  -133.51876  -133.51875  -133.51877     0.00000    -0.00001     0.00002
  Kinetic   403.12918   403.12912   403.12897   -10.48756   -10.48758   -10.48758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      23.33563    23.33563    23.33563     0.00000     0.00000     0.00000
  in kB     209.89008   209.89008   209.89008     0.00000     0.00000     0.00000
  external pressure =      209.89 kB  Pullay stress =        0.00 kB


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

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.927E-12 -.375E-11 -.462E-11   0.533E-14 0.799E-14 0.266E-14   0.694E-17 -.208E-16 0.139E-16   -.246E-12 -.190E-12 0.495E-12
   -.590E-14 0.905E-12 0.455E-12   0.178E-13 0.577E-13 0.195E-13   0.486E-16 0.694E-16 0.000E+00   -.627E-13 -.148E-12 0.841E-13
   0.973E-12 0.631E-13 -.542E-11   0.533E-14 0.115E-13 0.124E-13   -.104E-15 0.694E-17 -.208E-16   -.116E-12 -.229E-12 0.217E-12
   0.656E+02 0.656E+02 0.656E+02   -.687E+02 -.687E+02 -.687E+02   0.255E+01 0.255E+01 0.255E+01   -.653E-03 -.653E-03 -.662E-03
   -.656E+02 -.656E+02 0.656E+02   0.687E+02 0.687E+02 -.687E+02   -.255E+01 -.255E+01 0.255E+01   0.653E-03 0.653E-03 -.662E-03
   0.656E+02 -.656E+02 -.656E+02   -.687E+02 0.687E+02 0.687E+02   0.255E+01 -.255E+01 -.255E+01   -.653E-03 0.653E-03 0.662E-03
   -.656E+02 0.656E+02 -.656E+02   0.687E+02 -.687E+02 0.687E+02   -.255E+01 0.255E+01 -.255E+01   0.653E-03 -.653E-03 0.662E-03
 -----------------------------------------------------------------------------------------------
   -.244E-05 -.244E-05 -.306E-06   0.142E-13 0.000E+00 0.142E-13   -.444E-15 0.000E+00 -.888E-15   -.484E-12 -.666E-12 0.868E-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
      1.37065      1.37065      1.37065        -0.513786     -0.513786     -0.513786
      4.25595      4.25595      1.37065         0.513786      0.513786     -0.513786
      1.37065      4.25595      4.25595        -0.513786      0.513786      0.513786
      4.25595      1.37065      4.25595         0.513786     -0.513786      0.513786
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002      0.000000
 d Force = 0.2721436E+00[ 0.222E+00, 0.322E+00]  d Energy = 0.2725208E+00-0.377E-03
 d Force = 0.2990142E+02[ 0.297E+02, 0.301E+02]  d Ewald  = 0.2991520E+02-0.138E-01


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


    POTLOK:  cpu time    0.70: real time    0.61


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


  FORCES: max atom, RMS     0.889903    0.672703
  FORCE total and by dimension    1.779805    0.513786
 Steepest descent step on ions:
 trial-energy change:   -0.272521  1 .order   -0.272144   -0.322342   -0.221946
  (g-gl).g = 0.322E+00      g.g   = 0.322E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.322E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   3.21070  (harmonic =   3.21070) maximal distance =0.11557996
 next E    =   -19.729472   (d E  =  -0.51747)


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


    WAVPRE:  cpu time    0.06: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.27: real time    0.07
     LOOP+:  cpu time   34.78: real time   13.30
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.58: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.58: 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    6.53: real time    2.18

 eigenvalue-minimisations  :   212
 total energy-change (2. order) :-0.5501990E-01  (-0.3687395E+01)
 number of electron   61.9999027 magnetization   -0.0000620
 augmentation part    22.0168320 magnetization    0.0000234

 Broyden mixing:
  rms(total) = 0.11916E+00    rms(broyden)= 0.11912E+00
  rms(prec ) = 0.22923E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3677.39032453
  -1/2 Hartree   DENC   =     -2395.56741015
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       148.93429530
  PAW double counting   =      4818.19620510    -5803.72444094
  entropy T*S    EENTRO =         0.02319186
  eigenvalues    EBANDS =      -441.64355252
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.53952194 eV

  energy without entropy =      -19.56271380  energy(sigma->0) =      -19.54725256


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.34: real time    1.36
       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    2.12

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1888492E+00  (-0.2401157E+00)
 number of electron   61.9999027 magnetization    0.0000225
 augmentation part    21.9206021 magnetization   -0.0000223

