 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=     40
   number of dos      NEDOS =    301   number of ions     NIONS =      7
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3410
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               3   4
 NGX,Y,Z   is equivalent  to a cutoff of   7.09,  7.09,  7.09 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  14.18, 14.18, 14.18 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
 SYSTEM =  unknown system                          
 POSCAR =  Ga3 As4                                 

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

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

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

  Mass of Ions in am
   POMASS =  69.72 74.92
  Ionic Valenz
   ZVAL   =  13.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =      61.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.63E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.45       171.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.145351  2.164400 17.848527  1.311830
  Thomas-Fermi vector in A             =   2.282040
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


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


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


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

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


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


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


 k-point  1 :  0.25000.25000.2500  plane waves:    2238

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

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

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

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


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

   base      :    30000. kBytes
   nonl-proj :      895. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      217. kBytes
   wavefun   :     3000. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 17   NGY = 17   NGZ = 17
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   4913 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   59.0000000 magnetization    7.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3119 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    1.12: real time    0.95
    SETDIJ:  cpu time    0.23: real time    0.23
     EDDAV:  cpu time    5.21: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    6.57: real time    2.51

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.4464898E+03  (-0.2074379E+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 =         0.00645480
  eigenvalues    EBANDS =        20.76092551
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       446.48983477 eV

  energy without entropy =      446.48337997  energy(sigma->0) =      446.48768317


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




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


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

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3998983E+03  (-0.3810633E+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 =        -0.06234756
  eigenvalues    EBANDS =      -379.06856572
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =        46.59154117 eV

  energy without entropy =       46.65388873  energy(sigma->0) =       46.61232369


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




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


     EDDAV:  cpu time    5.18: real time    1.32
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.19: real time    1.32

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.6539562E+02  (-0.6440662E+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 =        -0.05603413
  eigenvalues    EBANDS =      -444.47050261
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -18.80408229 eV

  energy without entropy =      -18.74804815  energy(sigma->0) =      -18.78540424


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




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


     EDDAV:  cpu time    5.18: real time    1.31
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.19: real time    1.32

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3107393E+01  (-0.3100765E+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 =        -0.05641696
  eigenvalues    EBANDS =      -447.57751282
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -21.91147532 eV

  energy without entropy =      -21.85505836  energy(sigma->0) =      -21.89266967


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




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


     EDDAV:  cpu time    4.89: real time    1.23
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.13: real time    1.36

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.5378111E-01  (-0.5376784E-01)
 number of electron   60.9999023 magnetization    1.6723574
 augmentation part    21.7951873 magnetization    0.6486628

 Broyden mixing:
  rms(total) = 0.12586E+01    rms(broyden)= 0.12496E+01
  rms(prec ) = 0.15474E+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 =        -0.05641847
  eigenvalues    EBANDS =      -447.63129241
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -21.96525643 eV

  energy without entropy =      -21.90883795  energy(sigma->0) =      -21.94645027


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.64: 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    6.50: real time    2.19

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.5694123E-02  (-0.2283583E+00)
 number of electron   60.9999023 magnetization    1.2133337
 augmentation part    21.9202235 magnetization    0.0497604

 Broyden mixing:
  rms(total) = 0.48235E+00    rms(broyden)= 0.48235E+00
  rms(prec ) = 0.63067E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  0.7464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2480.91262334
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.47533317
  PAW double counting   =      4629.99708319    -5604.41120218
  entropy T*S    EENTRO =        -0.03941576
  eigenvalues    EBANDS =      -461.22569639
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -21.95956230 eV

  energy without entropy =      -21.92014654  energy(sigma->0) =      -21.94642372


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.71: real time    1.45
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.57: real time    2.21

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.8817715E-01  (-0.4444329E-01)
 number of electron   60.9999024 magnetization    1.0608509
 augmentation part    21.9600699 magnetization   -0.1415960

 Broyden mixing:
  rms(total) = 0.19370E+00    rms(broyden)= 0.19370E+00
  rms(prec ) = 0.31637E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9288
  0.7142  1.1435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.41483548
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.47827982
  PAW double counting   =      4686.92480641    -5664.39362425
  entropy T*S    EENTRO =        -0.03095585
  eigenvalues    EBANDS =      -460.76836911
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.04773945 eV

  energy without entropy =      -22.01678360  energy(sigma->0) =      -22.03742084


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.74: real time    1.20
       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    5.63: real time    1.95

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1687042E-01  (-0.1250310E-01)
 number of electron   60.9999025 magnetization    1.1151513
 augmentation part    21.9733609 magnetization   -0.0892784

 Broyden mixing:
  rms(total) = 0.77144E-01    rms(broyden)= 0.77144E-01
  rms(prec ) = 0.12963E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1497
  0.7000  0.8852  1.8638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.43558617
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.65948939
  PAW double counting   =      4755.02866934    -5736.73670900
  entropy T*S    EENTRO =        -0.03276000
  eigenvalues    EBANDS =      -457.67093162
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.03086904 eV

  energy without entropy =      -21.99810904  energy(sigma->0) =      -22.01994904


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




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


    POTLOK:  cpu time    0.54: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.07: real time    1.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.01: real time    2.04

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.6574672E-02  (-0.2623990E-02)
 number of electron   60.9999025 magnetization    1.1405971
 augmentation part    21.9738520 magnetization   -0.0674685

 Broyden mixing:
  rms(total) = 0.30421E-01    rms(broyden)= 0.30421E-01
  rms(prec ) = 0.44029E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2296
  2.4151  1.0315  0.7967  0.6751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.71905950
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.77737454
  PAW double counting   =      4793.05414853    -5777.20006319
  entropy T*S    EENTRO =        -0.03191561
  eigenvalues    EBANDS =      -455.07488750
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.03744371 eV

  energy without entropy =      -22.00552810  energy(sigma->0) =      -22.02680517


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     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    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    6.20: real time    2.08

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1893717E-02  (-0.4089937E-03)
 number of electron   60.9999025 magnetization    1.1397406
 augmentation part    21.9738330 magnetization   -0.0675194

