 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.11.25  22:22:39
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_PBE Ga_d 06Sep2000                 
 POTCAR:   PAW_PBE Bi_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 Bi_d 06Sep2000                 
   VRHFIN =Bi:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1958.6135 eV,  143.9540 Ry                                         
                                                                                
   TITEL  = PAW_PBE Bi_d 06Sep2000                                              
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =  208.980; ZVAL   =   15.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    3.090; RWIGS  =    1.635    wigner-seitz radius (au A)           
   ENMAX  =  242.851; ENMIN  =  182.138 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  442.899                                                            
   DEXC   =    -.001                                                            
   RMAX   =    2.959    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.650    radius for radial grids                                 
   QCUT   =   -4.225; QGAM   =    8.450    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.500                                                     
     2  -.100     23  2.500                                                     
     0   .000     23  2.500                                                     
     0   .500     23  2.500                                                     
     1   .000     23  2.500                                                     
     1  1.000     23  2.500                                                     
     3  -.100      7  2.500                                                     
  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 Bi_d 06Sep2000                 :
 energy of atom  2       EATOM=-1958.6135
 kinetic energy error for atom=    0.0432 (will be added to EATOM!!)
 PAW_PBE As 06Sep2000                   :
 energy of atom  3       EATOM= -170.0753
 kinetic energy error for atom=    0.0022 (will be added to EATOM!!)
 
 
 POSCAR: Ga3 Bi1 As3                             
  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  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_3v.

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

 Subroutine DYNSYM returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of  6 trial space group operations
 (whereof  6 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_3v.

Analysis of magnetic symmetry:

 Subroutine MAGSYM returns: Found  6 space group operations
 (whereof  6 operations were pure point group operations)
 out of a pool of  6 trial space group operations
 (whereof  6 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry C_3v.
 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      2.000000
 -0.250000  0.250000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.044432  0.044432  0.044432      2.000000
 -0.044432  0.044432  0.044432      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=     45
   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=   3629
   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   1   3
 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 Bi1 As3                             

 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   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 =  69.72208.98 74.92
  Ionic Valenz
   ZVAL   =  13.00 15.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
   NELECT =      69.0000    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 =  0.56E-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     =   1.193379  2.255160 19.376792  1.424154
  Thomas-Fermi vector in A             =   2.329395
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

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

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



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


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


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


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

  length of vectors
     5.626600000  5.626600000  5.626600000     0.177727224  0.177727224  0.177727224


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.04443181  0.04443181  0.04443181       0.250
  -0.04443181  0.04443181  0.04443181       0.750
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.25000000  0.25000000  0.25000000       0.250
  -0.25000000  0.25000000  0.25000000       0.750
 
 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
 k-point  2 :  -.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=  8   IYMAX=  7   IZMAX=  7
   IXMIN= -8   IYMIN= -8   IZMIN= -8

 WARNING: aliasing errors must be expected set NGX to  34 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  54270. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :     2184. kBytes
   fftplans  :     3916. kBytes
   grid      :    11188. kBytes
   one-center:      217. kBytes
   wavefun   :     6765. 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   69.0000000 magnetization    7.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         3287 (set IRDMAX)


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


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

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


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


    POTLOK:  cpu time    0.60: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.60: real time    2.93
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   12.33: real time    3.58

 eigenvalue-minimisations  :   415
 total energy-change (2. order) : 0.5513678E+03  (-0.2418377E+04)
 number of electron   69.0000000 magnetization    7.0000000
 augmentation part    69.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3114.51564805
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.84754629
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =        -0.00195638
  eigenvalues    EBANDS =       -19.33707179
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       551.36778946 eV

  energy without entropy =      551.36974584  energy(sigma->0) =      551.36844159


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




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


     EDDAV:  cpu time   10.64: real time    2.67
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   10.65: real time    2.67

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.4914830E+03  (-0.4765030E+03)
 number of electron   69.0000000 magnetization    7.0000000
 augmentation part    69.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3114.51564805
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.84754629
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =         0.00067887
  eigenvalues    EBANDS =      -510.82273533
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =        59.88476118 eV

  energy without entropy =       59.88408231  energy(sigma->0) =       59.88453489


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




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


     EDDAV:  cpu time   11.69: real time    2.94
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.70: real time    2.94

 eigenvalue-minimisations  :   417
 total energy-change (2. order) :-0.8070976E+02  (-0.7957555E+02)
 number of electron   69.0000000 magnetization    7.0000000
 augmentation part    69.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3114.51564805
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.84754629
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =        -0.01127122
  eigenvalues    EBANDS =      -591.52054973
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -20.82500331 eV

  energy without entropy =      -20.81373209  energy(sigma->0) =      -20.82124624


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




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


     EDDAV:  cpu time   11.70: real time    2.94
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.72: real time    2.94

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.3839710E+01  (-0.3820550E+01)
 number of electron   69.0000000 magnetization    7.0000000
 augmentation part    69.0000000 magnetization    7.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3114.51564805
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.84754629
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =        -0.02025895
  eigenvalues    EBANDS =      -595.35127175
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -24.66471307 eV

  energy without entropy =      -24.64445412  energy(sigma->0) =      -24.65796008


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




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


     EDDAV:  cpu time   13.69: real time    3.49
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   14.01: real time    3.70

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.8338894E-01  (-0.8335010E-01)
 number of electron   68.9999264 magnetization    1.6724022
 augmentation part    28.4988782 magnetization    0.6410540

 Broyden mixing:
  rms(total) = 0.12733E+01    rms(broyden)= 0.12733E+01
  rms(prec ) = 0.14589E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3114.51564805
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.84754629
  PAW double counting   =      5895.91827243    -6860.71638875
  entropy T*S    EENTRO =        -0.02018759
  eigenvalues    EBANDS =      -595.43473206
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -24.74810201 eV

  energy without entropy =      -24.72791443  energy(sigma->0) =      -24.74137282


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.25: real time    3.10
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.20: real time    3.95

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.4197812E+00  (-0.1045712E+00)
 number of electron   68.9999262 magnetization    1.2163985
 augmentation part    28.5747498 magnetization    0.0683257

 Broyden mixing:
  rms(total) = 0.49536E+00    rms(broyden)= 0.49536E+00
  rms(prec ) = 0.60176E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7406
  0.7406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3100.83463069
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       202.10530140
  PAW double counting   =      5998.92685789    -6965.11158051
  entropy T*S    EENTRO =         0.00223416
  eigenvalues    EBANDS =      -607.42910113
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -25.16788317 eV

  energy without entropy =      -25.17011733  energy(sigma->0) =      -25.16862789


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.58: real time    3.19
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.53: real time    4.03

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.1424433E+00  (-0.3298881E-01)
 number of electron   68.9999262 magnetization    1.0473147
 augmentation part    28.5938109 magnetization   -0.1365923

 Broyden mixing:
  rms(total) = 0.17585E+00    rms(broyden)= 0.17585E+00
  rms(prec ) = 0.28362E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9157
  0.7135  1.1180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3098.36077520
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.93881616
  PAW double counting   =      6061.03051384    -7030.51985479
  entropy T*S    EENTRO =         0.01598695
  eigenvalues    EBANDS =      -606.58804909
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -25.31032642 eV

  energy without entropy =      -25.32631337  energy(sigma->0) =      -25.31565540


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.98: real time    3.03
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.29: real time    0.20
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.96: real time    3.88

 eigenvalue-minimisations  :   422
 total energy-change (2. order) : 0.1411614E-01  (-0.1042777E-01)
 number of electron   68.9999262 magnetization    1.0763283
 augmentation part    28.6017126 magnetization   -0.1002777

 Broyden mixing:
  rms(total) = 0.73375E-01    rms(broyden)= 0.73374E-01
  rms(prec ) = 0.11812E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1366
  1.8312  0.8782  0.7004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3096.83514111
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.93575743
  PAW double counting   =      6138.45750359    -7112.48124340
  entropy T*S    EENTRO =         0.01239808
  eigenvalues    EBANDS =      -603.55852057
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29621027 eV

  energy without entropy =      -25.30860836  energy(sigma->0) =      -25.30034297


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




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


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.75: real time    2.96
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.79: real time    3.83

 eigenvalue-minimisations  :   419
 total energy-change (2. order) :-0.2678710E-02  (-0.2574102E-02)
 number of electron   68.9999262 magnetization    1.1040566
 augmentation part    28.6019208 magnetization   -0.0844078

 Broyden mixing:
  rms(total) = 0.25877E-01    rms(broyden)= 0.25877E-01
  rms(prec ) = 0.35888E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2135
  2.3726  1.0206  0.7878  0.6731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3096.16079241
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.94357125
  PAW double counting   =      6182.09734509    -7158.88406619
  entropy T*S    EENTRO =         0.01411844
  eigenvalues    EBANDS =      -601.48210088
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29888898 eV

  energy without entropy =      -25.31300743  energy(sigma->0) =      -25.30359513


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




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


    POTLOK:  cpu time    0.60: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.05: real time    3.04
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   13.12: real time    3.91

 eigenvalue-minimisations  :   435
 total energy-change (2. order) :-0.7620183E-03  (-0.3624985E-03)
 number of electron   68.9999262 magnetization    1.1130420
 augmentation part    28.6015960 magnetization   -0.0735810

 Broyden mixing:
  rms(total) = 0.96050E-02    rms(broyden)= 0.96049E-02
  rms(prec ) = 0.16081E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2069
  2.5252  0.6465  0.7498  1.1952  0.9179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3095.87260730
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.94892559
  PAW double counting   =      6187.11803728    -7164.26502919
  entropy T*S    EENTRO =         0.01404552
  eigenvalues    EBANDS =      -601.41605862
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29965100 eV

  energy without entropy =      -25.31369653  energy(sigma->0) =      -25.30433284


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




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


    POTLOK:  cpu time    0.59: real time    0.51
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.77: real time    2.72
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.83: real time    3.58

 eigenvalue-minimisations  :   371
 total energy-change (2. order) :-0.2419111E-03  (-0.6768088E-04)
 number of electron   68.9999262 magnetization    1.1099407
 augmentation part    28.6013379 magnetization   -0.0768319

 Broyden mixing:
  rms(total) = 0.44953E-02    rms(broyden)= 0.44952E-02
  rms(prec ) = 0.72756E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2571
  2.5709  1.6488  1.0701  0.8713  0.7440  0.6377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3095.77128140
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.95545091
  PAW double counting   =      6186.24630901    -7163.38741185
  entropy T*S    EENTRO =         0.01369286
  eigenvalues    EBANDS =      -601.52968815
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29989291 eV

  energy without entropy =      -25.31358577  energy(sigma->0) =      -25.30445720


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




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


    POTLOK:  cpu time    0.59: real time    0.51
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.06: real time    2.53
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   10.79: real time    3.17

 eigenvalue-minimisations  :   336
 total energy-change (2. order) :-0.8641818E-04  (-0.2198166E-04)
 number of electron   68.9999262 magnetization    1.1099407
 augmentation part    28.6013379 magnetization   -0.0768319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4733.33118583
  -1/2 Hartree   DENC   =     -3095.83391332
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.96121186
  PAW double counting   =      6185.14269244    -7162.26029246
  entropy T*S    EENTRO =         0.01384309
  eigenvalues    EBANDS =      -601.49655664
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29997933 eV

  energy without entropy =      -25.31382242  energy(sigma->0) =      -25.30459369


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -30.2408       2 -30.2408       3 -30.2408       4-107.9422       5 -51.1296
       6 -51.1295       7 -51.1295
 
 
 
 E-fermi :   3.5755     XC(G=0):  -9.3481     alpha+bet : -8.9697
   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     -19.7066      1.00000
      2     -19.7066      1.00000
      3     -19.6635      1.00000
      4     -19.6041      1.00000
      5     -19.6041      1.00000
      6     -11.8637      1.00000
      7     -11.7191      1.00000
      8     -11.7191      1.00000
      9     -11.7042      1.00000
     10     -11.6853      1.00000
     11     -11.6853      1.00000
     12     -11.6377      1.00000
     13     -11.6377      1.00000
     14     -11.6259      1.00000
     15     -11.6057      1.00000
     16     -11.6057      1.00000
     17     -11.6038      1.00000
     18     -11.5779      1.00000
     19     -11.5636      1.00000
     20     -11.5636      1.00000
     21      -8.9542      1.00000
     22      -7.3079      1.00000
     23      -7.3079      1.00000
     24      -7.2852      1.00000
     25      -3.0890      1.00000
     26      -3.0890      1.00000
     27      -1.1996      1.00000
     28       0.1494      1.00000
     29       0.1494      1.00000
     30       0.3735      1.00000
     31       1.1722      1.00000
     32       2.0187      1.00000
     33       2.0187      1.00000
     34       2.0586      1.00000
     35       3.4647      0.89817
     36       3.4647      0.89817
     37       5.3736      0.00000
     38       5.8720      0.00000
     39       5.8720      0.00000
     40       7.8939      0.00000
     41       8.1766      0.00000
     42       8.1766      0.00000
     43       8.8789      0.00000
     44       8.8789      0.00000
     45       9.1281      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.7067      1.00000
      2     -19.7066      1.00000
      3     -19.6635      1.00000
      4     -19.6041      1.00000
      5     -19.6040      1.00000
      6     -11.8554      1.00000
      7     -11.7431      1.00000
      8     -11.7256      1.00000
      9     -11.7027      1.00000
     10     -11.6752      1.00000
     11     -11.6654      1.00000
     12     -11.6445      1.00000
     13     -11.6432      1.00000
     14     -11.6250      1.00000
     15     -11.6167      1.00000
     16     -11.6057      1.00000
     17     -11.5915      1.00000
     18     -11.5777      1.00000
     19     -11.5633      1.00000
     20     -11.5631      1.00000
     21      -8.8964      1.00000
     22      -7.6825      1.00000
     23      -7.3121      1.00000
     24      -6.9865      1.00000
     25      -3.0771      1.00000
     26      -2.8920      1.00000
     27      -1.3357      1.00000
     28       0.1392      1.00000
     29       0.1403      1.00000
     30       0.3215      1.00000
     31       1.2989      1.00000
     32       1.8361      1.00000
     33       1.8491      1.00000
     34       1.9409      1.00000
     35       3.4876      0.83503
     36       3.7803     -0.02746
     37       5.1483      0.00000
     38       5.8371      0.00000
     39       6.1118      0.00000
     40       7.7391      0.00000
     41       8.2456      0.00000
     42       8.4025      0.00000
     43       8.8836      0.00000
     44       9.0024      0.00000
     45       9.5167      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.6940      1.00000
      2     -19.6940      1.00000
      3     -19.6574      1.00000
      4     -19.5898      1.00000
      5     -19.5898      1.00000
      6     -11.8512      1.00000
      7     -11.7048      1.00000
      8     -11.7048      1.00000
      9     -11.6955      1.00000
     10     -11.6744      1.00000
     11     -11.6744      1.00000
     12     -11.6306      1.00000
     13     -11.6306      1.00000
     14     -11.6164      1.00000
     15     -11.5985      1.00000
     16     -11.5985      1.00000
     17     -11.5946      1.00000
     18     -11.5724      1.00000
     19     -11.5584      1.00000
     20     -11.5584      1.00000
     21      -8.8506      1.00000
     22      -7.1296      1.00000
     23      -7.0917      1.00000
     24      -7.0917      1.00000
     25      -2.9880      1.00000
     26      -2.9880      1.00000
     27      -1.0682      1.00000
     28       0.2387      1.00000
     29       0.2387      1.00000
     30       0.6325      1.00000
     31       1.3236      1.00000
     32       2.1074      1.00000
     33       2.1964      1.00000
     34       2.1964      1.00000
     35       3.8287     -0.03521
     36       3.8287     -0.03521
     37       5.4377      0.00000
     38       5.9564      0.00000
     39       5.9564      0.00000
     40       8.0123      0.00000
     41       8.2861      0.00000
     42       8.2861      0.00000
     43       9.0043      0.00000
     44       9.0043      0.00000
     45       9.2378      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.6942      1.00000
      2     -19.6941      1.00000
      3     -19.6575      1.00000
      4     -19.5898      1.00000
      5     -19.5897      1.00000
      6     -11.8432      1.00000
      7     -11.7292      1.00000
      8     -11.7111      1.00000
      9     -11.6899      1.00000
     10     -11.6648      1.00000
     11     -11.6592      1.00000
     12     -11.6362      1.00000
     13     -11.6356      1.00000
     14     -11.6155      1.00000
     15     -11.6084      1.00000
     16     -11.5984      1.00000
     17     -11.5837      1.00000
     18     -11.5720      1.00000
     19     -11.5580      1.00000
     20     -11.5580      1.00000
     21      -8.7899      1.00000
     22      -7.5444      1.00000
     23      -7.0957      1.00000
     24      -6.7419      1.00000
     25      -2.9806      1.00000
     26      -2.8240      1.00000
     27      -1.2155      1.00000
     28       0.2304      1.00000
     29       0.2657      1.00000
     30       0.5449      1.00000
     31       1.3987      1.00000
     32       1.9622      1.00000
     33       2.0401      1.00000
     34       2.2939      1.00000
     35       3.8602     -0.03087
     36       3.9149     -0.01867
     37       5.2505      0.00000
     38       5.9110      0.00000
     39       6.1883      0.00000
     40       7.8292      0.00000
     41       8.3613      0.00000
     42       8.5014      0.00000
     43       8.9898      0.00000
     44       9.1098      0.00000
     45       9.6113      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.456   0.008   0.012   0.008   0.000   9.485  -0.007  -0.010
  0.008 -15.429   0.004  -0.011  -0.007  -0.007   9.461  -0.004
  0.012   0.004 -15.413   0.004   0.000  -0.010  -0.004   9.447
  0.008  -0.011   0.004 -15.429   0.007  -0.007   0.010  -0.004
  0.000  -0.007   0.000   0.007 -15.451   0.000   0.006   0.000
  9.485  -0.007  -0.010  -0.007   0.000  -3.760   0.005   0.009
 -0.007   9.461  -0.004   0.010   0.006   0.005  -3.739   0.003
 -0.010  -0.004   9.447  -0.004   0.000   0.009   0.003  -3.728
 -0.007   0.010  -0.004   9.461  -0.006   0.005  -0.008   0.003
  0.000   0.006   0.000  -0.006   9.482   0.000  -0.005   0.000
 -0.002   0.002   0.000   0.002   0.000   0.004  -0.004  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000  -0.002   0.000  -0.003   0.003   0.001
 -0.002   0.001   0.000   0.001   0.000   0.004  -0.003   0.002
  0.001  -0.002   0.000   0.000   0.000  -0.003   0.004   0.001
  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  -0.001   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-15.448   0.007   0.012   0.007   0.000   9.478  -0.006  -0.011
  0.007 -15.423   0.004  -0.013  -0.007  -0.006   9.455  -0.004
  0.012   0.004 -15.408   0.004   0.000  -0.011  -0.004   9.442
  0.007  -0.013   0.004 -15.423   0.007  -0.006   0.011  -0.004
  0.000  -0.007   0.000   0.007 -15.446   0.000   0.006   0.000
  9.478  -0.006  -0.011  -0.006   0.000  -3.753   0.004   0.009
 -0.006   9.455  -0.004   0.011   0.006   0.004  -3.733   0.003
 -0.011  -0.004   9.442  -0.004   0.000   0.009   0.003  -3.723
 -0.006   0.011  -0.004   9.455  -0.006   0.004  -0.009   0.003
  0.000   0.006   0.000  -0.006   9.477   0.000  -0.005   0.000
 -0.002   0.002  -0.001   0.002   0.000   0.004  -0.004  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.000   0.000  -0.003   0.000  -0.003   0.002   0.001
 -0.003   0.001   0.000   0.001   0.000   0.004  -0.003   0.002
  0.001  -0.003   0.000   0.000   0.000  -0.003   0.004   0.001
  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  -0.001   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.056  -0.007  -0.004  -0.007   0.000   0.074  -0.008  -0.003  -0.008   0.000   0.012  -0.007  -0.020   0.128  -0.020   0.004
 -0.007   2.055  -0.002   0.005   0.003  -0.008   0.070  -0.001   0.004   0.002  -0.011   0.007   0.015  -0.017   0.128  -0.001
 -0.004  -0.002   2.023  -0.002   0.000  -0.003  -0.001   0.032  -0.001   0.000   0.008   0.000   0.008   0.016   0.008  -0.001
 -0.007   0.005  -0.002   2.055  -0.003  -0.008   0.004  -0.001   0.070  -0.002  -0.011   0.007   0.128  -0.017   0.015  -0.063
  0.000   0.003   0.000  -0.003   2.020   0.000   0.002   0.000  -0.002   0.026   0.000   0.000   0.011   0.000  -0.011   0.000
  0.074  -0.008  -0.003  -0.008   0.000   0.091  -0.009   0.000  -0.009   0.000   0.014  -0.009  -0.020   0.209  -0.020   0.008
 -0.008   0.070  -0.001   0.004   0.002  -0.009   0.084   0.001   0.002   0.000  -0.012   0.009   0.009  -0.014   0.208  -0.008
 -0.003  -0.001   0.032  -0.001   0.000   0.000   0.001   0.039   0.001   0.000   0.018   0.008   0.008   0.013   0.008  -0.003
 -0.008   0.004  -0.001   0.070  -0.002  -0.009   0.002   0.001   0.084   0.000  -0.012   0.009   0.208  -0.014   0.009  -0.070
  0.000   0.002   0.000  -0.002   0.026   0.000   0.000   0.000   0.000   0.028   0.000   0.000   0.009   0.000  -0.009  -0.003
  0.012  -0.011   0.008  -0.011   0.000   0.014  -0.012   0.018  -0.012   0.000   1.456  -0.308  -0.037   0.042  -0.037   0.011
 -0.007   0.007   0.000   0.007   0.000  -0.009   0.009   0.008   0.009   0.000  -0.308   0.156   0.015  -0.017   0.015  -0.014
 -0.020   0.015   0.008   0.128   0.011  -0.020   0.009   0.008   0.208   0.009  -0.037   0.015   0.945  -0.036   0.016  -0.283
  0.128  -0.017   0.016  -0.017   0.000   0.209  -0.014   0.013  -0.014   0.000   0.042  -0.017  -0.036   1.093  -0.036   0.010
 -0.020   0.128   0.008   0.015  -0.011  -0.020   0.208   0.008   0.009  -0.009  -0.037   0.015   0.016  -0.036   0.945  -0.009
  0.004  -0.001  -0.001  -0.063   0.000   0.008  -0.008  -0.003  -0.070  -0.003   0.011  -0.014  -0.283   0.010  -0.009   0.110
 -0.063   0.003   0.001   0.003   0.000  -0.072   0.008  -0.004   0.008   0.000  -0.011   0.014   0.010  -0.305   0.010  -0.009
  0.004  -0.063  -0.001  -0.001   0.000   0.008  -0.070  -0.003  -0.008   0.003   0.011  -0.014  -0.009   0.010  -0.283   0.009
 total augmentation occupancy for first ion, spin component:           2
  0.003  -0.002   0.000  -0.002   0.000   0.005  -0.003   0.000  -0.003   0.000   0.001   0.001  -0.005   0.001  -0.005   0.001
 -0.002   0.003   0.000  -0.002   0.000  -0.003   0.005   0.001  -0.003   0.000   0.000   0.000  -0.004  -0.001   0.008   0.001
  0.000   0.000   0.001   0.000   0.000   0.000   0.001   0.002   0.001   0.000   0.000   0.000   0.002  -0.001   0.002  -0.001
 -0.002  -0.002   0.000   0.003   0.000  -0.003  -0.003   0.001   0.005   0.000   0.000   0.000   0.008  -0.001  -0.004  -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
  0.005  -0.003   0.000  -0.003   0.000   0.009  -0.005  -0.001  -0.005   0.000   0.002   0.001  -0.009   0.002  -0.009   0.001
 -0.003   0.005   0.001  -0.003   0.000  -0.005   0.009   0.001  -0.005   0.000  -0.001   0.000  -0.007  -0.001   0.015   0.001
  0.000   0.001   0.002   0.001   0.000  -0.001   0.001   0.004   0.001   0.000   0.001   0.000   0.004  -0.002   0.004  -0.001
 -0.003  -0.003   0.001   0.005   0.000  -0.005  -0.005   0.001   0.009   0.000  -0.001   0.000   0.015  -0.001  -0.007  -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   0.001   0.000  -0.001   0.000
  0.001   0.000   0.000   0.000   0.000   0.002  -0.001   0.001  -0.001   0.000  -0.008  -0.004  -0.001   0.005  -0.001   0.001
  0.001   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000  -0.004   0.001   0.000   0.003   0.000   0.000
 -0.005  -0.004   0.002   0.008   0.000  -0.009  -0.007   0.004   0.015   0.001  -0.001   0.000   0.028  -0.005  -0.015  -0.004
  0.001  -0.001  -0.001  -0.001   0.000   0.002  -0.001  -0.002  -0.001   0.000   0.005   0.003  -0.005  -0.012  -0.005   0.001
 -0.005   0.008   0.002  -0.004   0.000  -0.009   0.015   0.004  -0.007  -0.001  -0.001   0.000  -0.015  -0.005   0.028   0.002
  0.001   0.001  -0.001  -0.001   0.000   0.001   0.001  -0.001  -0.002   0.000   0.001   0.000  -0.004   0.001   0.002   0.001
 -0.001   0.000   0.000   0.000   0.000  -0.001   0.000   0.001   0.000   0.000   0.000  -0.001   0.001  -0.002   0.001   0.000
  0.001  -0.001  -0.001   0.001   0.000   0.001  -0.002  -0.001   0.001   0.000   0.001   0.000   0.002   0.001  -0.004   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.299979 eV