 Broyden mixing:
  rms(total) = 0.47229E-01    rms(broyden)= 0.47219E-01
  rms(prec ) = 0.10690E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0006
  1.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3677.39032453
  -1/2 Hartree   DENC   =     -2396.53766147
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.04180183
  PAW double counting   =      4807.10312630    -5792.80713023
  entropy T*S    EENTRO =         0.02319163
  eigenvalues    EBANDS =      -440.79388861
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.72837112 eV

  energy without entropy =      -19.75156275  energy(sigma->0) =      -19.73610166


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




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


    POTLOK:  cpu time    0.48: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.32: 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    6.17: real time    2.10

 eigenvalue-minimisations  :   198
 total energy-change (2. order) : 0.5041706E-02  (-0.3354883E-02)
 number of electron   61.9999027 magnetization   -0.0000610
 augmentation part    21.9169613 magnetization   -0.0000340

 Broyden mixing:
  rms(total) = 0.25777E-01    rms(broyden)= 0.25776E-01
  rms(prec ) = 0.53093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4473
  1.0297  1.8649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3677.39032453
  -1/2 Hartree   DENC   =     -2396.00360942
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.06234113
  PAW double counting   =      4798.55500933    -5783.57530734
  entropy T*S    EENTRO =         0.02319162
  eigenvalues    EBANDS =      -442.02714416
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.72332941 eV

  energy without entropy =      -19.74652103  energy(sigma->0) =      -19.73105995


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




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


    POTLOK:  cpu time    0.51: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.31: real time    1.36
       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    6.20: real time    2.11

 eigenvalue-minimisations  :   198
 total energy-change (2. order) : 0.1333646E-02  (-0.8556030E-03)
 number of electron   61.9999027 magnetization    0.0001324
 augmentation part    21.9168763 magnetization    0.0000754

 Broyden mixing:
  rms(total) = 0.66770E-02    rms(broyden)= 0.66766E-02
  rms(prec ) = 0.12993E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5488
  2.3917  1.1274  1.1274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3677.39032453
  -1/2 Hartree   DENC   =     -2395.93713231
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.08602460
  PAW double counting   =      4789.98576823    -5774.53358436
  entropy T*S    EENTRO =         0.02319162
  eigenvalues    EBANDS =      -442.58845297
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.72199577 eV

  energy without entropy =      -19.74518739  energy(sigma->0) =      -19.72972631


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




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


    POTLOK:  cpu time    0.54: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.69: real time    1.18
       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    0.01
    --------------------------------------------
      LOOP:  cpu time    5.62: real time    1.94

 eigenvalue-minimisations  :   166
 total energy-change (2. order) :-0.1155189E-03  (-0.1761204E-03)
 number of electron   61.9999027 magnetization   -0.0000677
 augmentation part    21.9161186 magnetization    0.0000488

 Broyden mixing:
  rms(total) = 0.22539E-02    rms(broyden)= 0.22536E-02
  rms(prec ) = 0.36457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4581
  2.5544  1.2096  1.2096  0.8590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3677.39032453
  -1/2 Hartree   DENC   =     -2396.39353828
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.09838356
  PAW double counting   =      4787.81977422    -5772.39850812
  entropy T*S    EENTRO =         0.02319162
  eigenvalues    EBANDS =      -442.11360371
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.72211129 eV

  energy without entropy =      -19.74530291  energy(sigma->0) =      -19.72984183


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




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


    POTLOK:  cpu time    0.57: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    3.94: real time    1.01
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.65: real time    1.63

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.6495620E-06  (-0.7666477E-05)
 number of electron   61.9999027 magnetization   -0.0000677
 augmentation part    21.9161186 magnetization    0.0000488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3677.39032453
  -1/2 Hartree   DENC   =     -2396.38321168
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.09870282
  PAW double counting   =      4787.11207456    -5771.62247096
  entropy T*S    EENTRO =         0.02319162
  eigenvalues    EBANDS =      -442.19258642
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -19.72211064 eV

  energy without entropy =      -19.74530226  energy(sigma->0) =      -19.72984118


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.0979       2 -31.0979       3 -31.0979       4 -51.4371       5 -51.4371
       6 -51.4371       7 -51.4371
 
 
 