 Broyden mixing:
  rms(total) = 0.10696E-01    rms(broyden)= 0.10696E-01
  rms(prec ) = 0.15773E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2426
  2.6223  0.6466  0.7490  0.9255  1.2694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2477.91582766
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.81400980
  PAW double counting   =      4801.20096113    -5785.74122771
  entropy T*S    EENTRO =        -0.03177156
  eigenvalues    EBANDS =      -454.52244043
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.03933742 eV

  energy without entropy =      -22.00756586  energy(sigma->0) =      -22.02874690


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.17: real time    1.31
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    6.13: real time    2.07

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.3696419E-03  (-0.7594331E-04)
 number of electron   60.9999025 magnetization    1.1333708
 augmentation part    21.9737399 magnetization   -0.0743388

 Broyden mixing:
  rms(total) = 0.45148E-02    rms(broyden)= 0.45148E-02
  rms(prec ) = 0.75412E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2614
  2.6305  1.6044  0.6385  0.7407  0.9148  1.0396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.01500842
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.82401285
  PAW double counting   =      4800.33222816    -5784.74042480
  entropy T*S    EENTRO =        -0.03184823
  eigenvalues    EBANDS =      -454.56562564
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.03970707 eV

  energy without entropy =      -22.00785884  energy(sigma->0) =      -22.02909099


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




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


    POTLOK:  cpu time    0.56: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.11: real time    1.04
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time    5.08: real time    1.79

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1624754E-03  (-0.1892963E-04)
 number of electron   60.9999025 magnetization    1.1341134
 augmentation part    21.9741708 magnetization   -0.0734864

 Broyden mixing:
  rms(total) = 0.21127E-02    rms(broyden)= 0.21126E-02
  rms(prec ) = 0.36370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3164
  2.5983  2.2988  1.2144  0.6326  0.9508  0.7346  0.7855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.10561017
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.83046831
  PAW double counting   =      4798.24275750    -5782.50809060
  entropy T*S    EENTRO =        -0.03182070
  eigenvalues    EBANDS =      -454.62453290
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.03986954 eV

  energy without entropy =      -22.00804884  energy(sigma->0) =      -22.02926264


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




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


    POTLOK:  cpu time    0.57: real time    0.48
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    3.62: real time    0.92
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.33: real time    1.53

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.4384417E-04  (-0.6299512E-05)
 number of electron   60.9999025 magnetization    1.1341134
 augmentation part    21.9741708 magnetization   -0.0734864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3583.47555494
  -1/2 Hartree   DENC   =     -2478.20645901
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.83648820
  PAW double counting   =      4797.32321321    -5781.56603660
  entropy T*S    EENTRO =        -0.03181283
  eigenvalues    EBANDS =      -454.55226538
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.03991339 eV

  energy without entropy =      -22.00810056  energy(sigma->0) =      -22.02930911


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.2428       2 -31.2428       3 -31.2428       4 -51.6581       5 -51.6581
       6 -51.6581       7 -51.6581
 
 
 
 E-fermi :   2.7956     XC(G=0):  -9.2738     alpha+bet : -8.1231
   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     -12.7118      1.00000
      2     -12.6882      1.00000
      3     -12.6882      1.00000
      4     -12.6538      1.00000
      5     -12.6252      1.00000
      6     -12.6252      1.00000
      7     -12.5972      1.00000
      8     -12.5972      1.00000
      9     -12.5912      1.00000
     10     -12.5794      1.00000
     11     -12.5794      1.00000
     12     -12.5668      1.00000
     13     -12.5380      1.00000
     14     -12.5220      1.00000
     15     -12.5220      1.00000
     16      -9.4824      1.00000
     17      -8.1834      1.00000
     18      -8.1834      1.00000
     19      -7.8061      1.00000
     20      -3.9550      1.00000
     21      -3.9550      1.00000
     22      -2.2636      1.00000
     23      -0.8682      1.00000
     24      -0.8682      1.00000
     25      -0.5866      1.00000
     26       0.2283      1.00000
     27       0.8516      1.00000
     28       0.8516      1.00000
     29       1.0309      1.00000
     30       2.5284      1.03383
     31       2.5284      1.03383
     32       4.0172      0.00000
     33       4.7723      0.00000
     34       4.7723      0.00000
     35       6.6238      0.00000
     36       7.1074      0.00000
     37       7.1074      0.00000
     38       7.7749      0.00000
     39       7.7749      0.00000
     40       8.0880      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.7007      1.00000
      2     -12.6778      1.00000
      3     -12.6778      1.00000
      4     -12.6453      1.00000
      5     -12.6189      1.00000
      6     -12.6189      1.00000
      7     -12.5920      1.00000
      8     -12.5920      1.00000
      9     -12.5860      1.00000
     10     -12.5749      1.00000
     11     -12.5749      1.00000
     12     -12.5626      1.00000
     13     -12.5351      1.00000
     14     -12.5194      1.00000
     15     -12.5194      1.00000
     16      -9.3306      1.00000
     17      -8.0136      1.00000
     18      -8.0136      1.00000
     19      -7.6116      1.00000
     20      -3.8712      1.00000
     21      -3.8712      1.00000
     22      -2.1437      1.00000
     23      -0.7680      1.00000
     24      -0.7680      1.00000
     25      -0.3593      1.00000
     26       0.3339      1.00000
     27       0.9995      1.00000
     28       0.9995      1.00000
     29       1.2943      1.00000
     30       2.8036      0.46617
     31       2.8036      0.46616
     32       4.1107      0.00000
     33       4.8469      0.00000
     34       4.8469      0.00000
     35       6.7269      0.00000
     36       7.2052      0.00000
     37       7.2052      0.00000
     38       7.8835      0.00000
     39       7.8835      0.00000
     40       8.2015      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
-16.299   0.000   0.000   0.000   0.000  10.265   0.000   0.000
  0.000 -16.269   0.000   0.000   0.000   0.000  10.239   0.000
  0.000   0.000 -16.254   0.000   0.000   0.000   0.000  10.226
  0.000   0.000   0.000 -16.269   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.298   0.000   0.000   0.000
 10.265   0.000   0.000   0.000   0.000  -4.467   0.000   0.000
  0.000  10.239   0.000   0.000   0.000   0.000  -4.444   0.000
  0.000   0.000  10.226   0.000   0.000   0.000   0.000  -4.434
  0.000   0.000   0.000  10.239   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.265   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
-16.294   0.000   0.000   0.000   0.000  10.261   0.000   0.000
  0.000 -16.265   0.000   0.000   0.000   0.000  10.235   0.000
  0.000   0.000 -16.252   0.000   0.000   0.000   0.000  10.223
  0.000   0.000   0.000 -16.265   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.296   0.000   0.000   0.000
 10.261   0.000   0.000   0.000   0.000  -4.462   0.000   0.000
  0.000  10.235   0.000   0.000   0.000   0.000  -4.439   0.000
  0.000   0.000  10.223   0.000   0.000   0.000   0.000  -4.430
  0.000   0.000   0.000  10.235   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.263   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.002   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.058   0.000   0.000   0.000   0.000   0.079   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.115   0.000   0.000
  0.000   2.055   0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.131   0.000
  0.000   0.000   2.024   0.000   0.000   0.000   0.000   0.035   0.000   0.000   0.009   0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.055   0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.000   0.131   0.000   0.000  -0.060
  0.000   0.000   0.000   0.000   2.021   0.000   0.000   0.000   0.000   0.026   0.000   0.000   0.000   0.000   0.000   0.000
  0.079   0.000   0.000   0.000   0.000   0.102   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.193   0.000   0.000
  0.000   0.074   0.000   0.000   0.000   0.000   0.093   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.223   0.000
  0.000   0.000   0.035   0.000   0.000   0.000   0.000   0.045   0.000   0.000   0.022   0.013   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.074   0.000   0.000   0.000   0.000   0.093   0.000   0.000   0.000   0.223   0.000   0.000  -0.067
  0.000   0.000   0.000   0.000   0.026   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   0.009   0.000   0.000   0.000   0.000   0.022   0.000   0.000   1.450  -0.291   0.000   0.000   0.000   0.000
  0.000   0.000   0.003   0.000   0.000   0.000   0.000   0.013   0.000   0.000  -0.291   0.138   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.131   0.000   0.000   0.000   0.000   0.223   0.000   0.000   0.000   0.966   0.000   0.000  -0.276
  0.115   0.000   0.000   0.000   0.000   0.193   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.052   0.000   0.000
  0.000   0.131   0.000   0.000   0.000   0.000   0.223   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.966   0.000
  0.000   0.000   0.000  -0.060   0.000   0.000   0.000   0.000  -0.067   0.000   0.000   0.000  -0.276   0.000   0.000   0.100
 -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  -0.291   0.000   0.000
  0.000  -0.060   0.000   0.000   0.000   0.000  -0.067   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.276   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.002   0.000   0.000   0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.007   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.001   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   0.005   0.000   0.000   0.000   0.007   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
  0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.005   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.013   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.013   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000  -0.008  -0.003   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.013   0.000   0.000   0.000   0.021   0.000   0.000  -0.003
  0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.012   0.000   0.000
  0.000   0.007   0.000   0.000   0.000   0.000   0.013   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.021   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  -0.003   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.039913 eV