  energy  without entropy=      -25.313822  energy(sigma->0) =      -25.304594
 
    CHARGE:  cpu time    0.26: real time    0.20
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.42: real time    1.42
    STRESS:  cpu time    5.25: real time    1.54
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1577.77932 -1577.77932 -1577.77932  -160.21327  -160.21327  -160.21327
  Hartree  1032.02887  1032.02887  1032.02887  -109.60768  -109.60768  -109.60768
  E(xc)    -354.65161  -354.65161  -354.65161    -0.06841    -0.06841    -0.06841
  Local     -16.90359   -16.90359   -16.90359   270.81417   270.81417   270.81417
  n-local   180.35922   183.65516   183.65519    -2.81956    -2.93559    -2.81793
  augment     1.19462     1.19463     1.19461     1.34028     1.34029     1.34028
  Kinetic   474.40715   478.33563   478.33560    -2.72781    -3.60153    -2.72787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.07733     8.07733     8.07733    -3.61167    -3.61167    -3.61167
  in kB      72.65079    72.65079    72.65079   -32.48480   -32.48480   -32.48480
  external pressure =       72.65 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
 -----------------------------------------------------------------------------------------------
   -.137E+03 -.137E+03 0.136E+03   0.139E+03 0.139E+03 -.139E+03   -.975E+00 -.975E+00 0.157E+01   0.932E-02 0.932E-02 -.869E-02
   0.136E+03 -.137E+03 -.137E+03   -.139E+03 0.139E+03 0.139E+03   0.157E+01 -.975E+00 -.975E+00   -.867E-02 0.932E-02 0.934E-02
   -.137E+03 0.136E+03 -.137E+03   0.139E+03 -.139E+03 0.139E+03   -.975E+00 0.157E+01 -.975E+00   0.932E-02 -.867E-02 0.934E-02
   0.205E+03 0.205E+03 0.205E+03   -.209E+03 -.209E+03 -.209E+03   0.301E+01 0.301E+01 0.301E+01   -.321E-01 -.321E-01 -.321E-01
   -.685E+02 -.685E+02 0.684E+02   0.697E+02 0.697E+02 -.697E+02   -.838E+00 -.838E+00 0.106E+01   0.584E-02 0.584E-02 -.545E-02
   0.684E+02 -.685E+02 -.685E+02   -.697E+02 0.697E+02 0.697E+02   0.106E+01 -.838E+00 -.838E+00   -.544E-02 0.584E-02 0.584E-02
   -.685E+02 0.684E+02 -.685E+02   0.697E+02 -.697E+02 0.697E+02   -.838E+00 0.106E+01 -.838E+00   0.584E-02 -.544E-02 0.584E-02
 -----------------------------------------------------------------------------------------------
   -.200E+01 -.200E+01 -.200E+01   -.284E-13 0.142E-13 -.142E-13   0.201E+01 0.201E+01 0.201E+01   -.159E-01 -.159E-01 -.159E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.81330      2.81330      0.00000         1.405362      1.405362     -1.690681
      0.00000      2.81330      2.81330        -1.690681      1.405362      1.405362
      2.81330      0.00000      2.81330         1.405362     -1.690681      1.405362
      1.40665      1.40665      1.40665        -1.627548     -1.627548     -1.627548
      4.21995      4.21995      1.40665         0.379855      0.379855     -0.252207
      1.40665      4.21995      4.21995        -0.252207      0.379855      0.379855
      4.21995      1.40665      4.21995         0.379855     -0.252207      0.379855
 -----------------------------------------------------------------------------------
    total drift:                               -0.000934     -0.000934     -0.000934


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


    POTLOK:  cpu time    0.72: real time    0.64


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


  FORCES: max atom, RMS     2.818995    2.050392
  FORCE total and by dimension    5.424827    1.690681


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.69: real time    0.18
     LOOP+:  cpu time  157.94: real time   47.08
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.60: real time    0.51
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.69: real time    3.22
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.74: real time    4.08

 eigenvalue-minimisations  :   470
 total energy-change (2. order) :-0.5243046E-02  (-0.3907969E+02)
 number of electron   69.0000716 magnetization    1.0348902
 augmentation part    28.6799635 magnetization   -0.0633658

 Broyden mixing:
  rms(total) = 0.10858E+00    rms(broyden)= 0.10814E+00
  rms(prec ) = 0.16873E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4861.18560154
  -1/2 Hartree   DENC   =     -2976.34712160
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.54120047
  PAW double counting   =      6184.69124530    -7161.80364295
  entropy T*S    EENTRO =         0.00799543
  eigenvalues    EBANDS =      -592.71343261
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -25.30513596 eV

  energy without entropy =      -25.31313139  energy(sigma->0) =      -25.30780110


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.55: real time    2.91
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.50: real time    3.75

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.8838080E+00  (-0.8929371E+00)
 number of electron   69.0000715 magnetization    0.9920537
 augmentation part    28.6420957 magnetization   -0.0550340

 Broyden mixing:
  rms(total) = 0.58385E-01    rms(broyden)= 0.58304E-01
  rms(prec ) = 0.10274E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9209
  0.9209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4861.18560154
  -1/2 Hartree   DENC   =     -2974.84646779
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.53989428
  PAW double counting   =      6152.94373815    -7130.30091273
  entropy T*S    EENTRO =         0.00437340
  eigenvalues    EBANDS =      -594.84818923
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.18894393 eV

  energy without entropy =      -26.19331733  energy(sigma->0) =      -26.19040173


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.82: real time    3.26
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.77: real time    4.10

 eigenvalue-minimisations  :   467
 total energy-change (2. order) :-0.9054416E-02  (-0.1328122E-01)
 number of electron   69.0000716 magnetization    0.9506922
 augmentation part    28.6407315 magnetization   -0.0807169

 Broyden mixing:
  rms(total) = 0.36293E-01    rms(broyden)= 0.36269E-01
  rms(prec ) = 0.58895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2371
  0.9878  1.4865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4861.18560154
  -1/2 Hartree   DENC   =     -2975.25182262
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.57333286
  PAW double counting   =      6147.99356134    -7124.35270990
  entropy T*S    EENTRO =         0.00262845
  eigenvalues    EBANDS =      -595.48160848
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.19799834 eV

  energy without entropy =      -26.20062679  energy(sigma->0) =      -26.19887449


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.28: real time    3.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.26: real time    3.95

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.4698715E-03  (-0.7338380E-03)
 number of electron   69.0000716 magnetization    0.9319516
 augmentation part    28.6418255 magnetization   -0.0782909

 Broyden mixing:
  rms(total) = 0.14336E-01    rms(broyden)= 0.14334E-01
  rms(prec ) = 0.21684E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2907
  2.1225  1.0540  0.6957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4861.18560154
  -1/2 Hartree   DENC   =     -2976.42808308
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.62517251
  PAW double counting   =      6144.43207531    -7119.83833478
  entropy T*S    EENTRO =         0.00090498
  eigenvalues    EBANDS =      -595.30788342
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.19752847 eV

  energy without entropy =      -26.19843345  energy(sigma->0) =      -26.19783013


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




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


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.27: real time    2.84
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.31: real time    3.71

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.2629628E-03  (-0.1417015E-03)
 number of electron   69.0000716 magnetization    0.9267348
 augmentation part    28.6429722 magnetization   -0.0717452

 Broyden mixing:
  rms(total) = 0.58240E-02    rms(broyden)= 0.58236E-02
  rms(prec ) = 0.84542E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3075
  2.5136  1.0220  1.0220  0.6725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4861.18560154
  -1/2 Hartree   DENC   =     -2977.08342341
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.65370072
  PAW double counting   =      6142.42335039    -7117.23827230
  entropy T*S    EENTRO =         0.00011188
  eigenvalues    EBANDS =      -595.27187872
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.19779143 eV

  energy without entropy =      -26.19790331  energy(sigma->0) =      -26.19782873


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




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.59: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    9.40: real time    2.36
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   10.15: real time    3.02

 eigenvalue-minimisations  :   304
 total energy-change (2. order) :-0.2938569E-04  (-0.1323120E-04)
 number of electron   69.0000716 magnetization    0.9267348
 augmentation part    28.6429722 magnetization   -0.0717452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4861.18560154
  -1/2 Hartree   DENC   =     -2977.27915244
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.66230792
  PAW double counting   =      6141.78501535    -7116.45796946
  entropy T*S    EENTRO =        -0.00005839
  eigenvalues    EBANDS =      -595.22658381
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.19782082 eV

  energy without entropy =      -26.19776242  energy(sigma->0) =      -26.19780135


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -30.1577       2 -30.1577       3 -30.1577       4-107.7783       5 -51.1186
       6 -51.1186       7 -51.1186
 
 
 