 E-fermi :   2.7482     XC(G=0):  -9.4543     alpha+bet : -8.1771
   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     -12.5108      1.00000
      2     -12.4860      1.00000
      3     -12.4860      1.00000
      4     -12.4598      1.00000
      5     -12.4369      1.00000
      6     -12.4369      1.00000
      7     -12.4152      1.00000
      8     -12.4152      1.00000
      9     -12.4101      1.00000
     10     -12.3990      1.00000
     11     -12.3990      1.00000
     12     -12.3893      1.00000
     13     -12.3859      1.00000
     14     -12.3756      1.00000
     15     -12.3756      1.00000
     16      -9.0799      1.00000
     17      -7.8361      1.00000
     18      -7.8361      1.00000
     19      -7.5371      1.00000
     20      -3.6617      1.00000
     21      -3.6617      1.00000
     22      -2.2194      1.00000
     23      -0.6617      1.00000
     24      -0.6617      1.00000
     25      -0.4687      1.00000
     26       0.5221      1.00000
     27       0.6688      1.00000
     28       1.2789      1.00000
     29       1.2789      1.00000
     30       2.5798      1.00001
     31       2.5798      1.00001
     32       4.3108      0.00000
     33       4.5962      0.00000
     34       4.5962      0.00000
     35       5.9276      0.00000
     36       7.0069      0.00000
     37       7.0069      0.00000
     38       7.4865      0.00000
     39       7.4865      0.00000
     40       8.2640      0.00000
     41       8.7482      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5107      1.00000
      2     -12.4859      1.00000
      3     -12.4859      1.00000
      4     -12.4598      1.00000
      5     -12.4368      1.00000
      6     -12.4368      1.00000
      7     -12.4151      1.00000
      8     -12.4151      1.00000
      9     -12.4100      1.00000
     10     -12.3989      1.00000
     11     -12.3989      1.00000
     12     -12.3892      1.00000
     13     -12.3858      1.00000
     14     -12.3755      1.00000
     15     -12.3755      1.00000
     16      -9.0799      1.00000
     17      -7.8361      1.00000
     18      -7.8361      1.00000
     19      -7.5371      1.00000
     20      -3.6617      1.00000
     21      -3.6617      1.00000
     22      -2.2194      1.00000
     23      -0.6617      1.00000
     24      -0.6617      1.00000
     25      -0.4687      1.00000
     26       0.5222      1.00000
     27       0.6688      1.00000
     28       1.2789      1.00000
     29       1.2789      1.00000
     30       2.5798      0.99999
     31       2.5798      0.99999
     32       4.3108      0.00000
     33       4.5962      0.00000
     34       4.5962      0.00000
     35       5.9277      0.00000
     36       7.0069      0.00000
     37       7.0069      0.00000
     38       7.4866      0.00000
     39       7.4866      0.00000
     40       8.2640      0.00000
     41       8.7483      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
-16.138   0.000   0.000   0.000   0.000  10.114   0.000   0.000
  0.000 -16.134   0.000   0.000   0.000   0.000  10.111   0.000
  0.000   0.000 -16.131   0.000   0.000   0.000   0.000  10.109
  0.000   0.000   0.000 -16.134   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.140   0.000   0.000   0.000
 10.114   0.000   0.000   0.000   0.000  -4.327   0.000   0.000
  0.000  10.111   0.000   0.000   0.000   0.000  -4.325   0.000
  0.000   0.000  10.109   0.000   0.000   0.000   0.000  -4.324
  0.000   0.000   0.000  10.111   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.117   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   0.001   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
-16.138   0.000   0.000   0.000   0.000  10.114   0.000   0.000
  0.000 -16.134   0.000   0.000   0.000   0.000  10.111   0.000
  0.000   0.000 -16.131   0.000   0.000   0.000   0.000  10.109
  0.000   0.000   0.000 -16.134   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.140   0.000   0.000   0.000
 10.114   0.000   0.000   0.000   0.000  -4.327   0.000   0.000
  0.000  10.111   0.000   0.000   0.000   0.000  -4.325   0.000
  0.000   0.000  10.109   0.000   0.000   0.000   0.000  -4.324
  0.000   0.000   0.000  10.111   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.116   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   0.001   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  2.057   0.000   0.000   0.000   0.000   0.080   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.106   0.000   0.000
  0.000   2.040   0.000   0.000   0.000   0.000   0.055   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.111   0.000
  0.000   0.000   2.018   0.000   0.000   0.000   0.000   0.027   0.000   0.000  -0.001   0.015   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.040   0.000   0.000   0.000   0.000   0.055   0.000   0.000   0.000   0.111   0.000   0.000  -0.050
  0.000   0.000   0.000   0.000   2.019   0.000   0.000   0.000   0.000   0.024   0.000   0.000   0.000   0.000   0.000   0.000
  0.080   0.000   0.000   0.000   0.000   0.107   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.185   0.000   0.000
  0.000   0.055   0.000   0.000   0.000   0.000   0.072   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.194   0.000
  0.000   0.000   0.027   0.000   0.000   0.000   0.000   0.036   0.000   0.000   0.000   0.020   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.055   0.000   0.000   0.000   0.000   0.072   0.000   0.000   0.000   0.194   0.000   0.000  -0.054
  0.000   0.000   0.000   0.000   0.024   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  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.480  -0.253   0.000   0.000   0.000   0.000
  0.000   0.000   0.015   0.000   0.000   0.000   0.000   0.020   0.000   0.000  -0.253   0.118   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.111   0.000   0.000   0.000   0.000   0.194   0.000   0.000   0.000   0.982   0.000   0.000  -0.263
  0.106   0.000   0.000   0.000   0.000   0.185   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.948   0.000   0.000
  0.000   0.111   0.000   0.000   0.000   0.000   0.194   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.982   0.000
  0.000   0.000   0.000  -0.050   0.000   0.000   0.000   0.000  -0.054   0.000   0.000   0.000  -0.263   0.000   0.000   0.092
 -0.051   0.000   0.000   0.000   0.000  -0.055   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.236   0.000   0.000
  0.000  -0.050   0.000   0.000   0.000   0.000  -0.054   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.263   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -19.722111 eV