  energy  without entropy=      -22.008101  energy(sigma->0) =      -22.029309
 
    CHARGE:  cpu time    0.20: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.69: real time    0.69
    STRESS:  cpu time    2.75: real time    0.87
    FORCOR:  cpu time    0.65: real time    0.65
    FORHAR:  cpu time    0.14: real time    0.14
    MIXING:  cpu time    0.07: real time    0.03

  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   826.09618   826.09618   826.09618     0.00000     0.00000     0.00000
  E(xc)    -306.42103  -306.42103  -306.42103     0.00000     0.00000     0.00000
  Local     110.56548   110.56548   110.56548     0.00000     0.00000     0.00000
  n-local   115.92832   115.92834   115.92833    -2.41942    -2.41943    -2.41942
  augment  -133.92216  -133.92216  -133.92216    -0.00001     0.00001    -0.00001
  Kinetic   395.18677   395.18677   395.18676    -6.94094    -6.94093    -6.94094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      17.17127    17.17127    17.17127     0.00000     0.00000     0.00000
  in kB     154.44538   154.44538   154.44538     0.00000     0.00000     0.00000
  external pressure =      154.45 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
 -----------------------------------------------------------------------------------------------
   0.856E-12 -.379E-11 -.455E-11   0.311E-13 0.115E-13 -.169E-13   -.139E-16 -.208E-16 0.694E-17   -.185E-12 -.951E-13 0.364E-12
   0.513E-15 0.909E-12 0.467E-12   0.258E-13 0.115E-13 0.169E-13   0.694E-17 -.278E-16 -.139E-16   -.201E-12 -.159E-12 0.189E-12
   0.861E-12 0.592E-13 -.548E-11   0.311E-13 0.169E-13 0.169E-13   0.694E-17 0.000E+00 -.278E-16   -.196E-12 -.209E-12 0.235E-12
   0.674E+02 0.674E+02 0.674E+02   -.697E+02 -.697E+02 -.697E+02   0.170E+01 0.170E+01 0.170E+01   -.212E-02 -.212E-02 -.213E-02
   -.674E+02 -.674E+02 0.674E+02   0.697E+02 0.697E+02 -.697E+02   -.170E+01 -.170E+01 0.170E+01   0.212E-02 0.212E-02 -.213E-02
   0.674E+02 -.674E+02 -.674E+02   -.697E+02 0.697E+02 0.697E+02   0.170E+01 -.170E+01 -.170E+01   -.212E-02 0.212E-02 0.213E-02
   -.674E+02 0.674E+02 -.674E+02   0.697E+02 -.697E+02 0.697E+02   -.170E+01 0.170E+01 -.170E+01   0.212E-02 -.212E-02 0.213E-02
 -----------------------------------------------------------------------------------------------
   0.159E-11 -.270E-11 -.939E-11   0.000E+00 -.284E-13 0.142E-13   0.444E-15 -.666E-15 -.444E-15   -.615E-12 -.519E-12 0.893E-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        -0.583797     -0.583797     -0.583797
      4.21995      4.21995      1.40665         0.583797      0.583797     -0.583797
      1.40665      4.21995      4.21995        -0.583797      0.583797      0.583797
      4.21995      1.40665      4.21995         0.583797     -0.583797      0.583797
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.97: real time    0.81