 E-fermi :   3.6076     XC(G=0):  -9.3738     alpha+bet : -8.9697
   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     -19.4587      1.00000
      2     -19.4574      1.00000
      3     -19.4574      1.00000
      4     -19.3764      1.00000
      5     -19.3764      1.00000
      6     -11.6932      1.00000
      7     -11.6548      1.00000
      8     -11.6548      1.00000
      9     -11.6124      1.00000
     10     -11.5824      1.00000
     11     -11.5824      1.00000
     12     -11.5561      1.00000
     13     -11.5561      1.00000
     14     -11.5316      1.00000
     15     -11.5287      1.00000
     16     -11.5287      1.00000
     17     -11.5229      1.00000
     18     -11.4966      1.00000
     19     -11.4808      1.00000
     20     -11.4808      1.00000
     21      -8.7087      1.00000
     22      -7.3519      1.00000
     23      -7.3519      1.00000
     24      -7.1241      1.00000
     25      -2.8522      1.00000
     26      -2.8522      1.00000
     27      -1.5145      1.00000
     28       0.0307      1.00000
     29       0.0307      1.00000
     30       0.4453      1.00000
     31       1.1612      1.00000
     32       1.9750      1.00000
     33       2.3169      1.00000
     34       2.3169      1.00000
     35       3.4526      0.98332
     36       3.4526      0.98331
     37       5.5621      0.00000
     38       6.0597      0.00000
     39       6.0597      0.00000
     40       7.3761      0.00000
     41       8.1766      0.00000
     42       8.1766      0.00000
     43       8.8534      0.00000
     44       8.8534      0.00000
     45       9.0326      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4587      1.00000
      2     -19.4576      1.00000
      3     -19.4574      1.00000
      4     -19.3763      1.00000
      5     -19.3762      1.00000
      6     -11.6836      1.00000
      7     -11.6607      1.00000
      8     -11.6575      1.00000
      9     -11.6184      1.00000
     10     -11.5817      1.00000
     11     -11.5814      1.00000
     12     -11.5549      1.00000
     13     -11.5535      1.00000
     14     -11.5410      1.00000
     15     -11.5293      1.00000
     16     -11.5276      1.00000
     17     -11.5149      1.00000
     18     -11.4962      1.00000
     19     -11.4810      1.00000
     20     -11.4809      1.00000
     21      -8.6856      1.00000
     22      -7.4707      1.00000
     23      -7.3509      1.00000
     24      -7.0194      1.00000
     25      -3.0361      1.00000
     26      -2.8844      1.00000
     27      -1.2151      1.00000
     28       0.1220      1.00000
     29       0.2115      1.00000
     30       0.5135      1.00000
     31       1.3148      1.00000
     32       1.7023      1.00000
     33       1.8842      1.00000
     34       2.0260      1.00000
     35       3.5693      0.65883
     36       3.8177     -0.02961
     37       5.1263      0.00000
     38       5.7872      0.00000
     39       5.9989      0.00000
     40       7.6731      0.00000
     41       8.2547      0.00000
     42       8.3980      0.00000
     43       8.7779      0.00000
     44       9.0135      0.00000
     45       9.5467      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4482      1.00000
      2     -19.4420      1.00000
      3     -19.4420      1.00000
      4     -19.3500      1.00000
      5     -19.3500      1.00000
      6     -11.6792      1.00000
      7     -11.6413      1.00000
      8     -11.6413      1.00000
      9     -11.6062      1.00000
     10     -11.5718      1.00000
     11     -11.5718      1.00000
     12     -11.5502      1.00000
     13     -11.5502      1.00000
     14     -11.5231      1.00000
     15     -11.5227      1.00000
     16     -11.5227      1.00000
     17     -11.5150      1.00000
     18     -11.4921      1.00000
     19     -11.4764      1.00000
     20     -11.4764      1.00000
     21      -8.5872      1.00000
     22      -7.1888      1.00000
     23      -7.1888      1.00000
     24      -7.0075      1.00000
     25      -2.7555      1.00000
     26      -2.7555      1.00000
     27      -1.4092      1.00000
     28       0.1065      1.00000
     29       0.1065      1.00000
     30       0.6343      1.00000
     31       1.2933      1.00000
     32       2.0186      1.00000
     33       2.4988      1.00000
     34       2.4988      1.00000
     35       3.6986      0.15556
     36       3.6986      0.15556
     37       5.6082      0.00000
     38       6.1358      0.00000
     39       6.1358      0.00000
     40       7.4569      0.00000
     41       8.2697      0.00000
     42       8.2697      0.00000
     43       8.9559      0.00000
     44       8.9559      0.00000
     45       9.1166      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4482      1.00000
      2     -19.4422      1.00000
      3     -19.4421      1.00000
      4     -19.3499      1.00000
      5     -19.3498      1.00000
      6     -11.6696      1.00000
      7     -11.6489      1.00000
      8     -11.6441      1.00000
      9     -11.6063      1.00000
     10     -11.5765      1.00000
     11     -11.5712      1.00000
     12     -11.5480      1.00000
     13     -11.5470      1.00000
     14     -11.5339      1.00000
     15     -11.5232      1.00000
     16     -11.5191      1.00000
     17     -11.5084      1.00000
     18     -11.4916      1.00000
     19     -11.4768      1.00000
     20     -11.4766      1.00000
     21      -8.5610      1.00000
     22      -7.3623      1.00000
     23      -7.1874      1.00000
     24      -6.8407      1.00000
     25      -2.9778      1.00000
     26      -2.7937      1.00000
     27      -1.1025      1.00000
     28       0.2302      1.00000
     29       0.3613      1.00000
     30       0.6300      1.00000
     31       1.4175      1.00000
     32       1.8385      1.00000
     33       2.0839      1.00000
     34       2.1986      1.00000
     35       3.8292     -0.03300
     36       3.9316     -0.02214
     37       5.2065      0.00000
     38       5.8568      0.00000
     39       6.0636      0.00000
     40       7.7565      0.00000
     41       8.3325      0.00000
     42       8.4909      0.00000
     43       8.8722      0.00000
     44       9.0989      0.00000
     45       9.6277      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.380   0.008   0.016   0.008   0.000   9.415  -0.007  -0.014
  0.008 -15.356   0.004  -0.013  -0.007  -0.007   9.393  -0.004
  0.016   0.004 -15.342   0.004   0.000  -0.014  -0.004   9.381
  0.008  -0.013   0.004 -15.356   0.007  -0.007   0.012  -0.004
  0.000  -0.007   0.000   0.007 -15.377   0.000   0.007   0.000
  9.415  -0.007  -0.014  -0.007   0.000  -3.697   0.006   0.013
 -0.007   9.393  -0.004   0.012   0.007   0.006  -3.677   0.003
 -0.014  -0.004   9.381  -0.004   0.000   0.013   0.003  -3.668
 -0.007   0.012  -0.004   9.393  -0.007   0.006  -0.011   0.003
  0.000   0.007   0.000  -0.007   9.412   0.000  -0.006   0.000
  0.000   0.000   0.000   0.000   0.000   0.001  -0.001  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.001   0.000  -0.002  -0.001  -0.001  -0.001   0.000
 -0.002   0.001   0.001   0.001   0.000   0.003  -0.001   0.000
  0.001  -0.002   0.000   0.001   0.001  -0.001   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-15.374   0.007   0.016   0.007   0.000   9.409  -0.006  -0.015
  0.007 -15.351   0.004  -0.015  -0.007  -0.006   9.388  -0.004
  0.016   0.004 -15.338   0.004   0.000  -0.015  -0.004   9.377
  0.007  -0.015   0.004 -15.351   0.007  -0.006   0.013  -0.004
  0.000  -0.007   0.000   0.007 -15.373   0.000   0.007   0.000
  9.409  -0.006  -0.015  -0.006   0.000  -3.690   0.005   0.013
 -0.006   9.388  -0.004   0.013   0.007   0.005  -3.672   0.003
 -0.015  -0.004   9.377  -0.004   0.000   0.013   0.003  -3.664
 -0.006   0.013  -0.004   9.388  -0.007   0.005  -0.012   0.003
  0.000   0.007   0.000  -0.007   9.409   0.000  -0.006   0.000
  0.000   0.000   0.000   0.000   0.000   0.001  -0.001  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.001  -0.001  -0.002  -0.001  -0.001  -0.001   0.001
 -0.002   0.001   0.001   0.001   0.000   0.003  -0.001   0.000
  0.001  -0.002  -0.001   0.001   0.001  -0.001   0.003   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
 total augmentation occupancy for first ion, spin component:           1
  2.055   0.000   0.004   0.000   0.000   0.073   0.000   0.005   0.000   0.000  -0.007   0.010  -0.001   0.125  -0.001  -0.002
  0.000   2.048   0.002  -0.004  -0.002   0.000   0.063   0.002  -0.005  -0.003   0.006  -0.007  -0.009   0.004   0.119   0.008
  0.004   0.002   2.019   0.002   0.000   0.005   0.002   0.028   0.002   0.000   0.003   0.004   0.007   0.012   0.007  -0.004
  0.000  -0.004   0.002   2.048   0.002   0.000  -0.005   0.002   0.063   0.003   0.006  -0.007   0.119   0.004  -0.009  -0.059
  0.000  -0.002   0.000   0.002   2.018   0.000  -0.003   0.000   0.003   0.025   0.000   0.000   0.010   0.000  -0.010  -0.005
  0.073   0.000   0.005   0.000   0.000   0.091   0.000   0.008   0.000   0.000  -0.016   0.006   0.002   0.206   0.002  -0.003
  0.000   0.063   0.002  -0.005  -0.003   0.000   0.077   0.003  -0.007  -0.004   0.015  -0.004  -0.019   0.011   0.195   0.006
  0.005   0.002   0.028   0.002   0.000   0.008   0.003   0.036   0.003   0.000   0.009   0.011   0.010   0.016   0.010  -0.004
  0.000  -0.005   0.002   0.063   0.003   0.000  -0.007   0.003   0.077   0.004   0.015  -0.004   0.195   0.011  -0.019  -0.065
  0.000  -0.003   0.000   0.003   0.025   0.000  -0.004   0.000   0.004   0.028   0.000   0.000   0.016   0.000  -0.016  -0.005
 -0.007   0.006   0.003   0.006   0.000  -0.016   0.015   0.009   0.015   0.000   1.456  -0.298  -0.020   0.001  -0.020   0.003
  0.010  -0.007   0.004  -0.007   0.000   0.006  -0.004   0.011  -0.004   0.000  -0.298   0.145  -0.005   0.004  -0.005  -0.001
 -0.001  -0.009   0.007   0.119   0.010   0.002  -0.019   0.010   0.195   0.016  -0.020  -0.005   0.919   0.012  -0.058  -0.276
  0.125   0.004   0.012   0.004   0.000   0.206   0.011   0.016   0.011   0.000   0.001   0.004   0.012   1.042   0.012  -0.014
 -0.001   0.119   0.007  -0.009  -0.010   0.002   0.195   0.010  -0.019  -0.016  -0.020  -0.005  -0.058   0.012   0.919   0.020
 -0.002   0.008  -0.004  -0.059  -0.005  -0.003   0.006  -0.004  -0.065  -0.005   0.003  -0.001  -0.276  -0.014   0.020   0.105
 -0.060  -0.004  -0.001  -0.004   0.000  -0.068  -0.005  -0.004  -0.005   0.000   0.007  -0.002  -0.014  -0.285  -0.014   0.006
 -0.002  -0.059  -0.004   0.008   0.005  -0.003  -0.065  -0.004   0.006   0.005   0.003  -0.001   0.020  -0.014  -0.276  -0.007
 total augmentation occupancy for first ion, spin component:           2
  0.003  -0.001   0.000  -0.001   0.000   0.005  -0.002   0.000  -0.002   0.000   0.000   0.000  -0.006   0.003  -0.006   0.001
 -0.001   0.002   0.000  -0.002   0.000  -0.002   0.004   0.000  -0.003   0.000   0.000   0.000  -0.003  -0.001   0.008   0.001
  0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.002   0.000   0.000   0.000   0.000   0.002  -0.001   0.002   0.000
 -0.001  -0.002   0.000   0.002   0.000  -0.002  -0.003   0.000   0.004   0.000   0.000   0.000   0.008  -0.001  -0.003  -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   0.001   0.000  -0.001   0.000
  0.005  -0.002   0.000  -0.002   0.000   0.009  -0.004  -0.001  -0.004   0.000   0.000   0.000  -0.010   0.005  -0.010   0.001
 -0.002   0.004   0.000  -0.003   0.000  -0.004   0.008   0.001  -0.004  -0.001   0.000   0.000  -0.006  -0.002   0.014   0.001
  0.000   0.000   0.002   0.000   0.000  -0.001   0.001   0.003   0.001   0.000   0.001   0.001   0.003  -0.001   0.003   0.000
 -0.002  -0.003   0.000   0.004   0.000  -0.004  -0.004   0.001   0.008   0.001   0.000   0.000   0.014  -0.002  -0.006  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.001   0.000   0.000   0.000   0.001   0.000  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.007  -0.004   0.002   0.002   0.002   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000  -0.004   0.002   0.002   0.001   0.002  -0.001
 -0.006  -0.003   0.002   0.008   0.001  -0.010  -0.006   0.003   0.014   0.001   0.002   0.002   0.029  -0.007  -0.013  -0.004
  0.003  -0.001  -0.001  -0.001   0.000   0.005  -0.002  -0.001  -0.002   0.000   0.002   0.001  -0.007  -0.005  -0.007   0.001
 -0.006   0.008   0.002  -0.003  -0.001  -0.010   0.014   0.003  -0.006  -0.001   0.002   0.002  -0.013  -0.007   0.029   0.002
  0.001   0.001   0.000  -0.001   0.000   0.001   0.001   0.000  -0.002   0.000   0.000  -0.001  -0.004   0.001   0.002   0.001
 -0.001   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.002   0.001   0.000
  0.001  -0.001   0.000   0.001   0.000   0.001  -0.002   0.000   0.001   0.000   0.000  -0.001   0.002   0.001  -0.004   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.197821 eV

  energy  without entropy=      -26.197762  energy(sigma->0) =      -26.197801
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.44: real time    1.44
    STRESS:  cpu time    5.28: real time    1.57
    FORCOR:  cpu time    0.53: real time    0.53
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1620.39724 -1620.39724 -1620.39724  -106.17992  -106.17992  -106.17992
  Hartree   992.45037   992.45037   992.45037   -81.83934   -81.83934   -81.83934
  E(xc)    -354.46724  -354.46724  -354.46724    -0.01193    -0.01193    -0.01193
  Local      67.98009    67.98009    67.98009   190.30745   190.30745   190.30745
  n-local   176.65921   179.77797   179.77798    -2.10667    -1.35159    -2.10531
  augment     1.11148     1.11146     1.11150     0.83660     0.83664     0.83661
  Kinetic   473.29421   476.60771   476.60771    -4.50362    -4.65584    -4.50364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.52476     5.52476     5.52476    -3.29601    -3.29601    -3.29601
  in kB      49.69191    49.69191    49.69191   -29.64562   -29.64562   -29.64562
  external pressure =       49.69 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
 -----------------------------------------------------------------------------------------------
   -.936E+02 -.936E+02 0.643E+02   0.935E+02 0.935E+02 -.657E+02   0.438E+00 0.438E+00 0.104E+01   -.218E-01 -.218E-01 -.331E-01
   0.643E+02 -.936E+02 -.936E+02   -.657E+02 0.935E+02 0.935E+02   0.104E+01 0.438E+00 0.438E+00   -.331E-01 -.218E-01 -.218E-01
   -.936E+02 0.643E+02 -.936E+02   0.935E+02 -.657E+02 0.935E+02   0.438E+00 0.104E+01 0.438E+00   -.218E-01 -.331E-01 -.218E-01
   0.174E+03 0.174E+03 0.174E+03   -.177E+03 -.177E+03 -.177E+03   0.247E+01 0.247E+01 0.247E+01   -.163E+00 -.163E+00 -.163E+00
   -.646E+02 -.646E+02 0.747E+02   0.659E+02 0.659E+02 -.759E+02   -.881E+00 -.881E+00 0.891E+00   0.100E-01 0.100E-01 -.175E-03
   0.747E+02 -.646E+02 -.646E+02   -.759E+02 0.659E+02 0.659E+02   0.891E+00 -.881E+00 -.881E+00   -.167E-03 0.100E-01 0.100E-01
   -.646E+02 0.747E+02 -.646E+02   0.659E+02 -.759E+02 0.659E+02   -.881E+00 0.891E+00 -.881E+00   0.100E-01 -.167E-03 0.100E-01
 -----------------------------------------------------------------------------------------------
   -.330E+01 -.330E+01 -.330E+01   -.853E-13 -.142E-12 -.142E-13   0.352E+01 0.352E+01 0.352E+01   -.220E+00 -.220E+00 -.220E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.88110      2.88110     -0.08156         0.307507      0.307507     -0.320287
     -0.08156      2.88110      2.88110        -0.320287      0.307507      0.307507
      2.88110     -0.08156      2.88110         0.307507     -0.320287      0.307507
      1.32813      1.32813      1.32813        -0.833463     -0.833463     -0.833463
      4.23828      4.23828      1.39448         0.453089      0.453089     -0.367443
      1.39448      4.23828      4.23828        -0.367443      0.453089      0.453089
      4.23828      1.39448      4.23828         0.453089     -0.367443      0.453089
 -----------------------------------------------------------------------------------
    total drift:                               -0.003926     -0.003926     -0.003881
 d Force = 0.9413681E+00[ 0.463E+00, 0.142E+01]  d Energy = 0.8978415E+00 0.435E-01
 d Force = 0.1281116E+03[ 0.106E+03, 0.150E+03]  d Ewald  = 0.1278544E+03 0.257E+00


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


    POTLOK:  cpu time    0.72: real time    0.64


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


  FORCES: max atom, RMS     1.443600    0.810280
  FORCE total and by dimension    2.143799    0.833463
 Steepest descent step on ions:
 trial-energy change:   -0.897841  1 .order   -0.941368   -1.419721   -0.463015
  (g-gl).g = 0.142E+01      g.g   = 0.142E+01  gl.gl    = 0.000E+00
 g(Force)  = 0.142E+01   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.31236  (harmonic =   1.48397) maximal distance =0.15677415
 next E    =   -26.403260   (d E  =  -1.10328)


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.72: real time    0.19
     LOOP+:  cpu time   85.11: real time   27.55
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.60: real time    0.51
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.77: real time    3.25
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.82: real time    4.11

 eigenvalue-minimisations  :   476
 total energy-change (2. order) : 0.1893913E+01  (-0.7516613E+02)
 number of electron   69.0000571 magnetization    0.6525381
 augmentation part    28.7585402 magnetization   -0.0137136

 Broyden mixing:
  rms(total) = 0.15242E+00    rms(broyden)= 0.15187E+00
  rms(prec ) = 0.24825E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4963.98310600
  -1/2 Hartree   DENC   =     -2879.67996945
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.37206954
  PAW double counting   =      6141.64895843    -7116.32493043
  entropy T*S    EENTRO =        -0.00689589
  eigenvalues    EBANDS =      -587.83422576
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -24.30387801 eV

  energy without entropy =      -24.29698212  energy(sigma->0) =      -24.30157938


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.56: real time    2.91
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.51: real time    3.76

 eigenvalue-minimisations  :   400
 total energy-change (2. order) :-0.2031047E+01  (-0.2051080E+01)
 number of electron   69.0000570 magnetization    0.5015540
 augmentation part    28.6777989 magnetization    0.0126778

 Broyden mixing:
  rms(total) = 0.69738E-01    rms(broyden)= 0.69602E-01
  rms(prec ) = 0.12970E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9118
  0.9118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4963.98310600
  -1/2 Hartree   DENC   =     -2875.35982741
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.31831328
  PAW double counting   =      6106.27037484    -7082.86154245
  entropy T*S    EENTRO =        -0.00505843
  eigenvalues    EBANDS =      -592.21830085
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.33492548 eV

  energy without entropy =      -26.32986705  energy(sigma->0) =      -26.33323934


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.87: real time    2.99
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.82: real time    3.84

 eigenvalue-minimisations  :   419
 total energy-change (2. order) :-0.2117054E-01  (-0.2530066E-01)
 number of electron   69.0000569 magnetization    0.3198241
 augmentation part    28.6603364 magnetization   -0.0677946

 Broyden mixing:
  rms(total) = 0.43832E-01    rms(broyden)= 0.43803E-01
  rms(prec ) = 0.71215E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1382
  1.0020  1.2743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4963.98310600
  -1/2 Hartree   DENC   =     -2876.02186082
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.36048019
  PAW double counting   =      6107.60183545    -7083.02384039
  entropy T*S    EENTRO =        -0.00441660
  eigenvalues    EBANDS =      -592.78940940
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.35609602 eV

  energy without entropy =      -26.35167943  energy(sigma->0) =      -26.35462382


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   13.77: real time    3.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   14.76: real time    4.37

 eigenvalue-minimisations  :   512
 total energy-change (2. order) :-0.2179135E-02  (-0.1640705E-02)
 number of electron   69.0000570 magnetization    0.1854544
 augmentation part    28.6662548 magnetization   -0.0662979

 Broyden mixing:
  rms(total) = 0.21441E-01    rms(broyden)= 0.21434E-01
  rms(prec ) = 0.32555E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3200
  2.2096  1.0510  0.6995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4963.98310600
  -1/2 Hartree   DENC   =     -2876.73544032
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.38411377
  PAW double counting   =      6110.30366514    -7084.00089821
  entropy T*S    EENTRO =        -0.00375498
  eigenvalues    EBANDS =      -593.82707610
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.35827516 eV

  energy without entropy =      -26.35452018  energy(sigma->0) =      -26.35702350


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




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


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.26: real time    2.83
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.32: real time    3.70

 eigenvalue-minimisations  :   395
 total energy-change (2. order) :-0.1442968E-02  (-0.3488305E-03)
 number of electron   69.0000570 magnetization    0.1059938
 augmentation part    28.6671336 magnetization   -0.0431481

 Broyden mixing:
  rms(total) = 0.90949E-02    rms(broyden)= 0.90936E-02
  rms(prec ) = 0.12800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3651
  2.7266  1.0279  1.0279  0.6782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4963.98310600
  -1/2 Hartree   DENC   =     -2877.70373259
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.42108972
  PAW double counting   =      6112.25969482    -7085.36602390
  entropy T*S    EENTRO =        -0.00355275
  eigenvalues    EBANDS =      -593.48830896
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.35971813 eV

  energy without entropy =      -26.35616538  energy(sigma->0) =      -26.35853388


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




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


    POTLOK:  cpu time    0.60: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.84: real time    2.74
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.03: real time    0.02
    --------------------------------------------
      LOOP:  cpu time   11.92: real time    3.62

 eigenvalue-minimisations  :   376
 total energy-change (2. order) :-0.4238058E-03  (-0.6782207E-04)
 number of electron   69.0000570 magnetization    0.0730497
 augmentation part    28.6664704 magnetization   -0.0138453