  energy  without entropy=      -19.745302  energy(sigma->0) =      -19.729841
 
    CHARGE:  cpu time    0.19: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.70: real time    0.70
    STRESS:  cpu time    2.44: real time    0.81
    FORCOR:  cpu time    0.50: real time    0.50
    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   -1225.79804 -1225.79804 -1225.79804     0.00000     0.00000     0.00000
  Hartree   798.78437   798.78437   798.78437     0.00000     0.00000     0.00000
  E(xc)    -308.77295  -308.77295  -308.77295     0.00000     0.00000     0.00000
  Local     169.33392   169.33392   169.33392     0.00000     0.00000     0.00000
  n-local   116.73854   116.73850   116.73838    -3.38539    -3.38538    -3.38538
  augment  -133.77030  -133.77031  -133.77027     0.00000    -0.00001     0.00002
  Kinetic   400.44300   400.44288   400.44257   -10.86064   -10.86078   -10.86074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      21.18943    21.18943    21.18943     0.00000     0.00000     0.00000
  in kB     190.58630   190.58630   190.58630     0.00000     0.00000     0.00000
  external pressure =      190.59 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
 -----------------------------------------------------------------------------------------------
   0.978E-12 -.367E-11 -.470E-11   -.178E-14 0.888E-14 -.444E-14   0.139E-16 0.347E-16 0.000E+00   -.154E-12 -.181E-12 0.396E-12
   0.475E-13 0.903E-12 0.481E-12   0.444E-14 0.178E-14 0.124E-13   0.000E+00 -.278E-16 0.694E-17   -.104E-12 -.178E-12 0.201E-12
   0.913E-12 0.552E-13 -.522E-11   0.124E-13 0.178E-13 0.195E-13   -.139E-16 0.278E-16 0.278E-16   -.225E-12 -.175E-12 0.161E-12
   0.620E+02 0.620E+02 0.620E+02   -.650E+02 -.650E+02 -.650E+02   0.302E+01 0.302E+01 0.302E+01   -.274E-02 -.274E-02 -.275E-02
   -.620E+02 -.620E+02 0.620E+02   0.650E+02 0.650E+02 -.650E+02   -.302E+01 -.302E+01 0.302E+01   0.274E-02 0.274E-02 -.275E-02
   0.620E+02 -.620E+02 -.620E+02   -.650E+02 0.650E+02 0.650E+02   0.302E+01 -.302E+01 -.302E+01   -.274E-02 0.274E-02 0.275E-02
   -.620E+02 0.620E+02 -.620E+02   0.650E+02 -.650E+02 0.650E+02   -.302E+01 0.302E+01 -.302E+01   0.274E-02 -.274E-02 0.275E-02
 -----------------------------------------------------------------------------------------------
   -.754E-07 -.754E-07 0.289E-09   0.000E+00 -.142E-13 0.426E-13   0.000E+00 0.888E-15 0.133E-14   -.580E-12 -.592E-12 0.755E-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
      1.29107      1.29107      1.29107         0.013978      0.013978      0.013978
      4.33553      4.33553      1.29107        -0.013978     -0.013978      0.013978
      1.29107      4.33553      4.33553         0.013978     -0.013978     -0.013978
      4.33553      1.29107      4.33553        -0.013978      0.013978     -0.013978
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.2386526E+00[-0.133E-01, 0.491E+00]  d Energy = 0.2375891E+00 0.106E-02
 d Force = 0.6383227E+02[ 0.621E+02, 0.656E+02]  d Ewald  = 0.6399957E+02-0.167E+00


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


    POTLOK:  cpu time    0.69: real time    0.61


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


  FORCES: max atom, RMS     0.024211    0.018302
  FORCE total and by dimension    0.048423    0.013978


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   40.18: real time   15.06
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  48369. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      895. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      217. kBytes
   wavefun   :     3075. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      154.653
                            User time (sec):      153.490
                          System time (sec):        1.164
                         Elapsed time (sec):       55.374
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        68682
                          Major page faults:           44
                 Voluntary context switches:          664