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


  FORCES: max atom, RMS     1.011166    0.764369
  FORCE total and by dimension    2.022331    0.583797


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.37: real time    0.10
     LOOP+:  cpu time   79.55: real time   27.26
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.64: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.79: real time    1.46
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.80: real time    2.21

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1502416E+00  (-0.4642786E+00)
 number of electron   60.9999029 magnetization    1.1390076
 augmentation part    21.9930822 magnetization   -0.0752866

 Broyden mixing:
  rms(total) = 0.36482E-01    rms(broyden)= 0.36465E-01
  rms(prec ) = 0.67050E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3606.91928469
  -1/2 Hartree   DENC   =     -2457.37721702
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.60306115
  PAW double counting   =      4797.14714204    -5781.39486755
  entropy T*S    EENTRO =        -0.03125607
  eigenvalues    EBANDS =      -451.85020298
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.19011118 eV

  energy without entropy =      -22.15885511  energy(sigma->0) =      -22.17969249


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.54: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.39: real time    2.16

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.2062865E-01  (-0.2435302E-01)
 number of electron   60.9999028 magnetization    1.1393237
 augmentation part    21.9720452 magnetization   -0.0745105

 Broyden mixing:
  rms(total) = 0.15502E-01    rms(broyden)= 0.15498E-01
  rms(prec ) = 0.32533E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8397
  0.8397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3606.91928469
  -1/2 Hartree   DENC   =     -2457.85687432
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.63434102
  PAW double counting   =      4793.40083857    -5777.72728743
  entropy T*S    EENTRO =        -0.03126226
  eigenvalues    EBANDS =      -451.34372467
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21073982 eV

  energy without entropy =      -22.17947756  energy(sigma->0) =      -22.20031907


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.09: real time    1.29
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.96: real time    2.04

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.3353263E-03  (-0.3480510E-03)
 number of electron   60.9999028 magnetization    1.1394530
 augmentation part    21.9713004 magnetization   -0.0746745

 Broyden mixing:
  rms(total) = 0.85118E-02    rms(broyden)= 0.85116E-02
  rms(prec ) = 0.16923E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0602
  0.8230  1.2974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3606.91928469
  -1/2 Hartree   DENC   =     -2457.67824562
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.63836612
  PAW double counting   =      4790.52381092    -5774.61057530
  entropy T*S    EENTRO =        -0.03125962
  eigenvalues    EBANDS =      -451.76573027
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21040450 eV

  energy without entropy =      -22.17914488  energy(sigma->0) =      -22.19998462


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.07: 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    5.96: real time    2.04

 eigenvalue-minimisations  :   168
 total energy-change (2. order) : 0.1630395E-03  (-0.9077481E-04)
 number of electron   60.9999028 magnetization    1.1393587
 augmentation part    21.9716817 magnetization   -0.0746621

 Broyden mixing:
  rms(total) = 0.37220E-02    rms(broyden)= 0.37219E-02
  rms(prec ) = 0.49974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2448
  2.0341  1.0031  0.6971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3606.91928469
  -1/2 Hartree   DENC   =     -2457.62255377
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.64420046
  PAW double counting   =      4787.46152196    -5771.36809727
  entropy T*S    EENTRO =        -0.03127345
  eigenvalues    EBANDS =      -452.00726865
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21024146 eV

  energy without entropy =      -22.17896801  energy(sigma->0) =      -22.19981697


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




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


    POTLOK:  cpu time    0.54: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.05: real time    1.28
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    5.74: real time    1.91

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.3512240E-04  (-0.2143552E-04)
 number of electron   60.9999028 magnetization    1.1393587
 augmentation part    21.9716817 magnetization   -0.0746621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3606.91928469
  -1/2 Hartree   DENC   =     -2457.67911269
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.64641542
  PAW double counting   =      4786.97526362    -5770.88247858
  entropy T*S    EENTRO =        -0.03126667
  eigenvalues    EBANDS =      -451.95232695
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.21027658 eV

  energy without entropy =      -22.17900991  energy(sigma->0) =      -22.19985436


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.1946       2 -31.1946       3 -31.1946       4 -51.6648       5 -51.6648
       6 -51.6648       7 -51.6648
 
 
 