 Broyden mixing:
  rms(total) = 0.46173E-02    rms(broyden)= 0.46167E-02
  rms(prec ) = 0.62410E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4026
  3.0541  1.2583  1.2583  0.6518  0.7903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4963.98310600
  -1/2 Hartree   DENC   =     -2878.13785401
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.43970263
  PAW double counting   =      6112.70171606    -7085.63431232
  entropy T*S    EENTRO =        -0.00349793
  eigenvalues    EBANDS =      -593.24701190
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.36014193 eV

  energy without entropy =      -26.35664400  energy(sigma->0) =      -26.35897595


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




----------------------------------------- Iteration    3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.58: real time    0.51
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    8.54: real time    2.14
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    9.27: real time    2.78

 eigenvalue-minimisations  :   262
 total energy-change (2. order) :-0.7256058E-04  (-0.1323786E-04)
 number of electron   69.0000570 magnetization    0.0730497
 augmentation part    28.6664704 magnetization   -0.0138453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4963.98310600
  -1/2 Hartree   DENC   =     -2878.18148186
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.44241273
  PAW double counting   =      6112.52066035    -7085.45429219
  entropy T*S    EENTRO =        -0.00348999
  eigenvalues    EBANDS =      -593.20513906
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.36021449 eV

  energy without entropy =      -26.35672450  energy(sigma->0) =      -26.35905116


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -30.1673       2 -30.1673       3 -30.1673       4-107.7192       5 -51.0765
       6 -51.0765       7 -51.0765
 
 
 
 E-fermi :   3.7511     XC(G=0):  -9.4006     alpha+bet : -8.9697
   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     -19.3564      1.00000
      2     -19.3357      1.00000
      3     -19.3357      1.00000
      4     -19.2533      1.00000
      5     -19.2533      1.00000
      6     -11.6895      1.00000
      7     -11.6702      1.00000
      8     -11.6702      1.00000
      9     -11.5982      1.00000
     10     -11.5770      1.00000
     11     -11.5770      1.00000
     12     -11.5624      1.00000
     13     -11.5624      1.00000
     14     -11.5323      1.00000
     15     -11.5323      1.00000
     16     -11.5299      1.00000
     17     -11.5111      1.00000
     18     -11.5062      1.00000
     19     -11.4867      1.00000
     20     -11.4867      1.00000
     21      -8.5268      1.00000
     22      -7.3456      1.00000
     23      -7.3456      1.00000
     24      -6.8703      1.00000
     25      -2.5471      1.00000
     26      -2.5471      1.00000
     27      -1.9380      1.00000
     28      -0.0899      1.00000
     29      -0.0899      1.00000
     30       0.5794      1.00000
     31       1.2817      1.00000
     32       1.9372      1.00000
     33       2.6392      1.00000
     34       2.6392      1.00000
     35       3.6361      0.90836
     36       3.6361      0.90836
     37       5.7139      0.00000
     38       6.2269      0.00000
     39       6.2269      0.00000
     40       6.7107      0.00000
     41       8.2622      0.00000
     42       8.2622      0.00000
     43       8.8422      0.00000
     44       8.8422      0.00000
     45       8.9508      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.3565      1.00000
      2     -19.3359      1.00000
      3     -19.3357      1.00000
      4     -19.2532      1.00000
      5     -19.2531      1.00000
      6     -11.6934      1.00000
      7     -11.6727      1.00000
      8     -11.6631      1.00000
      9     -11.5950      1.00000
     10     -11.5883      1.00000
     11     -11.5791      1.00000
     12     -11.5589      1.00000
     13     -11.5554      1.00000
     14     -11.5405      1.00000
     15     -11.5354      1.00000
     16     -11.5178      1.00000
     17     -11.5084      1.00000
     18     -11.5084      1.00000
     19     -11.4894      1.00000
     20     -11.4874      1.00000
     21      -8.5647      1.00000
     22      -7.3402      1.00000
     23      -7.1899      1.00000
     24      -6.9283      1.00000
     25      -3.2720      1.00000
     26      -2.6336      1.00000
     27      -1.1171      1.00000
     28       0.1151      1.00000
     29       0.1737      1.00000
     30       1.0126      1.00000
     31       1.4092      1.00000
     32       1.4840      1.00000
     33       1.9955      1.00000
     34       2.2825      1.00000
     35       3.8502      0.13239
     36       3.9862     -0.03506
     37       4.8619      0.00000
     38       5.7747      0.00000
     39       5.9289      0.00000
     40       7.5493      0.00000
     41       8.0654      0.00000
     42       8.4216      0.00000
     43       8.7275      0.00000
     44       8.9531      0.00000
     45       9.7121      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.3541      1.00000
      2     -19.3329      1.00000
      3     -19.3329      1.00000
      4     -19.2486      1.00000
      5     -19.2486      1.00000
      6     -11.6883      1.00000
      7     -11.6692      1.00000
      8     -11.6692      1.00000
      9     -11.5976      1.00000
     10     -11.5761      1.00000
     11     -11.5761      1.00000
     12     -11.5619      1.00000
     13     -11.5619      1.00000
     14     -11.5318      1.00000
     15     -11.5318      1.00000
     16     -11.5293      1.00000
     17     -11.5106      1.00000
     18     -11.5055      1.00000
     19     -11.4863      1.00000
     20     -11.4863      1.00000
     21      -8.5173      1.00000
     22      -7.3369      1.00000
     23      -7.3369      1.00000
     24      -6.8561      1.00000
     25      -2.5390      1.00000
     26      -2.5390      1.00000
     27      -1.9320      1.00000
     28      -0.0834      1.00000
     29      -0.0834      1.00000
     30       0.5892      1.00000
     31       1.2910      1.00000
     32       1.9442      1.00000
     33       2.6541      1.00000
     34       2.6541      1.00000
     35       3.6520      0.86740
     36       3.6520      0.86740
     37       5.7181      0.00000
     38       6.2347      0.00000
     39       6.2347      0.00000
     40       6.7159      0.00000
     41       8.2693      0.00000
     42       8.2693      0.00000
     43       8.8515      0.00000
     44       8.8515      0.00000
     45       8.9562      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.3541      1.00000
      2     -19.3331      1.00000
      3     -19.3329      1.00000
      4     -19.2485      1.00000
      5     -19.2484      1.00000
      6     -11.6923      1.00000
      7     -11.6717      1.00000
      8     -11.6619      1.00000
      9     -11.5940      1.00000
     10     -11.5878      1.00000
     11     -11.5782      1.00000
     12     -11.5583      1.00000
     13     -11.5548      1.00000
     14     -11.5399      1.00000
     15     -11.5348      1.00000
     16     -11.5173      1.00000
     17     -11.5080      1.00000
     18     -11.5077      1.00000
     19     -11.4890      1.00000
     20     -11.4869      1.00000
     21      -8.5559      1.00000
     22      -7.3315      1.00000
     23      -7.1777      1.00000
     24      -6.9165      1.00000
     25      -3.2676      1.00000
     26      -2.6261      1.00000
     27      -1.1089      1.00000
     28       0.1230      1.00000
     29       0.1832      1.00000
     30       1.0251      1.00000
     31       1.4181      1.00000
     32       1.4945      1.00000
     33       2.0043      1.00000
     34       2.2957      1.00000
     35       3.8677      0.08763
     36       3.9958     -0.03546
     37       4.8672      0.00000
     38       5.7812      0.00000
     39       5.9369      0.00000
     40       7.5574      0.00000
     41       8.0718      0.00000
     42       8.4285      0.00000
     43       8.7359      0.00000
     44       8.9597      0.00000
     45       9.7206      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.379   0.013   0.025   0.013   0.000   9.414  -0.012  -0.023
  0.013 -15.361   0.007  -0.022  -0.013  -0.012   9.397  -0.007
  0.025   0.007 -15.350   0.007   0.000  -0.023  -0.007   9.388
  0.013  -0.022   0.007 -15.361   0.013  -0.012   0.020  -0.007
  0.000  -0.013   0.000   0.013 -15.376   0.000   0.012   0.000
  9.414  -0.012  -0.023  -0.012   0.000  -3.694   0.011   0.022
 -0.012   9.397  -0.007   0.020   0.012   0.011  -3.680   0.006
 -0.023  -0.007   9.388  -0.007   0.000   0.022   0.006  -3.673
 -0.012   0.020  -0.007   9.397  -0.012   0.011  -0.019   0.006
  0.000   0.012   0.000  -0.012   9.412   0.000  -0.011   0.000
  0.002  -0.001   0.000  -0.001   0.000  -0.002   0.001  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002  -0.001  -0.002  -0.002   0.000  -0.003   0.000
 -0.002   0.001   0.002   0.001   0.000   0.003   0.001  -0.002
  0.001  -0.002  -0.001   0.002   0.002   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-15.379   0.013   0.025   0.013   0.000   9.413  -0.012  -0.023
  0.013 -15.361   0.007  -0.022  -0.013  -0.012   9.397  -0.007
  0.025   0.007 -15.350   0.007   0.000  -0.023  -0.007   9.388
  0.013  -0.022   0.007 -15.361   0.013  -0.012   0.020  -0.007
  0.000  -0.013   0.000   0.013 -15.376   0.000   0.012   0.000
  9.413  -0.012  -0.023  -0.012   0.000  -3.694   0.011   0.022
 -0.012   9.397  -0.007   0.020   0.012   0.011  -3.680   0.006
 -0.023  -0.007   9.388  -0.007   0.000   0.022   0.006  -3.673
 -0.012   0.020  -0.007   9.397  -0.012   0.011  -0.019   0.006
  0.000   0.012   0.000  -0.012   9.411   0.000  -0.011   0.000
  0.002  -0.001   0.000  -0.001   0.000  -0.002   0.001  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002  -0.001  -0.002  -0.002   0.000  -0.003   0.000
 -0.002   0.001   0.002   0.001   0.000   0.003   0.001  -0.002
  0.001  -0.002  -0.001   0.002   0.002   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.055   0.006   0.013   0.006   0.000   0.073   0.007   0.017   0.007   0.000  -0.025   0.026   0.019   0.118   0.019  -0.007
  0.006   2.044   0.004  -0.010  -0.007   0.007   0.059   0.004  -0.012  -0.008   0.020  -0.018  -0.031   0.023   0.111   0.016
  0.013   0.004   2.018   0.004   0.000   0.017   0.004   0.028   0.004   0.000  -0.003   0.007   0.008   0.019   0.008  -0.008
  0.006  -0.010   0.004   2.044   0.007   0.007  -0.012   0.004   0.059   0.008   0.020  -0.018   0.111   0.023  -0.031  -0.055
  0.000  -0.007   0.000   0.007   2.019   0.000  -0.008   0.000   0.008   0.027   0.000   0.000   0.016   0.000  -0.016  -0.013
  0.073   0.007   0.017   0.007   0.000   0.092   0.009   0.021   0.009   0.000  -0.047   0.019   0.027   0.193   0.027  -0.013
  0.007   0.059   0.004  -0.012  -0.008   0.009   0.073   0.004  -0.015  -0.009   0.038  -0.013  -0.046   0.033   0.181   0.017
  0.017   0.004   0.028   0.004   0.000   0.021   0.004   0.038   0.004   0.000  -0.002   0.013   0.015   0.034   0.015  -0.006
  0.007  -0.012   0.004   0.059   0.008   0.009  -0.015   0.004   0.073   0.009   0.038  -0.013   0.181   0.033  -0.046  -0.060
  0.000  -0.008   0.000   0.008   0.027   0.000  -0.009   0.000   0.009   0.031   0.000   0.000   0.031   0.000  -0.031  -0.009
 -0.025   0.020  -0.003   0.020   0.000  -0.047   0.038  -0.002   0.038   0.000   1.465  -0.289  -0.015  -0.030  -0.015   0.001
  0.026  -0.018   0.007  -0.018   0.000   0.019  -0.013   0.013  -0.013   0.000  -0.289   0.140  -0.022   0.016  -0.022   0.009
  0.019  -0.031   0.008   0.111   0.016   0.027  -0.046   0.015   0.181   0.031  -0.015  -0.022   0.905   0.067  -0.146  -0.272
  0.118   0.023   0.019   0.023   0.000   0.193   0.033   0.034   0.033   0.000  -0.030   0.016   0.067   0.982   0.067  -0.036
  0.019   0.111   0.008  -0.031  -0.016   0.027   0.181   0.015  -0.046  -0.031  -0.015  -0.022  -0.146   0.067   0.905   0.050
 -0.007   0.016  -0.008  -0.055  -0.013  -0.013   0.017  -0.006  -0.060  -0.009   0.001   0.009  -0.272  -0.036   0.050   0.103
 -0.056  -0.008  -0.007  -0.008   0.000  -0.062  -0.015  -0.008  -0.015   0.000   0.019  -0.012  -0.036  -0.265  -0.036   0.017
 -0.007  -0.055  -0.008   0.016   0.013  -0.013  -0.060  -0.006   0.017   0.009   0.001   0.009   0.050  -0.036  -0.272  -0.023
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   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   0.000   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   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
  0.001   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000  -0.001   0.001  -0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   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   0.001   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   0.000   0.000   0.000   0.000  -0.001  -0.001   0.001  -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  -0.001   0.000   0.000   0.000   0.000   0.000
 -0.001   0.000   0.000   0.001   0.000  -0.001   0.000   0.000   0.001   0.000   0.001   0.000   0.003  -0.001  -0.001   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  -0.001   0.001  -0.001   0.000
 -0.001   0.001   0.000   0.000   0.000  -0.001   0.001   0.000   0.000   0.000   0.001   0.000  -0.001  -0.001   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.360214 eV

  energy  without entropy=      -26.356724  energy(sigma->0) =      -26.359051
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.42: real time    1.42
    STRESS:  cpu time    5.25: real time    1.54
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1654.66280 -1654.66280 -1654.66280   -73.88822   -73.88822   -73.88822
  Hartree   959.36890   959.36890   959.36890   -66.88104   -66.88104   -66.88104
  E(xc)    -354.36976  -354.36976  -354.36976     0.05161     0.05161     0.05161
  Local     137.62071   137.62071   137.62071   143.34419   143.34419   143.34419
  n-local   174.90320   176.84364   176.84364    -1.89966     0.70410    -1.89917
  augment     0.83551     0.83548     0.83552     0.64357     0.64361     0.64364
  Kinetic   473.65761   475.04845   475.04846    -6.77961    -5.37908    -6.77962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.17991     4.17991     4.17991    -4.07420    -4.07420    -4.07420
  in kB      37.59580    37.59580    37.59580   -36.64504   -36.64504   -36.64504
  external pressure =       37.60 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
 -----------------------------------------------------------------------------------------------
   -.398E+02 -.398E+02 -.157E+02   0.373E+02 0.373E+02 0.156E+02   0.199E+01 0.199E+01 0.766E+00   -.354E-02 -.354E-02 -.153E-01
   -.157E+02 -.398E+02 -.398E+02   0.156E+02 0.373E+02 0.373E+02   0.766E+00 0.199E+01 0.199E+01   -.153E-01 -.355E-02 -.354E-02
   -.398E+02 -.157E+02 -.398E+02   0.373E+02 0.156E+02 0.373E+02   0.199E+01 0.766E+00 0.199E+01   -.355E-02 -.153E-01 -.354E-02
   0.127E+03 0.127E+03 0.127E+03   -.128E+03 -.128E+03 -.128E+03   0.134E+01 0.134E+01 0.134E+01   -.756E-01 -.756E-01 -.756E-01
   -.591E+02 -.591E+02 0.819E+02   0.607E+02 0.607E+02 -.831E+02   -.920E+00 -.920E+00 0.691E+00   0.183E-02 0.183E-02 0.214E-02
   0.819E+02 -.591E+02 -.591E+02   -.831E+02 0.607E+02 0.607E+02   0.691E+00 -.920E+00 -.920E+00   0.215E-02 0.183E-02 0.184E-02
   -.591E+02 0.819E+02 -.591E+02   0.607E+02 -.831E+02 0.607E+02   -.920E+00 0.691E+00 -.920E+00   0.183E-02 0.215E-02 0.184E-02
 -----------------------------------------------------------------------------------------------
   -.480E+01 -.480E+01 -.480E+01   0.213E-13 0.284E-13 0.000E+00   0.493E+01 0.493E+01 0.493E+01   -.922E-01 -.922E-01 -.922E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.97007      2.97007     -0.18860        -0.470728     -0.470728      0.623877
     -0.18860      2.97007      2.97007         0.623877     -0.470728     -0.470728
      2.97007     -0.18860      2.97007        -0.470728      0.623877     -0.470728
      1.22509      1.22509      1.22509        -0.399221     -0.399221     -0.399221
      4.26232      4.26232      1.37852         0.626913      0.626913     -0.537024
      1.37852      4.26232      4.26232        -0.537024      0.626913      0.626913
      4.26232      1.37852      4.26232         0.626913     -0.537024      0.626913
 -----------------------------------------------------------------------------------
    total drift:                                0.031631      0.031631      0.031686
 d Force = 0.1977992E+00[-0.212E+00, 0.608E+00]  d Energy = 0.1623937E+00 0.354E-01
 d Force = 0.1031637E+03[ 0.674E+02, 0.139E+03]  d Ewald  = 0.1027975E+03 0.366E+00


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


    POTLOK:  cpu time    0.72: real time    0.64


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


  FORCES: max atom, RMS     1.036549    0.941019
  FORCE total and by dimension    2.489701    0.626913


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.65: real time    0.17
     LOOP+:  cpu time   96.68: real time   31.07
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.60: real time    0.51
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.44: real time    2.88
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.48: real time    3.73

 eigenvalue-minimisations  :   406
 total energy-change (2. order) : 0.4150541E-01  (-0.3926879E+01)
 number of electron   68.9999656 magnetization    0.0325437
 augmentation part    28.6376164 magnetization   -0.0015036

 Broyden mixing:
  rms(total) = 0.38766E-01    rms(broyden)= 0.38593E-01
  rms(prec ) = 0.65252E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4944.21250802
  -1/2 Hartree   DENC   =     -2897.27642297
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.50675782
  PAW double counting   =      6112.34410236    -7085.28845371
  entropy T*S    EENTRO =        -0.00667498
  eigenvalues    EBANDS =      -593.88965855
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.31863652 eV

  energy without entropy =      -26.31196154  energy(sigma->0) =      -26.31641152


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.20: real time    3.09
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.15: real time    3.94

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.7424798E-01  (-0.7604855E-01)
 number of electron   68.9999656 magnetization    0.0274062
 augmentation part    28.6647903 magnetization    0.0002032

 Broyden mixing:
  rms(total) = 0.18435E-01    rms(broyden)= 0.18333E-01
  rms(prec ) = 0.34234E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  0.7826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4944.21250802
  -1/2 Hartree   DENC   =     -2896.32461123
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.44744025
  PAW double counting   =      6113.22660930    -7086.43316229
  entropy T*S    EENTRO =        -0.00676360
  eigenvalues    EBANDS =      -594.59411045
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.39288450 eV

  energy without entropy =      -26.38612090  energy(sigma->0) =      -26.39062996


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.28: real time    3.11
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.24: real time    3.96

 eigenvalue-minimisations  :   438
 total energy-change (2. order) : 0.7669921E-04  (-0.7844413E-03)
 number of electron   68.9999656 magnetization    0.0198119
 augmentation part    28.6632635 magnetization   -0.0030108

 Broyden mixing:
  rms(total) = 0.11217E-01    rms(broyden)= 0.11209E-01
  rms(prec ) = 0.19121E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2969
  1.0776  1.5161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4944.21250802
  -1/2 Hartree   DENC   =     -2896.93594588
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.46125808
  PAW double counting   =      6115.36430834    -7088.62358908
  entropy T*S    EENTRO =        -0.00693744
  eigenvalues    EBANDS =      -593.94361534
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.39280780 eV

  energy without entropy =      -26.38587036  energy(sigma->0) =      -26.39049532


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




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


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.47: real time    3.17
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.46: real time    4.03