 E-fermi :   2.7445     XC(G=0):  -9.2916     alpha+bet : -8.1231
   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     -12.6574      1.00000
      2     -12.6321      1.00000
      3     -12.6321      1.00000
      4     -12.5989      1.00000
      5     -12.5723      1.00000
      6     -12.5723      1.00000
      7     -12.5445      1.00000
      8     -12.5445      1.00000
      9     -12.5385      1.00000
     10     -12.5276      1.00000
     11     -12.5276      1.00000
     12     -12.5151      1.00000
     13     -12.4912      1.00000
     14     -12.4761      1.00000
     15     -12.4761      1.00000
     16      -9.4017      1.00000
     17      -8.1348      1.00000
     18      -8.1348      1.00000
     19      -7.7751      1.00000
     20      -3.8883      1.00000
     21      -3.8883      1.00000
     22      -2.2399      1.00000
     23      -0.8176      1.00000
     24      -0.8176      1.00000
     25      -0.5942      1.00000
     26       0.2751      1.00000
     27       0.9155      1.00000
     28       0.9401      1.00000
     29       0.9401      1.00000
     30       2.4863      1.03484
     31       2.4863      1.03484
     32       4.0977      0.00000
     33       4.7471      0.00000
     34       4.7471      0.00000
     35       6.4837      0.00000
     36       7.0838      0.00000
     37       7.0838      0.00000
     38       7.7162      0.00000
     39       7.7162      0.00000
     40       8.1548      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.6449      1.00000
      2     -12.6204      1.00000
      3     -12.6204      1.00000
      4     -12.5891      1.00000
      5     -12.5644      1.00000
      6     -12.5644      1.00000
      7     -12.5379      1.00000
      8     -12.5379      1.00000
      9     -12.5318      1.00000
     10     -12.5216      1.00000
     11     -12.5216      1.00000
     12     -12.5094      1.00000
     13     -12.4870      1.00000
     14     -12.4724      1.00000
     15     -12.4724      1.00000
     16      -9.2480      1.00000
     17      -7.9636      1.00000
     18      -7.9636      1.00000
     19      -7.5807      1.00000
     20      -3.8015      1.00000
     21      -3.8015      1.00000
     22      -2.1139      1.00000
     23      -0.7140      1.00000
     24      -0.7140      1.00000
     25      -0.3770      1.00000
     26       0.3849      1.00000
     27       1.0931      1.00000
     28       1.0931      1.00000
     29       1.1707      1.00000
     30       2.7527      0.46516
     31       2.7527      0.46516
     32       4.1947      0.00000
     33       4.8254      0.00000
     34       4.8254      0.00000
     35       6.5883      0.00000
     36       7.1836      0.00000
     37       7.1836      0.00000
     38       7.8275      0.00000
     39       7.8275      0.00000
     40       8.2681      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
-16.254   0.000   0.000   0.000   0.000  10.224   0.000   0.000
  0.000 -16.230   0.000   0.000   0.000   0.000  10.202   0.000
  0.000   0.000 -16.217   0.000   0.000   0.000   0.000  10.191
  0.000   0.000   0.000 -16.230   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.254   0.000   0.000   0.000
 10.224   0.000   0.000   0.000   0.000  -4.430   0.000   0.000
  0.000  10.202   0.000   0.000   0.000   0.000  -4.411   0.000
  0.000   0.000  10.191   0.000   0.000   0.000   0.000  -4.402
  0.000   0.000   0.000  10.202   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.224   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
-16.249   0.000   0.000   0.000   0.000  10.219   0.000   0.000
  0.000 -16.225   0.000   0.000   0.000   0.000  10.197   0.000
  0.000   0.000 -16.213   0.000   0.000   0.000   0.000  10.187
  0.000   0.000   0.000 -16.225   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.250   0.000   0.000   0.000
 10.219   0.000   0.000   0.000   0.000  -4.424   0.000   0.000
  0.000  10.197   0.000   0.000   0.000   0.000  -4.405   0.000
  0.000   0.000  10.187   0.000   0.000   0.000   0.000  -4.398
  0.000   0.000   0.000  10.197   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.221   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.002   0.000   0.000   0.000   0.000
 -0.002   0.000   0.000   0.000   0.000   0.002   0.000   0.000
  0.000  -0.002   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.057   0.000   0.000   0.000   0.000   0.078   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.114   0.000   0.000
  0.000   2.050   0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.125   0.000
  0.000   0.000   2.021   0.000   0.000   0.000   0.000   0.031   0.000   0.000   0.006   0.005   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.050   0.000   0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.125   0.000   0.000  -0.058
  0.000   0.000   0.000   0.000   2.020   0.000   0.000   0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000   0.000
  0.078   0.000   0.000   0.000   0.000   0.102   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.194   0.000   0.000
  0.000   0.068   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.213   0.000
  0.000   0.000   0.031   0.000   0.000   0.000   0.000   0.041   0.000   0.000   0.015   0.014   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.068   0.000   0.000   0.000   0.000   0.087   0.000   0.000   0.000   0.213   0.000   0.000  -0.064
  0.000   0.000   0.000   0.000   0.025   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   0.006   0.000   0.000   0.000   0.000   0.015   0.000   0.000   1.455  -0.283   0.000   0.000   0.000   0.000
  0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.014   0.000   0.000  -0.283   0.133   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.125   0.000   0.000   0.000   0.000   0.213   0.000   0.000   0.000   0.957   0.000   0.000  -0.272
  0.114   0.000   0.000   0.000   0.000   0.194   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.023   0.000   0.000
  0.000   0.125   0.000   0.000   0.000   0.000   0.213   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.957   0.000
  0.000   0.000   0.000  -0.058   0.000   0.000   0.000   0.000  -0.064   0.000   0.000   0.000  -0.272   0.000   0.000   0.098
 -0.058   0.000   0.000   0.000   0.000  -0.064   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.277   0.000   0.000
  0.000  -0.058   0.000   0.000   0.000   0.000  -0.064   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.272   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.002   0.000   0.000   0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.008   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.001   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   0.005   0.000   0.000   0.000   0.008   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
  0.004   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.005   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.014   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.014   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   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000  -0.008  -0.004   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.004   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.026   0.000   0.000  -0.004
  0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.010   0.000   0.000
  0.000   0.008   0.000   0.000   0.000   0.000   0.014   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.026   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  -0.004   0.000   0.000   0.001
 -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  -0.002   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  -0.004   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.210277 eV

  energy  without entropy=      -22.179010  energy(sigma->0) =      -22.199854
 
    CHARGE:  cpu time    0.19: real time    0.12
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.69: real time    0.69
    STRESS:  cpu time    2.47: 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   -1202.30800 -1202.30800 -1202.30800     0.00000     0.00000     0.00000
  Hartree   819.27438   819.27438   819.27438     0.00000     0.00000     0.00000
  E(xc)    -306.17164  -306.17164  -306.17164     0.00000     0.00000     0.00000
  Local     125.93003   125.93003   125.93003     0.00000     0.00000     0.00000
  n-local   114.97867   114.97867   114.97867    -2.42909    -2.42909    -2.42909
  augment  -134.00007  -134.00006  -134.00004    -0.00002    -0.00002    -0.00002
  Kinetic   394.20773   394.20773   394.20773    -7.05418    -7.05419    -7.05419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      16.14224    16.14224    16.14224     0.00000     0.00000     0.00000
  in kB     145.18988   145.18988   145.18988     0.00000     0.00000     0.00000
  external pressure =      145.19 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
 -----------------------------------------------------------------------------------------------
   0.969E-12 -.376E-11 -.454E-11   -.124E-13 -.266E-14 0.799E-14   -.486E-16 0.347E-16 -.694E-17   -.276E-12 -.342E-13 0.511E-12
   -.688E-14 0.894E-12 0.486E-12   -.533E-14 0.187E-13 -.249E-13   0.347E-16 -.486E-16 0.694E-17   -.106E-12 -.309E-12 0.789E-13
   0.934E-12 0.588E-13 -.540E-11   -.124E-13 0.124E-13 -.462E-13   0.416E-16 0.139E-16 0.139E-16   -.193E-12 -.175E-13 0.267E-12
   0.667E+02 0.667E+02 0.667E+02   -.690E+02 -.690E+02 -.690E+02   0.189E+01 0.189E+01 0.189E+01   -.942E-02 -.942E-02 -.943E-02
   -.667E+02 -.667E+02 0.667E+02   0.690E+02 0.690E+02 -.690E+02   -.189E+01 -.189E+01 0.189E+01   0.942E-02 0.942E-02 -.943E-02
   0.667E+02 -.667E+02 -.667E+02   -.690E+02 0.690E+02 0.690E+02   0.189E+01 -.189E+01 -.189E+01   -.942E-02 0.942E-02 0.943E-02
   -.667E+02 0.667E+02 -.667E+02   0.690E+02 -.690E+02 0.690E+02   -.189E+01 0.189E+01 -.189E+01   0.942E-02 -.942E-02 0.943E-02
 -----------------------------------------------------------------------------------------------
   -.179E-05 -.179E-05 -.247E-06   -.284E-13 0.142E-13 -.711E-13   0.222E-15 -.222E-15 0.000E+00   -.587E-12 -.416E-12 0.899E-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
      1.37849      1.37849      1.37849        -0.424501     -0.424501     -0.424501
      4.24811      4.24811      1.37849         0.424501      0.424501     -0.424501
      1.37849      4.24811      4.24811        -0.424501      0.424501      0.424501
      4.24811      1.37849      4.24811         0.424501     -0.424501      0.424501
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002      0.000000
 d Force = 0.1703856E+00[ 0.143E+00, 0.197E+00]  d Energy = 0.1703632E+00 0.224E-04
 d Force = 0.2343719E+02[ 0.233E+02, 0.236E+02]  d Ewald  = 0.2344373E+02-0.654E-02