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.9766181E-04  (-0.1001654E-03)
 number of electron   68.9999656 magnetization    0.0107416
 augmentation part    28.6621902 magnetization   -0.0055601

 Broyden mixing:
  rms(total) = 0.49525E-02    rms(broyden)= 0.49508E-02
  rms(prec ) = 0.79452E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4474
  2.4339  0.9541  0.9541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4944.21250802
  -1/2 Hartree   DENC   =     -2897.32930819
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.47201209
  PAW double counting   =      6116.57419431    -7089.85669584
  entropy T*S    EENTRO =        -0.00692823
  eigenvalues    EBANDS =      -593.53769781
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.39271014 eV

  energy without entropy =      -26.38578190  energy(sigma->0) =      -26.39040072


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




----------------------------------------- Iteration    4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    9.14: real time    2.30
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    9.86: real time    2.95

 eigenvalue-minimisations  :   292
 total energy-change (2. order) :-0.3510724E-04  (-0.2214866E-04)
 number of electron   68.9999656 magnetization    0.0107416
 augmentation part    28.6621902 magnetization   -0.0055601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4944.21250802
  -1/2 Hartree   DENC   =     -2897.52825620
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.47570356
  PAW double counting   =      6117.47216007    -7090.73730525
  entropy T*S    EENTRO =        -0.00690548
  eigenvalues    EBANDS =      -593.35985546
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.39274524 eV

  energy without entropy =      -26.38583976  energy(sigma->0) =      -26.39044342


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -30.1568       2 -30.1568       3 -30.1568       4-107.7309       5 -51.0864
       6 -51.0864       7 -51.0864
 
 
 
 E-fermi :   3.7009     XC(G=0):  -9.3958     alpha+bet : -8.9697
   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     -19.3768      1.00000
      2     -19.3588      1.00000
      3     -19.3588      1.00000
      4     -19.2747      1.00000
      5     -19.2747      1.00000
      6     -11.6764      1.00000
      7     -11.6567      1.00000
      8     -11.6567      1.00000
      9     -11.5907      1.00000
     10     -11.5683      1.00000
     11     -11.5683      1.00000
     12     -11.5521      1.00000
     13     -11.5521      1.00000
     14     -11.5228      1.00000
     15     -11.5228      1.00000
     16     -11.5216      1.00000
     17     -11.5017      1.00000
     18     -11.4977      1.00000
     19     -11.4763      1.00000
     20     -11.4763      1.00000
     21      -8.5386      1.00000
     22      -7.3236      1.00000
     23      -7.3236      1.00000
     24      -6.9185      1.00000
     25      -2.6084      1.00000
     26      -2.6084      1.00000
     27      -1.8058      1.00000
     28      -0.0480      1.00000
     29      -0.0480      1.00000
     30       0.5731      1.00000
     31       1.2617      1.00000
     32       1.9398      1.00000
     33       2.6091      1.00000
     34       2.6091      1.00000
     35       3.5988      0.87594
     36       3.5988      0.87594
     37       5.7144      0.00000
     38       6.2047      0.00000
     39       6.2047      0.00000
     40       6.8753      0.00000
     41       8.2550      0.00000
     42       8.2550      0.00000
     43       8.8579      0.00000
     44       8.8579      0.00000
     45       8.9839      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.3769      1.00000
      2     -19.3590      1.00000
      3     -19.3588      1.00000
      4     -19.2747      1.00000
      5     -19.2745      1.00000
      6     -11.6803      1.00000
      7     -11.6592      1.00000
      8     -11.6480      1.00000
      9     -11.5911      1.00000
     10     -11.5775      1.00000
     11     -11.5702      1.00000
     12     -11.5481      1.00000
     13     -11.5461      1.00000
     14     -11.5320      1.00000
     15     -11.5249      1.00000
     16     -11.5087      1.00000
     17     -11.5042      1.00000
     18     -11.4957      1.00000
     19     -11.4783      1.00000
     20     -11.4768      1.00000
     21      -8.5621      1.00000
     22      -7.3190      1.00000
     23      -7.2248      1.00000
     24      -6.9463      1.00000
     25      -3.1975      1.00000
     26      -2.6827      1.00000
     27      -1.1158      1.00000
     28       0.1353      1.00000
     29       0.2028      1.00000
     30       0.9132      1.00000
     31       1.3957      1.00000
     32       1.5556      1.00000
     33       1.9824      1.00000
     34       2.2517      1.00000
     35       3.8033      0.12342
     36       3.9545     -0.03519
     37       4.9617      0.00000
     38       5.7812      0.00000
     39       5.9532      0.00000
     40       7.5961      0.00000
     41       8.1275      0.00000
     42       8.4744      0.00000
     43       8.7170      0.00000
     44       8.9805      0.00000
     45       9.6849      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.3766      1.00000
      2     -19.3584      1.00000
      3     -19.3584      1.00000
      4     -19.2741      1.00000
      5     -19.2741      1.00000
      6     -11.6762      1.00000
      7     -11.6566      1.00000
      8     -11.6566      1.00000
      9     -11.5907      1.00000
     10     -11.5681      1.00000
     11     -11.5681      1.00000
     12     -11.5520      1.00000
     13     -11.5520      1.00000
     14     -11.5227      1.00000
     15     -11.5227      1.00000
     16     -11.5215      1.00000
     17     -11.5016      1.00000
     18     -11.4976      1.00000
     19     -11.4762      1.00000
     20     -11.4762      1.00000
     21      -8.5371      1.00000
     22      -7.3221      1.00000
     23      -7.3221      1.00000
     24      -6.9169      1.00000
     25      -2.6072      1.00000
     26      -2.6072      1.00000
     27      -1.8047      1.00000
     28      -0.0470      1.00000
     29      -0.0470      1.00000
     30       0.5748      1.00000
     31       1.2633      1.00000
     32       1.9405      1.00000
     33       2.6114      1.00000
     34       2.6114      1.00000
     35       3.6011      0.86959
     36       3.6011      0.86959
     37       5.7149      0.00000
     38       6.2058      0.00000
     39       6.2058      0.00000
     40       6.8763      0.00000
     41       8.2562      0.00000
     42       8.2562      0.00000
     43       8.8592      0.00000
     44       8.8592      0.00000
     45       8.9848      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.3766      1.00000
      2     -19.3586      1.00000
      3     -19.3585      1.00000
      4     -19.2740      1.00000
      5     -19.2739      1.00000
      6     -11.6801      1.00000
      7     -11.6591      1.00000
      8     -11.6478      1.00000
      9     -11.5909      1.00000
     10     -11.5775      1.00000
     11     -11.5701      1.00000
     12     -11.5480      1.00000
     13     -11.5460      1.00000
     14     -11.5319      1.00000
     15     -11.5249      1.00000
     16     -11.5087      1.00000
     17     -11.5041      1.00000
     18     -11.4956      1.00000
     19     -11.4782      1.00000
     20     -11.4767      1.00000
     21      -8.5606      1.00000
     22      -7.3175      1.00000
     23      -7.2232      1.00000
     24      -6.9446      1.00000
     25      -3.1968      1.00000
     26      -2.6816      1.00000
     27      -1.1145      1.00000
     28       0.1366      1.00000
     29       0.2044      1.00000
     30       0.9149      1.00000
     31       1.3971      1.00000
     32       1.5573      1.00000
     33       1.9839      1.00000
     34       2.2537      1.00000
     35       3.8059      0.11651
     36       3.9558     -0.03510
     37       4.9626      0.00000
     38       5.7821      0.00000
     39       5.9542      0.00000
     40       7.5973      0.00000
     41       8.1285      0.00000
     42       8.4755      0.00000
     43       8.7182      0.00000
     44       8.9815      0.00000
     45       9.6860      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.372   0.012   0.023   0.012   0.000   9.407  -0.011  -0.021
  0.012 -15.352   0.006  -0.020  -0.011  -0.011   9.389  -0.006
  0.023   0.006 -15.340   0.006   0.000  -0.021  -0.006   9.379
  0.012  -0.020   0.006 -15.352   0.011  -0.011   0.019  -0.006
  0.000  -0.011   0.000   0.011 -15.369   0.000   0.010   0.000
  9.407  -0.011  -0.021  -0.011   0.000  -3.688   0.010   0.020
 -0.011   9.389  -0.006   0.019   0.010   0.010  -3.673   0.005
 -0.021  -0.006   9.379  -0.006   0.000   0.020   0.005  -3.665
 -0.011   0.019  -0.006   9.389  -0.010   0.010  -0.017   0.005
  0.000   0.010   0.000  -0.010   9.405   0.000  -0.009   0.000
  0.002  -0.001   0.000  -0.001   0.000  -0.001   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002  -0.001  -0.002  -0.001   0.000  -0.002   0.000
 -0.002   0.001   0.002   0.001   0.000   0.003   0.000  -0.001
  0.001  -0.002  -0.001   0.002   0.001   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-15.372   0.012   0.023   0.012   0.000   9.407  -0.011  -0.021
  0.012 -15.352   0.006  -0.020  -0.011  -0.011   9.389  -0.006
  0.023   0.006 -15.340   0.006   0.000  -0.021  -0.006   9.379
  0.012  -0.020   0.006 -15.352   0.011  -0.011   0.019  -0.006
  0.000  -0.011   0.000   0.011 -15.369   0.000   0.010   0.000
  9.407  -0.011  -0.021  -0.011   0.000  -3.688   0.010   0.020
 -0.011   9.389  -0.006   0.019   0.010   0.010  -3.673   0.005
 -0.021  -0.006   9.379  -0.006   0.000   0.020   0.005  -3.665
 -0.011   0.019  -0.006   9.389  -0.010   0.010  -0.017   0.005
  0.000   0.010   0.000  -0.010   9.405   0.000  -0.009   0.000
  0.002  -0.001   0.000  -0.001   0.000  -0.001   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002  -0.001  -0.002  -0.001   0.000  -0.002   0.000
 -0.002   0.001   0.002   0.001   0.000   0.003   0.000  -0.001
  0.001  -0.002  -0.001   0.002   0.001   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.054   0.004   0.011   0.004   0.000   0.073   0.006   0.014   0.006   0.000  -0.021   0.023   0.015   0.120   0.015  -0.005
  0.004   2.045   0.003  -0.008  -0.006   0.006   0.060   0.004  -0.011  -0.007   0.017  -0.016  -0.027   0.019   0.113   0.014
  0.011   0.003   2.018   0.003   0.000   0.014   0.004   0.028   0.004   0.000  -0.001   0.007   0.007   0.017   0.007  -0.007
  0.004  -0.008   0.003   2.045   0.006   0.006  -0.011   0.004   0.060   0.007   0.017  -0.016   0.113   0.019  -0.027  -0.056
  0.000  -0.006   0.000   0.006   2.019   0.000  -0.007   0.000   0.007   0.026   0.000   0.000   0.013   0.000  -0.013  -0.011
  0.073   0.006   0.014   0.006   0.000   0.092   0.007   0.017   0.007   0.000  -0.040   0.016   0.021   0.198   0.021  -0.011
  0.006   0.060   0.004  -0.011  -0.007   0.007   0.074   0.004  -0.013  -0.008   0.033  -0.012  -0.041   0.028   0.185   0.015
  0.014   0.004   0.028   0.004   0.000   0.017   0.004   0.037   0.004   0.000   0.001   0.012   0.013   0.030   0.013  -0.005
  0.006  -0.011   0.004   0.060   0.007   0.007  -0.013   0.004   0.074   0.008   0.033  -0.012   0.185   0.028  -0.041  -0.061
  0.000  -0.007   0.000   0.007   0.026   0.000  -0.008   0.000   0.008   0.029   0.000   0.000   0.026   0.000  -0.026  -0.007
 -0.021   0.017  -0.001   0.017   0.000  -0.040   0.033   0.001   0.033   0.000   1.463  -0.291  -0.015  -0.024  -0.015   0.001
  0.023  -0.016   0.007  -0.016   0.000   0.016  -0.012   0.012  -0.012   0.000  -0.291   0.140  -0.018   0.014  -0.018   0.007
  0.015  -0.027   0.007   0.113   0.013   0.021  -0.041   0.013   0.185   0.026  -0.015  -0.018   0.907   0.054  -0.127  -0.272
  0.120   0.019   0.017   0.019   0.000   0.198   0.028   0.030   0.028   0.000  -0.024   0.014   0.054   0.997   0.054  -0.032
  0.015   0.113   0.007  -0.027  -0.013   0.021   0.185   0.013  -0.041  -0.026  -0.015  -0.018  -0.127   0.054   0.907   0.043
 -0.005   0.014  -0.007  -0.056  -0.011  -0.011   0.015  -0.005  -0.061  -0.007   0.001   0.007  -0.272  -0.032   0.043   0.103
 -0.057  -0.007  -0.006  -0.007   0.000  -0.064  -0.013  -0.007  -0.013   0.000   0.017  -0.011  -0.032  -0.270  -0.032   0.015
 -0.005  -0.056  -0.007   0.014   0.011  -0.011  -0.061  -0.005   0.015   0.007   0.001   0.007   0.043  -0.032  -0.272  -0.019
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.392745 eV

  energy  without entropy=      -26.385840  energy(sigma->0) =      -26.390443
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.43: real time    1.43
    STRESS:  cpu time    5.30: real time    1.57
    FORCOR:  cpu time    0.53: real time    0.53
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1648.07267 -1648.07267 -1648.07267   -78.29922   -78.29922   -78.29922
  Hartree   965.80837   965.80837   965.80837   -68.35951   -68.35951   -68.35951
  E(xc)    -354.37501  -354.37501  -354.37501     0.04062     0.04062     0.04062
  Local     124.13245   124.13245   124.13245   149.25135   149.25135   149.25135
  n-local   175.24689   177.31382   177.31381    -2.02170     0.42567    -2.02081
  augment     0.87484     0.87485     0.87486     0.67163     0.67158     0.67161
  Kinetic   473.69011   475.22592   475.22591    -6.60213    -4.98056    -6.60213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.31252     4.31252     4.31252    -3.96238    -3.96238    -3.96238
  in kB      38.78859    38.78859    38.78859   -35.63925   -35.63925   -35.63925
  external pressure =       38.79 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
 -----------------------------------------------------------------------------------------------
   -.534E+02 -.534E+02 0.388E+01   0.516E+02 0.516E+02 -.430E+01   0.154E+01 0.154E+01 0.846E+00   0.140E-01 0.140E-01 -.263E-02
   0.388E+01 -.534E+02 -.534E+02   -.430E+01 0.516E+02 0.516E+02   0.846E+00 0.154E+01 0.154E+01   -.263E-02 0.140E-01 0.140E-01
   -.534E+02 0.388E+01 -.534E+02   0.516E+02 -.430E+01 0.516E+02   0.154E+01 0.846E+00 0.154E+01   0.140E-01 -.263E-02 0.140E-01
   0.139E+03 0.139E+03 0.139E+03   -.142E+03 -.142E+03 -.142E+03   0.162E+01 0.162E+01 0.162E+01   0.597E-01 0.597E-01 0.596E-01
   -.606E+02 -.606E+02 0.802E+02   0.621E+02 0.621E+02 -.814E+02   -.905E+00 -.905E+00 0.736E+00   -.613E-02 -.613E-02 0.294E-02
   0.802E+02 -.606E+02 -.606E+02   -.814E+02 0.621E+02 0.621E+02   0.736E+00 -.905E+00 -.905E+00   0.295E-02 -.612E-02 -.612E-02
   -.606E+02 0.802E+02 -.606E+02   0.621E+02 -.814E+02 0.621E+02   -.905E+00 0.736E+00 -.905E+00   -.612E-02 0.295E-02 -.612E-02
 -----------------------------------------------------------------------------------------------
   -.454E+01 -.454E+01 -.454E+01   -.568E-13 -.426E-13 0.142E-13   0.448E+01 0.448E+01 0.448E+01   0.757E-01 0.757E-01 0.757E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.94706      2.94706     -0.16091        -0.296064     -0.296064      0.419406
     -0.16091      2.94706      2.94706         0.419406     -0.296064     -0.296064
      2.94706     -0.16091      2.94706        -0.296064      0.419406     -0.296064
      1.25175      1.25175      1.25175        -0.480573     -0.480573     -0.480573
      4.25610      4.25610      1.38265         0.574291      0.574291     -0.495286
      1.38265      4.25610      4.25610        -0.495286      0.574291      0.574291
      4.25610      1.38265      4.25610         0.574291     -0.495286      0.574291
 -----------------------------------------------------------------------------------
    total drift:                                0.017729      0.017729      0.017696
 d Force = 0.3228765E-01[ 0.972E-02, 0.549E-01]  d Energy = 0.3253075E-01-0.243E-03
 d Force =-0.1977489E+02[-0.221E+02,-0.174E+02]  d Ewald  =-0.1977060E+02-0.429E-02


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


    POTLOK:  cpu time    0.73: real time    0.65


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


  FORCES: max atom, RMS     0.951277    0.798325
  FORCE total and by dimension    2.112170    0.574291


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.72: real time    0.19
     LOOP+:  cpu time   71.61: real time   23.57
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.16: real time    2.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.22: real time    3.67

 eigenvalue-minimisations  :   390
 total energy-change (2. order) :-0.3499831E-01  (-0.4732696E+01)
 number of electron   68.9999555 magnetization    0.0061077
 augmentation part    28.6729644 magnetization   -0.0003652

 Broyden mixing:
  rms(total) = 0.53149E-01    rms(broyden)= 0.52948E-01
  rms(prec ) = 0.93885E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4981.96804580
  -1/2 Hartree   DENC   =     -2863.34931547
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.19699193
  PAW double counting   =      6117.54937325    -7090.82024395
  entropy T*S    EENTRO =        -0.01286577
  eigenvalues    EBANDS =      -589.52782418
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.42770845 eV

  energy without entropy =      -26.41484268  energy(sigma->0) =      -26.42341986


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.51: real time    3.17
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.46: real time    4.02

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.1876175E+00  (-0.1942062E+00)
 number of electron   68.9999556 magnetization    0.0055241
 augmentation part    28.6772000 magnetization   -0.0000656

 Broyden mixing:
  rms(total) = 0.29748E-01    rms(broyden)= 0.29597E-01
  rms(prec ) = 0.55768E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7140
  0.7140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4981.96804580
  -1/2 Hartree   DENC   =     -2862.08031405
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.18231842
  PAW double counting   =      6106.39027658    -7079.50809126
  entropy T*S    EENTRO =        -0.01354152
  eigenvalues    EBANDS =      -591.12214987
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.61532597 eV

  energy without entropy =      -26.60178445  energy(sigma->0) =      -26.61081213


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.23: real time    3.10
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.18: real time    3.95

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.1084549E-03  (-0.1831585E-02)
 number of electron   68.9999556 magnetization    0.0039209
 augmentation part    28.6729760 magnetization   -0.0010183

 Broyden mixing:
  rms(total) = 0.19770E-01    rms(broyden)= 0.19758E-01
  rms(prec ) = 0.34842E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3862
  1.0498  1.7227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4981.96804580
  -1/2 Hartree   DENC   =     -2862.44760460
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.20615193
  PAW double counting   =      6104.18236938    -7077.11566808
  entropy T*S    EENTRO =        -0.01312264
  eigenvalues    EBANDS =      -590.96373616
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.61543442 eV

  energy without entropy =      -26.60231178  energy(sigma->0) =      -26.61106021


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




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.53: real time    2.92
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.52: real time    3.77