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


    POTLOK:  cpu time    0.77: real time    0.62


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


  FORCES: max atom, RMS     0.735257    0.555802
  FORCE total and by dimension    1.470515    0.424501
 Steepest descent step on ions:
 trial-energy change:   -0.170363  1 .order   -0.170386   -0.197304   -0.143467
  (g-gl).g = 0.197E+00      g.g   = 0.197E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.197E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   3.66486  (harmonic =   3.66486) maximal distance =0.10321678
 next E    =   -22.401459   (d E  =  -0.36155)


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


    WAVPRE:  cpu time    0.07: real time    0.07
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.37: real time    0.09
     LOOP+:  cpu time   36.20: real time   13.53
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.65: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.98: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.99: real time    2.27

 eigenvalue-minimisations  :   208
 total energy-change (2. order) :-0.2271661E-01  (-0.3174450E+01)
 number of electron   60.9999034 magnetization    1.1386665
 augmentation part    22.0509590 magnetization   -0.0807923

 Broyden mixing:
  rms(total) = 0.10324E+00    rms(broyden)= 0.10320E+00
  rms(prec ) = 0.18979E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3667.69633163
  -1/2 Hartree   DENC   =     -2403.52878592
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.00468423
  PAW double counting   =      4786.30829425    -5770.19574492
  entropy T*S    EENTRO =        -0.03134102
  eigenvalues    EBANDS =      -444.72624700
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.23295806 eV

  energy without entropy =      -22.20161704  energy(sigma->0) =      -22.22251106


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.22: real time    1.33
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    6.08: real time    2.08

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1731134E+00  (-0.2029880E+00)
 number of electron   60.9999037 magnetization    1.1379680
 augmentation part    21.9669396 magnetization   -0.0797441

 Broyden mixing:
  rms(total) = 0.42533E-01    rms(broyden)= 0.42523E-01
  rms(prec ) = 0.93790E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8460
  0.8460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3667.69633163
  -1/2 Hartree   DENC   =     -2404.11422980
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.09353760
  PAW double counting   =      4774.49515148    -5758.46717421
  entropy T*S    EENTRO =        -0.03143812
  eigenvalues    EBANDS =      -444.31810071
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.40607145 eV

  energy without entropy =      -22.37463333  energy(sigma->0) =      -22.39559207


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    6.81: real time    1.73
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    7.66: real time    2.48

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2824478E-02  (-0.2777815E-02)
 number of electron   60.9999037 magnetization    1.1361426
 augmentation part    21.9638901 magnetization   -0.0814287

 Broyden mixing:
  rms(total) = 0.23620E-01    rms(broyden)= 0.23620E-01
  rms(prec ) = 0.48904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0508
  0.8465  1.2550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3667.69633163
  -1/2 Hartree   DENC   =     -2403.60446637
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.10743465
  PAW double counting   =      4766.82056704    -5750.23623151
  entropy T*S    EENTRO =        -0.03155263
  eigenvalues    EBANDS =      -445.39518047
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.40324697 eV

  energy without entropy =      -22.37169434  energy(sigma->0) =      -22.39272943


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




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


    POTLOK:  cpu time    0.51: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    5.21: real time    1.33
       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    6.10: real time    2.08

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1234437E-02  (-0.6654738E-03)
 number of electron   60.9999037 magnetization    1.1370043
 augmentation part    21.9639228 magnetization   -0.0811365

 Broyden mixing:
  rms(total) = 0.97141E-02    rms(broyden)= 0.97139E-02
  rms(prec ) = 0.13970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2322
  1.9916  1.0054  0.6995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3667.69633163
  -1/2 Hartree   DENC   =     -2403.49886216
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.12493111
  PAW double counting   =      4758.70140853    -5741.72065548
  entropy T*S    EENTRO =        -0.03149063
  eigenvalues    EBANDS =      -445.91352622
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.40201253 eV

  energy without entropy =      -22.37052190  energy(sigma->0) =      -22.39151565


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




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


    POTLOK:  cpu time    0.54: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    4.90: real time    1.23
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.22: real time    0.12
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    5.83: real time    1.99

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2437857E-03  (-0.1583256E-03)
 number of electron   60.9999037 magnetization    1.1368085
 augmentation part    21.9638587 magnetization   -0.0808848