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.4480021E-03  (-0.4423557E-03)
 number of electron   68.9999556 magnetization    0.0029861
 augmentation part    28.6706796 magnetization   -0.0005664

 Broyden mixing:
  rms(total) = 0.54631E-02    rms(broyden)= 0.54587E-02
  rms(prec ) = 0.90645E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3895
  2.1974  0.9855  0.9855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4981.96804580
  -1/2 Hartree   DENC   =     -2863.14871813
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.24630390
  PAW double counting   =      6099.97460172    -7072.72825448
  entropy T*S    EENTRO =        -0.01270883
  eigenvalues    EBANDS =      -590.48238634
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.61498642 eV

  energy without entropy =      -26.60227759  energy(sigma->0) =      -26.61075014


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




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


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.17: real time    2.55
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   10.89: real time    3.21

 eigenvalue-minimisations  :   342
 total energy-change (2. order) :-0.6201944E-04  (-0.6877279E-04)
 number of electron   68.9999556 magnetization    0.0029861
 augmentation part    28.6706796 magnetization   -0.0005664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -4981.96804580
  -1/2 Hartree   DENC   =     -2863.22827371
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       201.24987309
  PAW double counting   =      6098.40600545    -7071.06527305
  entropy T*S    EENTRO =        -0.01279269
  eigenvalues    EBANDS =      -590.50076327
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.61504844 eV

  energy without entropy =      -26.60225575  energy(sigma->0) =      -26.61078421


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -30.1089       2 -30.1089       3 -30.1089       4-107.7695       5 -51.0571
       6 -51.0571       7 -51.0571
 
 
 
 E-fermi :   3.7072     XC(G=0):  -9.4171     alpha+bet : -8.9697
   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     -19.4074      1.00000
      2     -19.3908      1.00000
      3     -19.3908      1.00000
      4     -19.3092      1.00000
      5     -19.3092      1.00000
      6     -11.6138      1.00000
      7     -11.5879      1.00000
      8     -11.5879      1.00000
      9     -11.5332      1.00000
     10     -11.5112      1.00000
     11     -11.5112      1.00000
     12     -11.4946      1.00000
     13     -11.4946      1.00000
     14     -11.4655      1.00000
     15     -11.4655      1.00000
     16     -11.4602      1.00000
     17     -11.4479      1.00000
     18     -11.4467      1.00000
     19     -11.4269      1.00000
     20     -11.4269      1.00000
     21      -8.4371      1.00000
     22      -7.2385      1.00000
     23      -7.2385      1.00000
     24      -6.9129      1.00000
     25      -2.5107      1.00000
     26      -2.5107      1.00000
     27      -1.7493      1.00000
     28       0.0208      1.00000
     29       0.0208      1.00000
     30       0.5750      1.00000
     31       1.3492      1.00000
     32       1.7741      1.00000
     33       2.6416      1.00000
     34       2.6416      1.00000
     35       3.6164      0.84393
     36       3.6164      0.84393
     37       5.8670      0.00000
     38       6.1149      0.00000
     39       6.1149      0.00000
     40       6.7315      0.00000
     41       8.2640      0.00000
     42       8.2640      0.00000
     43       8.7893      0.00000
     44       8.7893      0.00000
     45       9.0849      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4074      1.00000
      2     -19.3910      1.00000
      3     -19.3909      1.00000
      4     -19.3091      1.00000
      5     -19.3090      1.00000
      6     -11.6150      1.00000
      7     -11.5903      1.00000
      8     -11.5828      1.00000
      9     -11.5328      1.00000
     10     -11.5195      1.00000
     11     -11.5126      1.00000
     12     -11.4911      1.00000
     13     -11.4901      1.00000
     14     -11.4725      1.00000
     15     -11.4669      1.00000
     16     -11.4516      1.00000
     17     -11.4475      1.00000
     18     -11.4450      1.00000
     19     -11.4295      1.00000
     20     -11.4274      1.00000
     21      -8.4649      1.00000
     22      -7.2331      1.00000
     23      -7.1753      1.00000
     24      -6.8927      1.00000
     25      -3.0919      1.00000
     26      -2.5915      1.00000
     27      -1.1591      1.00000
     28       0.2080      1.00000
     29       0.2583      1.00000
     30       0.9413      1.00000
     31       1.4929      1.00000
     32       1.5445      1.00000
     33       2.0093      1.00000
     34       2.2912      1.00000
     35       3.8035      0.14039
     36       3.9395     -0.03478
     37       5.0724      0.00000
     38       5.7437      0.00000
     39       5.9152      0.00000
     40       7.3753      0.00000
     41       8.0878      0.00000
     42       8.4408      0.00000
     43       8.6233      0.00000
     44       8.9187      0.00000
     45       9.6712      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4073      1.00000
      2     -19.3908      1.00000
      3     -19.3908      1.00000
      4     -19.3091      1.00000
      5     -19.3091      1.00000
      6     -11.6137      1.00000
      7     -11.5879      1.00000
      8     -11.5879      1.00000
      9     -11.5332      1.00000
     10     -11.5111      1.00000
     11     -11.5111      1.00000
     12     -11.4946      1.00000
     13     -11.4946      1.00000
     14     -11.4654      1.00000
     15     -11.4654      1.00000
     16     -11.4602      1.00000
     17     -11.4479      1.00000
     18     -11.4466      1.00000
     19     -11.4269      1.00000
     20     -11.4269      1.00000
     21      -8.4367      1.00000
     22      -7.2382      1.00000
     23      -7.2382      1.00000
     24      -6.9123      1.00000
     25      -2.5104      1.00000
     26      -2.5104      1.00000
     27      -1.7491      1.00000
     28       0.0210      1.00000
     29       0.0210      1.00000
     30       0.5753      1.00000
     31       1.3495      1.00000
     32       1.7744      1.00000
     33       2.6422      1.00000
     34       2.6422      1.00000
     35       3.6170      0.84216
     36       3.6170      0.84216
     37       5.8672      0.00000
     38       6.1151      0.00000
     39       6.1151      0.00000
     40       6.7317      0.00000
     41       8.2643      0.00000
     42       8.2643      0.00000
     43       8.7896      0.00000
     44       8.7896      0.00000
     45       9.0851      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4074      1.00000
      2     -19.3910      1.00000
      3     -19.3909      1.00000
      4     -19.3090      1.00000
      5     -19.3089      1.00000
      6     -11.6150      1.00000
      7     -11.5903      1.00000
      8     -11.5828      1.00000
      9     -11.5328      1.00000
     10     -11.5194      1.00000
     11     -11.5126      1.00000
     12     -11.4910      1.00000
     13     -11.4900      1.00000
     14     -11.4725      1.00000
     15     -11.4669      1.00000
     16     -11.4516      1.00000
     17     -11.4474      1.00000
     18     -11.4450      1.00000
     19     -11.4295      1.00000
     20     -11.4274      1.00000
     21      -8.4645      1.00000
     22      -7.2327      1.00000
     23      -7.1747      1.00000
     24      -6.8923      1.00000
     25      -3.0917      1.00000
     26      -2.5912      1.00000
     27      -1.1587      1.00000
     28       0.2082      1.00000
     29       0.2587      1.00000
     30       0.9418      1.00000
     31       1.4932      1.00000
     32       1.5449      1.00000
     33       2.0096      1.00000
     34       2.2917      1.00000
     35       3.8042      0.13849
     36       3.9399     -0.03482
     37       5.0726      0.00000
     38       5.7439      0.00000
     39       5.9155      0.00000
     40       7.3756      0.00000
     41       8.0881      0.00000
     42       8.4410      0.00000
     43       8.6236      0.00000
     44       8.9189      0.00000
     45       9.6715      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.324   0.012   0.024   0.012   0.000   9.362  -0.011  -0.022
  0.012 -15.311   0.007  -0.021  -0.012  -0.011   9.350  -0.006
  0.024   0.007 -15.302   0.007   0.000  -0.022  -0.006   9.343
  0.012  -0.021   0.007 -15.311   0.012  -0.011   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.322   0.000   0.011   0.000
  9.362  -0.011  -0.022  -0.011   0.000  -3.648   0.010   0.020
 -0.011   9.350  -0.006   0.019   0.011   0.010  -3.638   0.006
 -0.022  -0.006   9.343  -0.006   0.000   0.020   0.006  -3.632
 -0.011   0.019  -0.006   9.350  -0.011   0.010  -0.017   0.006
  0.000   0.011   0.000  -0.011   9.361   0.000  -0.010   0.000
  0.002  -0.001   0.000  -0.001   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002  -0.001  -0.002  -0.001   0.000  -0.002   0.000
 -0.002   0.001   0.001   0.001   0.000   0.003   0.000  -0.001
  0.001  -0.002  -0.001   0.002   0.001   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 pseudopotential strength for first ion, spin component:           2
-15.324   0.012   0.024   0.012   0.000   9.362  -0.011  -0.022
  0.012 -15.311   0.007  -0.021  -0.012  -0.011   9.350  -0.006
  0.024   0.007 -15.302   0.007   0.000  -0.022  -0.006   9.343
  0.012  -0.021   0.007 -15.311   0.012  -0.011   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.322   0.000   0.011   0.000
  9.362  -0.011  -0.022  -0.011   0.000  -3.647   0.010   0.020
 -0.011   9.350  -0.006   0.019   0.011   0.010  -3.638   0.006
 -0.022  -0.006   9.343  -0.006   0.000   0.020   0.006  -3.632
 -0.011   0.019  -0.006   9.350  -0.011   0.010  -0.017   0.006
  0.000   0.011   0.000  -0.011   9.361   0.000  -0.010   0.000
  0.002  -0.001   0.000  -0.001   0.000   0.000   0.000  -0.002
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002  -0.001  -0.002  -0.001   0.000  -0.002   0.000
 -0.002   0.001   0.001   0.001   0.000   0.003   0.000  -0.001
  0.001  -0.002  -0.001   0.002   0.001   0.000   0.003   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           1
  2.053   0.005   0.010   0.005   0.000   0.072   0.006   0.013   0.006   0.000  -0.018   0.021   0.015   0.118   0.015  -0.006
  0.005   2.038   0.003  -0.007  -0.005   0.006   0.052   0.003  -0.009  -0.006   0.015  -0.015  -0.024   0.020   0.105   0.013
  0.010   0.003   2.014   0.003   0.000   0.013   0.003   0.023   0.003   0.000  -0.006   0.009   0.006   0.016   0.006  -0.006
  0.005  -0.007   0.003   2.038   0.005   0.006  -0.009   0.003   0.052   0.006   0.015  -0.015   0.105   0.020  -0.024  -0.052
  0.000  -0.005   0.000   0.005   2.017   0.000  -0.006   0.000   0.006   0.024   0.000   0.000   0.012   0.000  -0.012  -0.010
  0.072   0.006   0.013   0.006   0.000   0.092   0.008   0.016   0.008   0.000  -0.035   0.015   0.022   0.196   0.022  -0.011
  0.006   0.052   0.003  -0.009  -0.006   0.008   0.066   0.003  -0.012  -0.007   0.030  -0.011  -0.038   0.031   0.172   0.013
  0.013   0.003   0.023   0.003   0.000   0.016   0.003   0.033   0.003   0.000  -0.009   0.014   0.011   0.027   0.011  -0.004
  0.006  -0.009   0.003   0.052   0.006   0.008  -0.012   0.003   0.066   0.007   0.030  -0.011   0.172   0.031  -0.038  -0.057
  0.000  -0.006   0.000   0.006   0.024   0.000  -0.007   0.000   0.007   0.028   0.000   0.000   0.024   0.000  -0.024  -0.007
 -0.018   0.015  -0.006   0.015   0.000  -0.035   0.030  -0.009   0.030   0.000   1.470  -0.279  -0.015  -0.015  -0.015   0.000
  0.021  -0.015   0.009  -0.015   0.000   0.015  -0.011   0.014  -0.011   0.000  -0.279   0.132  -0.019   0.013  -0.019   0.007
  0.015  -0.024   0.006   0.105   0.012   0.022  -0.038   0.011   0.172   0.024  -0.015  -0.019   0.886   0.057  -0.125  -0.264
  0.118   0.020   0.016   0.020   0.000   0.196   0.031   0.027   0.031   0.000  -0.015   0.013   0.057   0.943   0.057  -0.030
  0.015   0.105   0.006  -0.024  -0.012   0.022   0.172   0.011  -0.038  -0.024  -0.015  -0.019  -0.125   0.057   0.886   0.041
 -0.006   0.013  -0.006  -0.052  -0.010  -0.011   0.013  -0.004  -0.057  -0.007   0.000   0.007  -0.264  -0.030   0.041   0.099
 -0.054  -0.007  -0.005  -0.007   0.000  -0.061  -0.013  -0.006  -0.013   0.000   0.014  -0.009  -0.030  -0.250  -0.030   0.014
 -0.006  -0.052  -0.006   0.013   0.010  -0.011  -0.057  -0.004   0.013   0.007   0.000   0.007   0.041  -0.030  -0.264  -0.018
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.615048 eV

  energy  without entropy=      -26.602256  energy(sigma->0) =      -26.610784
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.43: real time    1.43
    STRESS:  cpu time    5.28: real time    1.56
    FORCOR:  cpu time    0.53: real time    0.53
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1660.65782 -1660.65782 -1660.65782   -66.28248   -66.28248   -66.28248
  Hartree   954.42842   954.42842   954.42842   -60.06928   -60.06928   -60.06928
  E(xc)    -354.08676  -354.08676  -354.08676     0.04688     0.04688     0.04688
  Local     149.37825   149.37825   149.37825   128.72919   128.72919   128.72919
  n-local   173.53640   175.63148   175.63147    -1.78867     0.43113    -1.78841
  augment     0.70389     0.70387     0.70393     0.64500     0.64498     0.64496
  Kinetic   472.49146   473.93968   473.93969    -6.13032    -5.08978    -6.13032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.76175     2.76175     2.76175    -3.76284    -3.76284    -3.76284
  in kB      24.84034    24.84034    24.84034   -33.84448   -33.84448   -33.84448
  external pressure =       24.84 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
 -----------------------------------------------------------------------------------------------
   -.505E+02 -.505E+02 0.438E+01   0.488E+02 0.488E+02 -.478E+01   0.141E+01 0.141E+01 0.670E+00   0.252E-01 0.252E-01 -.191E-02
   0.438E+01 -.505E+02 -.505E+02   -.478E+01 0.488E+02 0.488E+02   0.670E+00 0.141E+01 0.141E+01   -.191E-02 0.252E-01 0.252E-01
   -.505E+02 0.438E+01 -.505E+02   0.488E+02 -.478E+01 0.488E+02   0.141E+01 0.670E+00 0.141E+01   0.252E-01 -.191E-02 0.252E-01
   0.131E+03 0.131E+03 0.131E+03   -.133E+03 -.133E+03 -.133E+03   0.133E+01 0.133E+01 0.133E+01   -.301E-01 -.301E-01 -.301E-01
   -.573E+02 -.573E+02 0.763E+02   0.587E+02 0.587E+02 -.775E+02   -.958E+00 -.958E+00 0.958E+00   0.504E-02 0.504E-02 -.660E-02
   0.763E+02 -.573E+02 -.573E+02   -.775E+02 0.587E+02 0.587E+02   0.958E+00 -.958E+00 -.958E+00   -.659E-02 0.505E-02 0.505E-02
   -.573E+02 0.763E+02 -.573E+02   0.587E+02 -.775E+02 0.587E+02   -.958E+00 0.958E+00 -.958E+00   0.505E-02 -.659E-02 0.505E-02
 -----------------------------------------------------------------------------------------------
   -.387E+01 -.387E+01 -.387E+01   0.639E-13 0.853E-13 0.284E-13   0.386E+01 0.386E+01 0.386E+01   0.219E-01 0.219E-01 0.219E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.94391      2.94391     -0.15348        -0.242561     -0.242561      0.262677
     -0.15348      2.94391      2.94391         0.262677     -0.242561     -0.242561
      2.94391     -0.15348      2.94391        -0.242561      0.262677     -0.242561
      1.20794      1.20794      1.20794        -0.451600     -0.451600     -0.451600
      4.29296      4.29296      1.35161         0.456977      0.456977     -0.239910
      1.35161      4.29296      4.29296        -0.239910      0.456977      0.456977
      4.29296      1.35161      4.29296         0.456977     -0.239910      0.456977
 -----------------------------------------------------------------------------------
    total drift:                                0.011883      0.011883      0.011935
 d Force = 0.2222051E+00[ 0.193E+00, 0.251E+00]  d Energy = 0.2223032E+00-0.981E-04
 d Force = 0.3772852E+02[ 0.366E+02, 0.388E+02]  d Ewald  = 0.3775554E+02-0.270E-01


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


    POTLOK:  cpu time    0.73: real time    0.65


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


  FORCES: max atom, RMS     0.782194    0.609154
  FORCE total and by dimension    1.611669    0.456977
 Conjugate gradient step on ions:
 trial-energy change:   -0.222303  1 .order   -0.222205   -0.251224   -0.193187
  (g-gl).g = 0.244E+00      g.g   = 0.215E+00  gl.gl    = 0.142E+01
 g(Force)  = 0.215E+00   g(Stress)= 0.000E+00 ortho     =-0.286E-01
 gamma     =   0.17177
 trial     =   1.19457
 opt step  =   4.77829  (harmonic =   5.17091) maximal distance =0.14742448
 next E    =   -26.936477   (d E  =  -0.54373)


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.67: real time    0.17
     LOOP+:  cpu time   71.60: real time   23.54
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.78: real time    2.97
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.84: real time    3.84

 eigenvalue-minimisations  :   422
 total energy-change (2. order) : 0.1258319E+01  (-0.5940226E+02)
 number of electron   68.9999253 magnetization    0.0023001
 augmentation part    28.8965218 magnetization   -0.0002072

 Broyden mixing:
  rms(total) = 0.16646E+00    rms(broyden)= 0.16604E+00
  rms(prec ) = 0.27451E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5079.46953623
  -1/2 Hartree   DENC   =     -2775.03867622
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.52374669
  PAW double counting   =      6097.97832508    -7070.58815281
  entropy T*S    EENTRO =        -0.03682903
  eigenvalues    EBANDS =      -579.22976604
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -25.35666701 eV

  energy without entropy =      -25.31983799  energy(sigma->0) =      -25.34439067


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




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.92: real time    3.02
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.86: real time    3.86

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1558957E+01  (-0.1591667E+01)
 number of electron   68.9999254 magnetization    0.0023747
 augmentation part    28.7128079 magnetization   -0.0002619

 Broyden mixing:
  rms(total) = 0.71390E-01    rms(broyden)= 0.71284E-01
  rms(prec ) = 0.16023E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8673
  0.8673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5079.46953623
  -1/2 Hartree   DENC   =     -2774.71009587
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.64774783
  PAW double counting   =      6068.80314023    -7040.90124376
  entropy T*S    EENTRO =        -0.03768578
  eigenvalues    EBANDS =      -581.75217190
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.91562395 eV

  energy without entropy =      -26.87793817  energy(sigma->0) =      -26.90306202


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




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


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.21: real time    3.09
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.15: real time    3.93

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.1624951E-01  (-0.3089953E-01)
 number of electron   68.9999254 magnetization    0.0026013
 augmentation part    28.6880298 magnetization   -0.0001877