 Broyden mixing:
  rms(total) = 0.45866E-02    rms(broyden)= 0.45865E-02
  rms(prec ) = 0.79973E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2443
  2.2902  1.0040  1.0040  0.6789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3667.69633163
  -1/2 Hartree   DENC   =     -2403.67089624
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.13014966
  PAW double counting   =      4757.37455661    -5740.38064078
  entropy T*S    EENTRO =        -0.03155674
  eigenvalues    EBANDS =      -445.76005116
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.40225632 eV

  energy without entropy =      -22.37069958  energy(sigma->0) =      -22.39173741


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




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


    POTLOK:  cpu time    0.57: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    3.91: real time    1.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    4.62: real time    1.62

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1109062E-04  (-0.1076298E-04)
 number of electron   60.9999037 magnetization    1.1368085
 augmentation part    21.9638587 magnetization   -0.0808848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       204.23112898
  Ewald energy   TEWEN  =     -3667.69633163
  -1/2 Hartree   DENC   =     -2403.89623426
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.13661957
  PAW double counting   =      4755.59793891    -5738.56423820
  entropy T*S    EENTRO =        -0.03154138
  eigenvalues    EBANDS =      -445.58097218
  atomic energy  EATOM  =      7127.40138498
  ---------------------------------------------------
  free energy    TOTEN  =       -22.40224523 eV

  energy without entropy =      -22.37070385  energy(sigma->0) =      -22.39173143


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0621
  (the norm of the test charge is              1.0000)
       1 -31.0864       2 -31.0864       3 -31.0864       4 -51.6938       5 -51.6938
       6 -51.6938       7 -51.6938
 
 
 
 E-fermi :   2.6506     XC(G=0):  -9.3427     alpha+bet : -8.1231
   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     -12.5252      1.00000
      2     -12.4987      1.00000
      3     -12.4987      1.00000
      4     -12.4700      1.00000
      5     -12.4459      1.00000
      6     -12.4459      1.00000
      7     -12.4218      1.00000
      8     -12.4218      1.00000
      9     -12.4166      1.00000
     10     -12.4048      1.00000
     11     -12.4048      1.00000
     12     -12.3918      1.00000
     13     -12.3901      1.00000
     14     -12.3763      1.00000
     15     -12.3763      1.00000
     16      -9.2083      1.00000
     17      -7.9966      1.00000
     18      -7.9966      1.00000
     19      -7.7083      1.00000
     20      -3.7044      1.00000
     21      -3.7044      1.00000
     22      -2.2663      1.00000
     23      -0.6958      1.00000
     24      -0.6958      1.00000
     25      -0.5522      1.00000
     26       0.4432      1.00000
     27       0.5984      1.00000
     28       1.1610      1.00000
     29       1.1610      1.00000
     30       2.4226      1.03422
     31       2.4226      1.03422
     32       4.2917      0.00000
     33       4.6549      0.00000
     34       4.6549      0.00000
     35       6.0398      0.00000
     36       7.0131      0.00000
     37       7.0131      0.00000
     38       7.5146      0.00000
     39       7.5146      0.00000
     40       8.2478      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5112      1.00000
      2     -12.4862      1.00000
      3     -12.4862      1.00000
      4     -12.4592      1.00000
      5     -12.4364      1.00000
      6     -12.4364      1.00000
      7     -12.4137      1.00000
      8     -12.4137      1.00000
      9     -12.4086      1.00000
     10     -12.3976      1.00000
     11     -12.3976      1.00000
     12     -12.3850      1.00000
     13     -12.3848      1.00000
     14     -12.3715      1.00000
     15     -12.3715      1.00000
     16      -9.0513      1.00000
     17      -7.8246      1.00000
     18      -7.8246      1.00000
     19      -7.5178      1.00000
     20      -3.6088      1.00000
     21      -3.6088      1.00000
     22      -2.1260      1.00000
     23      -0.5827      1.00000
     24      -0.5827      1.00000
     25      -0.3647      1.00000
     26       0.5647      1.00000
     27       0.8217      1.00000
     28       1.3250      1.00000
     29       1.3250      1.00000
     30       2.6587      0.46578
     31       2.6587      0.46578
     32       4.3955      0.00000
     33       4.7414      0.00000
     34       4.7414      0.00000
     35       6.1426      0.00000
     36       7.1188      0.00000
     37       7.1188      0.00000
     38       7.6256      0.00000
     39       7.6256      0.00000
     40       8.3737      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
-16.148   0.000   0.000   0.000   0.000  10.126   0.000   0.000
  0.000 -16.141   0.000   0.000   0.000   0.000  10.119   0.000
  0.000   0.000 -16.136   0.000   0.000   0.000   0.000  10.115
  0.000   0.000   0.000 -16.141   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.149   0.000   0.000   0.000
 10.126   0.000   0.000   0.000   0.000  -4.340   0.000   0.000
  0.000  10.119   0.000   0.000   0.000   0.000  -4.335   0.000
  0.000   0.000  10.115   0.000   0.000   0.000   0.000  -4.332
  0.000   0.000   0.000  10.119   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.126   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
-16.142   0.000   0.000   0.000   0.000  10.120   0.000   0.000
  0.000 -16.136   0.000   0.000   0.000   0.000  10.115   0.000
  0.000   0.000 -16.132   0.000   0.000   0.000   0.000  10.111
  0.000   0.000   0.000 -16.136   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000 -16.145   0.000   0.000   0.000
 10.120   0.000   0.000   0.000   0.000  -4.334   0.000   0.000
  0.000  10.115   0.000   0.000   0.000   0.000  -4.330   0.000
  0.000   0.000  10.111   0.000   0.000   0.000   0.000  -4.328
  0.000   0.000   0.000  10.115   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  10.123   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000
 -0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000
  0.000  -0.001   0.000   0.000   0.000   0.000   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.053   0.000   0.000   0.000   0.000   0.075   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.110   0.000   0.000
  0.000   2.037   0.000   0.000   0.000   0.000   0.053   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.108   0.000
  0.000   0.000   2.014   0.000   0.000   0.000   0.000   0.023   0.000   0.000  -0.002   0.013   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   2.037   0.000   0.000   0.000   0.000   0.053   0.000   0.000   0.000   0.108   0.000   0.000  -0.051
  0.000   0.000   0.000   0.000   2.016   0.000   0.000   0.000   0.000   0.022   0.000   0.000   0.000   0.000   0.000   0.000
  0.075   0.000   0.000   0.000   0.000   0.101   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.192   0.000   0.000
  0.000   0.053   0.000   0.000   0.000   0.000   0.069   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.187   0.000
  0.000   0.000   0.023   0.000   0.000   0.000   0.000   0.033   0.000   0.000  -0.002   0.017   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.053   0.000   0.000   0.000   0.000   0.069   0.000   0.000   0.000   0.187   0.000   0.000  -0.055
  0.000   0.000   0.000   0.000   0.022   0.000   0.000   0.000   0.000   0.025   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.002   0.000   0.000   0.000   0.000  -0.002   0.000   0.000   1.471  -0.257   0.000   0.000   0.000   0.000
  0.000   0.000   0.013   0.000   0.000   0.000   0.000   0.017   0.000   0.000  -0.257   0.118   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.108   0.000   0.000   0.000   0.000   0.187   0.000   0.000   0.000   0.929   0.000   0.000  -0.259
  0.110   0.000   0.000   0.000   0.000   0.192   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.936   0.000   0.000
  0.000   0.108   0.000   0.000   0.000   0.000   0.187   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.929   0.000
  0.000   0.000   0.000  -0.051   0.000   0.000   0.000   0.000  -0.055   0.000   0.000   0.000  -0.259   0.000   0.000   0.092
 -0.052   0.000   0.000   0.000   0.000  -0.057   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.237   0.000   0.000
  0.000  -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  -0.259   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.003   0.000   0.000   0.000   0.000   0.005   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.003   0.000   0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.009   0.000
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.001   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   0.004   0.000   0.000   0.000   0.009   0.000   0.000  -0.002
  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
  0.005   0.000   0.000   0.000   0.000   0.008   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.016   0.000
  0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.003   0.000   0.000   0.002   0.001   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.004   0.000   0.000   0.000   0.000   0.007   0.000   0.000   0.000   0.016   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   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000  -0.007  -0.005   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.005   0.002   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.009   0.000   0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.038   0.000   0.000  -0.006
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.009   0.000   0.000   0.000   0.000   0.016   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.038   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  -0.006   0.000   0.000   0.002
 -0.001   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.003   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  -0.006   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -22.402245 eV

  energy  without entropy=      -22.370704  energy(sigma->0) =      -22.391731
 
    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    3.11: real time    0.97
    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    0.02

  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   -1222.56671 -1222.56671 -1222.56671     0.00000     0.00000     0.00000
  Hartree   801.28470   801.28470   801.28470     0.00000     0.00000     0.00000
  E(xc)    -305.48620  -305.48620  -305.48620     0.00000     0.00000     0.00000
  Local     166.32223   166.32223   166.32223     0.00000     0.00000     0.00000
  n-local   112.50115   112.50115   112.50115    -2.45536    -2.45536    -2.45536
  augment  -134.31282  -134.31281  -134.31280     0.00007     0.00004     0.00002
  Kinetic   391.63078   391.63078   391.63078    -7.42288    -7.42288    -7.42288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.60428    13.60428    13.60428     0.00000     0.00000     0.00000
  in kB     122.36238   122.36238   122.36238     0.00000     0.00000     0.00000
  external pressure =      122.36 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
 -----------------------------------------------------------------------------------------------
   0.931E-12 -.368E-11 -.470E-11   0.133E-13 0.888E-15 0.204E-13   0.278E-16 0.555E-16 0.000E+00   -.139E-12 -.265E-12 0.421E-12
   0.599E-13 0.895E-12 0.480E-12   -.888E-15 -.151E-13 -.711E-14   -.278E-16 -.208E-16 -.694E-17   -.178E-12 -.167E-12 0.249E-12
   0.100E-11 0.616E-13 -.525E-11   0.444E-14 0.888E-15 0.142E-13   -.347E-16 -.278E-16 0.694E-17   -.210E-12 -.238E-12 0.145E-12
   0.635E+02 0.635E+02 0.635E+02   -.657E+02 -.657E+02 -.657E+02   0.224E+01 0.224E+01 0.224E+01   -.683E-02 -.683E-02 -.684E-02
   -.635E+02 -.635E+02 0.635E+02   0.657E+02 0.657E+02 -.657E+02   -.224E+01 -.224E+01 0.224E+01   0.683E-02 0.683E-02 -.684E-02
   0.635E+02 -.635E+02 -.635E+02   -.657E+02 0.657E+02 0.657E+02   0.224E+01 -.224E+01 -.224E+01   -.683E-02 0.683E-02 0.684E-02
   -.635E+02 0.635E+02 -.635E+02   0.657E+02 -.657E+02 0.657E+02   -.224E+01 0.224E+01 -.224E+01   0.683E-02 -.683E-02 0.684E-02
 -----------------------------------------------------------------------------------------------
   -.613E-06 -.613E-06 0.205E-07   -.142E-13 -.142E-13 0.142E-13   -.444E-15 0.000E+00 0.444E-15   -.535E-12 -.646E-12 0.778E-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
      1.30343      1.30343      1.30343        -0.007139     -0.007139     -0.007139
      4.32317      4.32317      1.30343         0.007139      0.007139     -0.007139
      1.30343      4.32317      4.32317        -0.007139      0.007139      0.007139
      4.32317      1.30343      4.32317         0.007139     -0.007139      0.007139
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.000000
 d Force = 0.1943749E+00[ 0.643E-02, 0.382E+00]  d Energy = 0.1919686E+00 0.241E-02
 d Force = 0.6063923E+02[ 0.592E+02, 0.621E+02]  d Ewald  = 0.6077705E+02-0.138E+00


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


    POTLOK:  cpu time    0.77: real time    0.62


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


  FORCES: max atom, RMS     0.012365    0.009347
  FORCE total and by dimension    0.024730    0.007139


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   42.87: real time   15.71
    4ORBIT:  cpu time    0.00: real time    0.00

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

   base      :    30000. kBytes
   nonl-proj :      895. kBytes
   fftplans  :     3916. kBytes
   grid      :    10266. kBytes
   one-center:      217. kBytes
   wavefun   :     3000. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      160.248
                            User time (sec):      157.894
                          System time (sec):        2.354
                         Elapsed time (sec):       57.599
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        68660
                          Major page faults:           39
                 Voluntary context switches:          643