 Broyden mixing:
  rms(total) = 0.48784E-01    rms(broyden)= 0.48747E-01
  rms(prec ) = 0.89090E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1153
  1.1153  1.1153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5079.46953623
  -1/2 Hartree   DENC   =     -2774.47617508
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.67773573
  PAW double counting   =      6060.08457849    -7031.59561259
  entropy T*S    EENTRO =        -0.03723641
  eigenvalues    EBANDS =      -582.61984891
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.93187346 eV

  energy without entropy =      -26.89463705  energy(sigma->0) =      -26.91946132


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




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.74: real time    3.23
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.71: real time    4.07

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.1345189E-02  (-0.2302738E-02)
 number of electron   68.9999254 magnetization    0.0027956
 augmentation part    28.6874431 magnetization   -0.0001965

 Broyden mixing:
  rms(total) = 0.19923E-01    rms(broyden)= 0.19915E-01
  rms(prec ) = 0.33224E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3432
  2.1033  0.9631  0.9631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5079.46953623
  -1/2 Hartree   DENC   =     -2774.25171780
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.68330402
  PAW double counting   =      6051.35860840    -7022.65188107
  entropy T*S    EENTRO =        -0.03751881
  eigenvalues    EBANDS =      -583.06600831
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.93052827 eV

  energy without entropy =      -26.89300946  energy(sigma->0) =      -26.91802200


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




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.58: real time    3.19
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.03: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.61: real time    4.05

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.4800827E-03  (-0.3201549E-03)
 number of electron   68.9999254 magnetization    0.0031443
 augmentation part    28.6872852 magnetization   -0.0001643

 Broyden mixing:
  rms(total) = 0.67712E-02    rms(broyden)= 0.67694E-02
  rms(prec ) = 0.11758E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4443
  2.5181  0.9410  1.1591  1.1591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5079.46953623
  -1/2 Hartree   DENC   =     -2774.61292295
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.69639315
  PAW double counting   =      6046.32144270    -7017.39170986
  entropy T*S    EENTRO =        -0.03748205
  eigenvalues    EBANDS =      -582.94141465
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.93100835 eV

  energy without entropy =      -26.89352630  energy(sigma->0) =      -26.91851433


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




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


    POTLOK:  cpu time    0.60: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.34: real time    2.60
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.07: real time    3.25

 eigenvalue-minimisations  :   352
 total energy-change (2. order) :-0.9795995E-04  (-0.4085893E-04)
 number of electron   68.9999254 magnetization    0.0031443
 augmentation part    28.6872852 magnetization   -0.0001643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5079.46953623
  -1/2 Hartree   DENC   =     -2774.86774913
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.70613625
  PAW double counting   =      6043.94702140    -7014.81617456
  entropy T*S    EENTRO =        -0.03758204
  eigenvalues    EBANDS =      -582.89744355
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.93110631 eV

  energy without entropy =      -26.89352427  energy(sigma->0) =      -26.91857896


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -30.0013       2 -30.0013       3 -30.0013       4-107.8095       5 -51.0014
       6 -51.0014       7 -51.0014
 
 
 
 E-fermi :   3.8275     XC(G=0):  -9.4700     alpha+bet : -8.9697
   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     -19.4347      1.00000
      2     -19.4203      1.00000
      3     -19.4203      1.00000
      4     -19.3474      1.00000
      5     -19.3474      1.00000
      6     -11.4543      1.00000
      7     -11.4233      1.00000
      8     -11.4233      1.00000
      9     -11.3977      1.00000
     10     -11.3768      1.00000
     11     -11.3768      1.00000
     12     -11.3601      1.00000
     13     -11.3601      1.00000
     14     -11.3438      1.00000
     15     -11.3285      1.00000
     16     -11.3285      1.00000
     17     -11.3194      1.00000
     18     -11.3124      1.00000
     19     -11.3124      1.00000
     20     -11.3104      1.00000
     21      -8.2794      1.00000
     22      -6.9890      1.00000
     23      -6.9890      1.00000
     24      -6.8531      1.00000
     25      -2.2246      1.00000
     26      -2.2246      1.00000
     27      -1.7365      1.00000
     28       0.1879      1.00000
     29       0.1879      1.00000
     30       0.5212      1.00000
     31       1.4965      1.00000
     32       1.6801      1.00000
     33       2.6235      1.00000
     34       2.6235      1.00000
     35       3.7824      0.68536
     36       3.7824      0.68536
     37       5.8158      0.00000
     38       5.8805      0.00000
     39       5.8805      0.00000
     40       6.6141      0.00000
     41       8.1980      0.00000
     42       8.1980      0.00000
     43       8.5667      0.00000
     44       8.5667      0.00000
     45       9.4228      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4347      1.00000
      2     -19.4205      1.00000
      3     -19.4203      1.00000
      4     -19.3473      1.00000
      5     -19.3472      1.00000
      6     -11.4495      1.00000
      7     -11.4294      1.00000
      8     -11.4259      1.00000
      9     -11.3950      1.00000
     10     -11.3811      1.00000
     11     -11.3757      1.00000
     12     -11.3599      1.00000
     13     -11.3575      1.00000
     14     -11.3398      1.00000
     15     -11.3289      1.00000
     16     -11.3243      1.00000
     17     -11.3225      1.00000
     18     -11.3185      1.00000
     19     -11.3175      1.00000
     20     -11.3020      1.00000
     21      -8.3129      1.00000
     22      -7.0552      1.00000
     23      -6.9808      1.00000
     24      -6.6803      1.00000
     25      -2.7594      1.00000
     26      -2.3304      1.00000
     27      -1.4468      1.00000
     28       0.3957      1.00000
     29       0.4491      1.00000
     30       0.8138      1.00000
     31       1.4041      1.00000
     32       1.8669      1.00000
     33       2.3105      1.00000
     34       2.3709      1.00000
     35       3.8927      0.23976
     36       4.0331     -0.02780
     37       5.3146      0.00000
     38       5.6310      0.00000
     39       5.7411      0.00000
     40       6.7791      0.00000
     41       7.9771      0.00000
     42       8.2100      0.00000
     43       8.4659      0.00000
     44       8.7309      0.00000
     45       9.2539      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4346      1.00000
      2     -19.4202      1.00000
      3     -19.4202      1.00000
      4     -19.3473      1.00000
      5     -19.3473      1.00000
      6     -11.4542      1.00000
      7     -11.4232      1.00000
      8     -11.4232      1.00000
      9     -11.3977      1.00000
     10     -11.3767      1.00000
     11     -11.3767      1.00000
     12     -11.3601      1.00000
     13     -11.3601      1.00000
     14     -11.3438      1.00000
     15     -11.3285      1.00000
     16     -11.3285      1.00000
     17     -11.3194      1.00000
     18     -11.3124      1.00000
     19     -11.3124      1.00000
     20     -11.3104      1.00000
     21      -8.2789      1.00000
     22      -6.9886      1.00000
     23      -6.9886      1.00000
     24      -6.8524      1.00000
     25      -2.2242      1.00000
     26      -2.2242      1.00000
     27      -1.7363      1.00000
     28       0.1882      1.00000
     29       0.1882      1.00000
     30       0.5214      1.00000
     31       1.4968      1.00000
     32       1.6805      1.00000
     33       2.6240      1.00000
     34       2.6240      1.00000
     35       3.7831      0.68291
     36       3.7831      0.68291
     37       5.8160      0.00000
     38       5.8808      0.00000
     39       5.8808      0.00000
     40       6.6143      0.00000
     41       8.1983      0.00000
     42       8.1983      0.00000
     43       8.5671      0.00000
     44       8.5671      0.00000
     45       9.4230      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4347      1.00000
      2     -19.4204      1.00000
      3     -19.4203      1.00000
      4     -19.3472      1.00000
      5     -19.3471      1.00000
      6     -11.4495      1.00000
      7     -11.4294      1.00000
      8     -11.4258      1.00000
      9     -11.3950      1.00000
     10     -11.3810      1.00000
     11     -11.3757      1.00000
     12     -11.3599      1.00000
     13     -11.3574      1.00000
     14     -11.3398      1.00000
     15     -11.3289      1.00000
     16     -11.3243      1.00000
     17     -11.3225      1.00000
     18     -11.3185      1.00000
     19     -11.3175      1.00000
     20     -11.3020      1.00000
     21      -8.3124      1.00000
     22      -7.0547      1.00000
     23      -6.9804      1.00000
     24      -6.6799      1.00000
     25      -2.7592      1.00000
     26      -2.3300      1.00000
     27      -1.4464      1.00000
     28       0.3960      1.00000
     29       0.4495      1.00000
     30       0.8143      1.00000
     31       1.4046      1.00000
     32       1.8672      1.00000
     33       2.3109      1.00000
     34       2.3712      1.00000
     35       3.8934      0.23715
     36       4.0335     -0.02797
     37       5.3148      0.00000
     38       5.6313      0.00000
     39       5.7415      0.00000
     40       6.7794      0.00000
     41       7.9774      0.00000
     42       8.2103      0.00000
     43       8.4662      0.00000
     44       8.7312      0.00000
     45       9.2543      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.206   0.013   0.024   0.013   0.000   9.253  -0.012  -0.022
  0.013 -15.221   0.007  -0.021  -0.013  -0.012   9.267  -0.007
  0.024   0.007 -15.224   0.007   0.000  -0.022  -0.007   9.270
  0.013  -0.021   0.007 -15.221   0.013  -0.012   0.020  -0.007
  0.000  -0.013   0.000   0.013 -15.204   0.000   0.012   0.000
  9.253  -0.012  -0.022  -0.012   0.000  -3.547   0.011   0.020
 -0.012   9.267  -0.007   0.020   0.012   0.011  -3.560   0.006
 -0.022  -0.007   9.270  -0.007   0.000   0.020   0.006  -3.563
 -0.012   0.020  -0.007   9.267  -0.012   0.011  -0.017   0.006
  0.000   0.012   0.000  -0.012   9.252   0.000  -0.010   0.000
  0.001   0.000   0.001   0.000   0.000   0.001  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.001   0.000  -0.001  -0.001   0.000  -0.001   0.000
 -0.001   0.000   0.001   0.000   0.000   0.002   0.001  -0.001
  0.000  -0.001   0.000   0.001   0.001   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
-15.206   0.013   0.024   0.013   0.000   9.253  -0.012  -0.022
  0.013 -15.221   0.007  -0.021  -0.013  -0.012   9.267  -0.007
  0.024   0.007 -15.224   0.007   0.000  -0.022  -0.007   9.270
  0.013  -0.021   0.007 -15.221   0.013  -0.012   0.020  -0.007
  0.000  -0.013   0.000   0.013 -15.204   0.000   0.012   0.000
  9.253  -0.012  -0.022  -0.012   0.000  -3.547   0.011   0.020
 -0.012   9.267  -0.007   0.020   0.012   0.011  -3.560   0.006
 -0.022  -0.007   9.270  -0.007   0.000   0.020   0.006  -3.563
 -0.012   0.020  -0.007   9.267  -0.012   0.011  -0.017   0.006
  0.000   0.012   0.000  -0.012   9.252   0.000  -0.010   0.000
  0.001   0.000   0.001   0.000   0.000   0.001  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.001   0.000  -0.001  -0.001   0.000  -0.001   0.000
 -0.001   0.000   0.001   0.000   0.000   0.002   0.001  -0.001
  0.000  -0.001   0.000   0.001   0.001   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
  2.045   0.005   0.007   0.005   0.000   0.065   0.006   0.009   0.006   0.000  -0.011   0.018   0.015   0.103   0.015  -0.006
  0.005   2.022   0.001  -0.004  -0.003   0.006   0.034   0.001  -0.006  -0.004   0.009  -0.013  -0.018   0.020   0.081   0.008
  0.007   0.001   2.005   0.001   0.000   0.009   0.001   0.014   0.001   0.000  -0.014   0.018   0.003   0.010   0.003  -0.004
  0.005  -0.004   0.001   2.022   0.003   0.006  -0.006   0.001   0.034   0.004   0.009  -0.013   0.081   0.020  -0.018  -0.041
  0.000  -0.003   0.000   0.003   2.011   0.000  -0.004   0.000   0.004   0.019   0.000   0.000   0.008   0.000  -0.008  -0.007
  0.065   0.006   0.009   0.006   0.000   0.088   0.009   0.012   0.009   0.000  -0.025   0.012   0.024   0.176   0.024  -0.011
  0.006   0.034   0.001  -0.006  -0.004   0.009   0.048   0.002  -0.008  -0.005   0.020  -0.009  -0.031   0.033   0.136   0.009
  0.009   0.001   0.014   0.001   0.000   0.012   0.002   0.024   0.002   0.000  -0.027   0.017   0.007   0.016   0.007  -0.002
  0.006  -0.006   0.001   0.034   0.004   0.009  -0.008   0.002   0.048   0.005   0.020  -0.009   0.136   0.033  -0.031  -0.044
  0.000  -0.004   0.000   0.004   0.019   0.000  -0.005   0.000   0.005   0.025   0.000   0.000   0.017   0.000  -0.017  -0.004
 -0.011   0.009  -0.014   0.009   0.000  -0.025   0.020  -0.027   0.020   0.000   1.503  -0.232  -0.019   0.005  -0.019  -0.001
  0.018  -0.013   0.018  -0.013   0.000   0.012  -0.009   0.017  -0.009   0.000  -0.232   0.108  -0.021   0.014  -0.021   0.008
  0.015  -0.018   0.003   0.081   0.008   0.024  -0.031   0.007   0.136   0.017  -0.019  -0.021   0.829   0.059  -0.117  -0.237
  0.103   0.020   0.010   0.020   0.000   0.176   0.033   0.016   0.033   0.000   0.005   0.014   0.059   0.753   0.059  -0.026
  0.015   0.081   0.003  -0.018  -0.008   0.024   0.136   0.007  -0.031  -0.017  -0.019  -0.021  -0.117   0.059   0.829   0.035
 -0.006   0.008  -0.004  -0.041  -0.007  -0.011   0.009  -0.002  -0.044  -0.004  -0.001   0.008  -0.237  -0.026   0.035   0.086
 -0.044  -0.007  -0.004  -0.007   0.000  -0.049  -0.011  -0.004  -0.011   0.000   0.008  -0.007  -0.026  -0.187  -0.026   0.011
 -0.006  -0.041  -0.004   0.008   0.007  -0.011  -0.044  -0.002   0.009   0.004  -0.001   0.008   0.035  -0.026  -0.237  -0.014
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.931106 eV

  energy  without entropy=      -26.893524  energy(sigma->0) =      -26.918579
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.41: real time    1.41
    STRESS:  cpu time    5.25: real time    1.53
    FORCOR:  cpu time    0.53: real time    0.53
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1693.15818 -1693.15818 -1693.15818   -28.10609   -28.10609   -28.10609
  Hartree   924.99189   924.99189   924.99189   -34.34849   -34.34849   -34.34849
  E(xc)    -353.35021  -353.35021  -353.35021     0.05554     0.05554     0.05554
  Local     215.15465   215.15465   215.15465    64.33368    64.33368    64.33368
  n-local   169.68687   172.03013   172.03014    -0.80770     0.06454    -0.80906
  augment     0.07100     0.07097     0.07102     0.50694     0.50694     0.50691
  Kinetic   469.07220   470.78608   470.78607    -3.88493    -5.74768    -3.88493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.22132    -0.22132    -0.22132    -2.58169    -2.58169    -2.58169
  in kB      -1.99061    -1.99061    -1.99061   -23.22078   -23.22078   -23.22078
  external pressure =       -1.99 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
 -----------------------------------------------------------------------------------------------
   -.413E+02 -.413E+02 0.401E+01   0.400E+02 0.400E+02 -.429E+01   0.113E+01 0.113E+01 0.159E+00   0.453E-03 0.453E-03 0.267E-01
   0.401E+01 -.413E+02 -.413E+02   -.429E+01 0.400E+02 0.400E+02   0.159E+00 0.113E+01 0.113E+01   0.267E-01 0.441E-03 0.454E-03
   -.413E+02 0.401E+01 -.413E+02   0.400E+02 -.429E+01 0.400E+02   0.113E+01 0.159E+00 0.113E+01   0.441E-03 0.267E-01 0.454E-03
   0.988E+02 0.988E+02 0.988E+02   -.991E+02 -.991E+02 -.991E+02   0.109E+00 0.109E+00 0.109E+00   -.746E-01 -.746E-01 -.746E-01
   -.426E+02 -.426E+02 0.629E+02   0.436E+02 0.436E+02 -.640E+02   -.992E+00 -.992E+00 0.145E+01   0.179E-01 0.179E-01 -.126E-01
   0.629E+02 -.426E+02 -.426E+02   -.640E+02 0.436E+02 0.436E+02   0.145E+01 -.992E+00 -.992E+00   -.126E-01 0.179E-01 0.179E-01
   -.426E+02 0.629E+02 -.426E+02   0.436E+02 -.640E+02 0.436E+02   -.992E+00 0.145E+01 -.992E+00   0.179E-01 -.126E-01 0.179E-01
 -----------------------------------------------------------------------------------------------
   -.197E+01 -.197E+01 -.197E+01   -.284E-13 0.568E-13 0.284E-13   0.199E+01 0.199E+01 0.199E+01   -.238E-01 -.238E-01 -.238E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93445      2.93445     -0.13118        -0.085080     -0.085080     -0.091419
     -0.13118      2.93445      2.93445        -0.091419     -0.085080     -0.085080
      2.93445     -0.13118      2.93445        -0.085080     -0.091419     -0.085080
      1.07652      1.07652      1.07652        -0.267159     -0.267159     -0.267159
      4.40353      4.40353      1.25849         0.061132      0.061132      0.406474
      1.25849      4.40353      4.40353         0.406474      0.061132      0.061132
      4.40353      1.25849      4.40353         0.061132      0.406474      0.061132
 -----------------------------------------------------------------------------------
    total drift:                               -0.003398     -0.003398     -0.003348
 d Force = 0.3053003E+00[ 0.310E-01, 0.580E+00]  d Energy = 0.3160579E+00-0.108E-01
 d Force = 0.9659350E+02[ 0.833E+02, 0.110E+03]  d Ewald  = 0.9750149E+02-0.908E+00


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


    POTLOK:  cpu time    0.72: real time    0.64


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


  FORCES: max atom, RMS     0.462733    0.338212
  FORCE total and by dimension    0.894824    0.406474


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.73: real time    0.19
     LOOP+:  cpu time   86.59: real time   27.89
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.60: real time    0.51
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.14: real time    2.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.20
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.19: real time    3.65

 eigenvalue-minimisations  :   390
 total energy-change (2. order) : 0.7257772E-01  (-0.3310772E+01)
 number of electron   68.9999373 magnetization    0.0036246
 augmentation part    28.6658593 magnetization   -0.0003591

 Broyden mixing:
  rms(total) = 0.48110E-01    rms(broyden)= 0.47963E-01
  rms(prec ) = 0.77955E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5086.13043037
  -1/2 Hartree   DENC   =     -2768.47511682
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.71749344
  PAW double counting   =      6043.44608348    -7014.27706662
  entropy T*S    EENTRO =        -0.04021620
  eigenvalues    EBANDS =      -582.60339906
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.85843063 eV

  energy without entropy =      -26.81821442  energy(sigma->0) =      -26.84502523


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




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.07: real time    3.05
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.01: real time    3.89

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1230149E+00  (-0.1260337E+00)
 number of electron   68.9999374 magnetization    0.0038046
 augmentation part    28.6892982 magnetization   -0.0004674

 Broyden mixing:
  rms(total) = 0.24006E-01    rms(broyden)= 0.23869E-01
  rms(prec ) = 0.44636E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7606
  0.7606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5086.13043037
  -1/2 Hartree   DENC   =     -2767.55480702
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.68629023
  PAW double counting   =      6041.11387878    -7012.00121358
  entropy T*S    EENTRO =        -0.03982346
  eigenvalues    EBANDS =      -583.55956167
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.98144555 eV

  energy without entropy =      -26.94162209  energy(sigma->0) =      -26.96817106


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




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   13.41: real time    3.43
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   14.36: real time    4.27

 eigenvalue-minimisations  :   496
 total energy-change (2. order) : 0.6072213E-04  (-0.1195991E-02)
 number of electron   68.9999374 magnetization    0.0043720
 augmentation part    28.6869270 magnetization   -0.0001634

 Broyden mixing:
  rms(total) = 0.15813E-01    rms(broyden)= 0.15802E-01
  rms(prec ) = 0.27919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3751
  1.0598  1.6904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5086.13043037
  -1/2 Hartree   DENC   =     -2768.10086538
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.70543455
  PAW double counting   =      6041.97564676    -7012.85178492
  entropy T*S    EENTRO =        -0.03945885
  eigenvalues    EBANDS =      -583.04414815
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.98138483 eV

  energy without entropy =      -26.94192598  energy(sigma->0) =      -26.96823188


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




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.36: real time    2.87
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.35: real time    3.72

 eigenvalue-minimisations  :   400
 total energy-change (2. order) : 0.3584087E-03  (-0.2746989E-03)
 number of electron   68.9999374 magnetization    0.0048473
 augmentation part    28.6863293 magnetization   -0.0002916

 Broyden mixing:
  rms(total) = 0.46354E-02    rms(broyden)= 0.46321E-02
  rms(prec ) = 0.74352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3832
  2.2141  0.9678  0.9678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5086.13043037
  -1/2 Hartree   DENC   =     -2768.78367009
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.73191075
  PAW double counting   =      6042.43904800    -7013.26620014
  entropy T*S    EENTRO =        -0.03932699
  eigenvalues    EBANDS =      -582.43657910
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.98102642 eV

  energy without entropy =      -26.94169942  energy(sigma->0) =      -26.96791742


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




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.72: real time    2.69
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.43: real time    3.34

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.5336866E-04  (-0.4399379E-04)
 number of electron   68.9999374 magnetization    0.0048473
 augmentation part    28.6863293 magnetization   -0.0002916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5086.13043037
  -1/2 Hartree   DENC   =     -2768.87294366
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.73536824
  PAW double counting   =      6042.33324494    -7013.12499474
  entropy T*S    EENTRO =        -0.03943945
  eigenvalues    EBANDS =      -582.38610628
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.98107979 eV

  energy without entropy =      -26.94164034  energy(sigma->0) =      -26.96793330


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9892       2 -29.9892       3 -29.9892       4-107.7932       5 -50.9976
       6 -50.9976       7 -50.9976
 
 
 
 E-fermi :   3.8420     XC(G=0):  -9.4679     alpha+bet : -8.9697
   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     -19.4169      1.00000
      2     -19.4044      1.00000
      3     -19.4044      1.00000
      4     -19.3389      1.00000
      5     -19.3389      1.00000
      6     -11.4403      1.00000
      7     -11.4111      1.00000
      8     -11.4111      1.00000
      9     -11.3800      1.00000
     10     -11.3626      1.00000
     11     -11.3626      1.00000
     12     -11.3454      1.00000
     13     -11.3454      1.00000
     14     -11.3353      1.00000
     15     -11.3171      1.00000
     16     -11.3171      1.00000
     17     -11.3090      1.00000
     18     -11.3000      1.00000
     19     -11.3000      1.00000
     20     -11.2952      1.00000
     21      -8.3113      1.00000
     22      -6.9900      1.00000
     23      -6.9900      1.00000
     24      -6.8177      1.00000
     25      -2.2445      1.00000
     26      -2.2445      1.00000
     27      -1.6991      1.00000
     28       0.2484      1.00000
     29       0.2484      1.00000
     30       0.5274      1.00000
     31       1.5141      1.00000
     32       1.6083      1.00000
     33       2.5636      1.00000
     34       2.5636      1.00000
     35       3.8026      0.66314
     36       3.8026      0.66314
     37       5.8297      0.00000
     38       5.8773      0.00000
     39       5.8773      0.00000
     40       6.6776      0.00000
     41       8.1534      0.00000
     42       8.1534      0.00000
     43       8.5477      0.00000
     44       8.5477      0.00000
     45       9.3968      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4169      1.00000
      2     -19.4046      1.00000
      3     -19.4045      1.00000
      4     -19.3388      1.00000
      5     -19.3386      1.00000
      6     -11.4369      1.00000
      7     -11.4141      1.00000
      8     -11.4132      1.00000
      9     -11.3792      1.00000
     10     -11.3662      1.00000
     11     -11.3614      1.00000
     12     -11.3456      1.00000
     13     -11.3435      1.00000
     14     -11.3307      1.00000
     15     -11.3172      1.00000
     16     -11.3150      1.00000
     17     -11.3120      1.00000
     18     -11.3048      1.00000
     19     -11.3033      1.00000
     20     -11.2886      1.00000
     21      -8.3369      1.00000
     22      -7.0972      1.00000
     23      -6.9816      1.00000
     24      -6.6147      1.00000
     25      -2.6877      1.00000
     26      -2.3359      1.00000
     27      -1.4905      1.00000
     28       0.3805      1.00000
     29       0.4355      1.00000
     30       0.7324      1.00000
     31       1.4619      1.00000
     32       1.9003      1.00000
     33       2.2214      1.00000
     34       2.4515      1.00000
     35       3.9016      0.25971
     36       4.1230     -0.03159
     37       5.3625      0.00000
     38       5.6253      0.00000
     39       5.7106      0.00000
     40       6.7214      0.00000
     41       8.0115      0.00000
     42       8.2033      0.00000
     43       8.5556      0.00000
     44       8.6722      0.00000
     45       9.1905      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4166      1.00000
      2     -19.4041      1.00000
      3     -19.4041      1.00000
      4     -19.3384      1.00000
      5     -19.3384      1.00000
      6     -11.4402      1.00000
      7     -11.4111      1.00000
      8     -11.4111      1.00000
      9     -11.3800      1.00000
     10     -11.3625      1.00000
     11     -11.3625      1.00000
     12     -11.3453      1.00000
     13     -11.3453      1.00000
     14     -11.3353      1.00000
     15     -11.3171      1.00000
     16     -11.3171      1.00000
     17     -11.3090      1.00000
     18     -11.3000      1.00000
     19     -11.3000      1.00000
     20     -11.2952      1.00000
     21      -8.3107      1.00000
     22      -6.9894      1.00000
     23      -6.9894      1.00000
     24      -6.8169      1.00000
     25      -2.2439      1.00000
     26      -2.2439      1.00000
     27      -1.6985      1.00000
     28       0.2490      1.00000
     29       0.2490      1.00000
     30       0.5279      1.00000
     31       1.5145      1.00000
     32       1.6090      1.00000
     33       2.5645      1.00000
     34       2.5645      1.00000
     35       3.8037      0.65898
     36       3.8037      0.65898
     37       5.8300      0.00000
     38       5.8778      0.00000
     39       5.8778      0.00000
     40       6.6779      0.00000
     41       8.1540      0.00000
     42       8.1540      0.00000
     43       8.5484      0.00000
     44       8.5484      0.00000
     45       9.3971      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4167      1.00000
      2     -19.4044      1.00000
      3     -19.4042      1.00000
      4     -19.3383      1.00000
      5     -19.3382      1.00000
      6     -11.4368      1.00000
      7     -11.4141      1.00000
      8     -11.4131      1.00000
      9     -11.3791      1.00000
     10     -11.3662      1.00000
     11     -11.3613      1.00000
     12     -11.3456      1.00000
     13     -11.3435      1.00000
     14     -11.3307      1.00000
     15     -11.3171      1.00000
     16     -11.3149      1.00000
     17     -11.3120      1.00000
     18     -11.3047      1.00000
     19     -11.3033      1.00000
     20     -11.2886      1.00000
     21      -8.3363      1.00000
     22      -7.0966      1.00000
     23      -6.9810      1.00000
     24      -6.6140      1.00000
     25      -2.6873      1.00000
     26      -2.3353      1.00000
     27      -1.4899      1.00000
     28       0.3811      1.00000
     29       0.4362      1.00000
     30       0.7332      1.00000
     31       1.4626      1.00000
     32       1.9009      1.00000
     33       2.2222      1.00000
     34       2.4520      1.00000
     35       3.9029      0.25528
     36       4.1236     -0.03149
     37       5.3629      0.00000
     38       5.6258      0.00000
     39       5.7111      0.00000
     40       6.7219      0.00000
     41       8.0120      0.00000
     42       8.2039      0.00000
     43       8.5562      0.00000
     44       8.6727      0.00000
     45       9.1911      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.193   0.012   0.026   0.012   0.000   9.240  -0.011  -0.024
  0.012 -15.211   0.007  -0.023  -0.011  -0.011   9.257  -0.006
  0.026   0.007 -15.215   0.007   0.000  -0.024  -0.006   9.261
  0.012  -0.023   0.007 -15.211   0.011  -0.011   0.021  -0.006
  0.000  -0.011   0.000   0.011 -15.191   0.000   0.010   0.000
  9.240  -0.011  -0.024  -0.011   0.000  -3.535   0.010   0.022
 -0.011   9.257  -0.006   0.021   0.010   0.010  -3.551   0.005
 -0.024  -0.006   9.261  -0.006   0.000   0.022   0.005  -3.555
 -0.011   0.021  -0.006   9.257  -0.010   0.010  -0.019   0.005
  0.000   0.010   0.000  -0.010   9.239   0.000  -0.009   0.000
  0.001   0.000   0.001   0.000   0.000   0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002   0.000  -0.001  -0.001   0.000  -0.002   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.000  -0.002
  0.001  -0.001   0.000   0.002   0.001   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
-15.193   0.012   0.026   0.012   0.000   9.240  -0.011  -0.024
  0.012 -15.211   0.007  -0.023  -0.011  -0.011   9.257  -0.006
  0.026   0.007 -15.215   0.007   0.000  -0.024  -0.006   9.261
  0.012  -0.023   0.007 -15.211   0.011  -0.011   0.021  -0.006
  0.000  -0.011   0.000   0.011 -15.191   0.000   0.010   0.000
  9.240  -0.011  -0.024  -0.011   0.000  -3.535   0.010   0.022
 -0.011   9.257  -0.006   0.021   0.010   0.010  -3.551   0.005
 -0.024  -0.006   9.261  -0.006   0.000   0.022   0.005  -3.555
 -0.011   0.021  -0.006   9.257  -0.010   0.010  -0.019   0.005
  0.000   0.010   0.000  -0.010   9.239   0.000  -0.009   0.000
  0.001   0.000   0.001   0.000   0.000   0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002   0.000  -0.001  -0.001   0.000  -0.002   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.000  -0.002
  0.001  -0.001   0.000   0.002   0.001   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
  2.044   0.004   0.010   0.004   0.000   0.065   0.006   0.012   0.006   0.000  -0.019   0.023   0.010   0.101   0.010  -0.004
  0.004   2.021   0.001  -0.007  -0.002   0.006   0.034   0.001  -0.009  -0.003   0.006  -0.011  -0.026   0.019   0.080   0.012
  0.010   0.001   2.005   0.001   0.000   0.012   0.001   0.014   0.001   0.000  -0.015   0.019   0.004   0.007   0.004  -0.004
  0.004  -0.007   0.001   2.021   0.002   0.006  -0.009   0.001   0.034   0.003   0.006  -0.011   0.080   0.019  -0.026  -0.041
  0.000  -0.002   0.000   0.002   2.010   0.000  -0.003   0.000   0.003   0.018   0.000   0.000   0.006   0.000  -0.006  -0.006
  0.065   0.006   0.012   0.006   0.000   0.088   0.009   0.014   0.009   0.000  -0.038   0.017   0.017   0.173   0.017  -0.008
  0.006   0.034   0.001  -0.009  -0.003   0.009   0.047   0.002  -0.011  -0.003   0.016  -0.007  -0.041   0.034   0.134   0.013
  0.012   0.001   0.014   0.001   0.000   0.014   0.002   0.023   0.002   0.000  -0.030   0.017   0.008   0.012   0.008  -0.003
  0.006  -0.009   0.001   0.034   0.003   0.009  -0.011   0.002   0.047   0.003   0.016  -0.007   0.134   0.034  -0.041  -0.044
  0.000  -0.003   0.000   0.003   0.018   0.000  -0.003   0.000   0.003   0.025   0.000   0.000   0.013   0.000  -0.013  -0.003
 -0.019   0.006  -0.015   0.006   0.000  -0.038   0.016  -0.030   0.016   0.000   1.509  -0.229  -0.025  -0.008  -0.025   0.001
  0.023  -0.011   0.019  -0.011   0.000   0.017  -0.007   0.017  -0.007   0.000  -0.229   0.108  -0.019   0.021  -0.019   0.007
  0.010  -0.026   0.004   0.080   0.006   0.017  -0.041   0.008   0.134   0.013  -0.025  -0.019   0.829   0.048  -0.146  -0.237
  0.101   0.019   0.007   0.019   0.000   0.173   0.034   0.012   0.034   0.000  -0.008   0.021   0.048   0.735   0.048  -0.022
  0.010   0.080   0.004  -0.026  -0.006   0.017   0.134   0.008  -0.041  -0.013  -0.025  -0.019  -0.146   0.048   0.829   0.046
 -0.004   0.012  -0.004  -0.041  -0.006  -0.008   0.013  -0.003  -0.044  -0.003   0.001   0.007  -0.237  -0.022   0.046   0.085
 -0.043  -0.006  -0.003  -0.006   0.000  -0.048  -0.011  -0.003  -0.011   0.000   0.016  -0.011  -0.022  -0.181  -0.022   0.009
 -0.004  -0.041  -0.004   0.012   0.006  -0.008  -0.044  -0.003   0.013   0.003   0.001   0.007   0.046  -0.022  -0.237  -0.019
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.981080 eV

  energy  without entropy=      -26.941640  energy(sigma->0) =      -26.967933
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.43: real time    1.43
    STRESS:  cpu time    5.26: real time    1.55
    FORCOR:  cpu time    0.53: real time    0.53
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1695.37873 -1695.37873 -1695.37873   -38.21751   -38.21751   -38.21751
  Hartree   922.92654   922.92654   922.92654   -36.55688   -36.55688   -36.55688
  E(xc)    -353.38603  -353.38603  -353.38603     0.05364     0.05364     0.05364
  Local     219.50011   219.50011   219.50011    76.14685    76.14685    76.14685
  n-local   169.33026   171.94378   171.94377    -1.11842    -0.58948    -1.11840
  augment     0.01559     0.01561     0.01566     0.48864     0.48863     0.48865
  Kinetic   469.00552   470.92356   470.92356    -3.08138    -5.41163    -3.08138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.35997    -0.35997    -0.35997    -2.88549    -2.88549    -2.88549
  in kB      -3.23774    -3.23774    -3.23774   -25.95327   -25.95327   -25.95327
  external pressure =       -3.24 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
 -----------------------------------------------------------------------------------------------
   -.402E+02 -.402E+02 -.372E+01   0.391E+02 0.391E+02 0.330E+01   0.114E+01 0.114E+01 0.551E+00   0.198E-01 0.198E-01 -.524E-01
   -.372E+01 -.402E+02 -.402E+02   0.330E+01 0.391E+02 0.391E+02   0.551E+00 0.114E+01 0.114E+01   -.524E-01 0.198E-01 0.198E-01
   -.402E+02 -.372E+01 -.402E+02   0.391E+02 0.330E+01 0.391E+02   0.114E+01 0.551E+00 0.114E+01   0.198E-01 -.524E-01 0.198E-01
   0.914E+02 0.914E+02 0.914E+02   -.914E+02 -.914E+02 -.914E+02   -.176E+00 -.176E+00 -.176E+00   -.466E-01 -.466E-01 -.466E-01
   -.380E+02 -.380E+02 0.664E+02   0.388E+02 0.388E+02 -.677E+02   -.934E+00 -.934E+00 0.138E+01   0.113E-02 0.113E-02 0.637E-02
   0.664E+02 -.380E+02 -.380E+02   -.677E+02 0.388E+02 0.388E+02   0.138E+01 -.934E+00 -.934E+00   0.637E-02 0.114E-02 0.114E-02
   -.380E+02 0.664E+02 -.380E+02   0.388E+02 -.677E+02 0.388E+02   -.934E+00 0.138E+01 -.934E+00   0.114E-02 0.637E-02 0.114E-02
 -----------------------------------------------------------------------------------------------
   -.213E+01 -.213E+01 -.213E+01   -.711E-14 0.114E-12 -.853E-13   0.218E+01 0.218E+01 0.218E+01   -.507E-01 -.507E-01 -.507E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.92574      2.92574     -0.13754         0.052044      0.052044      0.079735
     -0.13754      2.92574      2.92574         0.079735      0.052044      0.052044
      2.92574     -0.13754      2.92574         0.052044      0.079735      0.052044
      1.03975      1.03975      1.03975        -0.179844     -0.179844     -0.179844
      4.41938      4.41938      1.28737        -0.073457     -0.073457      0.142936
      1.28737      4.41938      4.41938         0.142936     -0.073457     -0.073457
      4.41938      1.28737      4.41938        -0.073457      0.142936     -0.073457
 -----------------------------------------------------------------------------------
    total drift:                               -0.001794     -0.001794     -0.001819
 d Force = 0.4884518E-01[ 0.210E-01, 0.767E-01]  d Energy = 0.4997348E-01-0.113E-02
 d Force = 0.6666297E+01[ 0.580E+01, 0.753E+01]  d Ewald  = 0.6660894E+01 0.540E-02


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


    POTLOK:  cpu time    0.73: real time    0.65


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


  FORCES: max atom, RMS     0.311500    0.179692
  FORCE total and by dimension    0.475420    0.179844
 Conjugate gradient step on ions:
 trial-energy change:   -0.049973  1 .order   -0.048845   -0.076699   -0.020992
  (g-gl).g = 0.373E-01      g.g   = 0.386E-01  gl.gl    = 0.215E+00
 g(Force)  = 0.386E-01   g(Stress)= 0.000E+00 ortho     = 0.866E-02
 gamma     =   0.17321
 trial     =   1.91132
 opt step  =   2.53168  (harmonic =   2.63154) maximal distance =0.03825026
 next E    =   -26.984525   (d E  =  -0.05342)


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.69: real time    0.18
     LOOP+:  cpu time   72.66: real time   23.79
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.92: real time    2.74
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   11.98: real time    3.61

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.6328285E-02  (-0.3426166E+00)
 number of electron   68.9999307 magnetization    0.0058036
 augmentation part    28.6765401 magnetization   -0.0005819

 Broyden mixing:
  rms(total) = 0.15368E-01    rms(broyden)= 0.15331E-01
  rms(prec ) = 0.24873E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5087.92573423
  -1/2 Hartree   DENC   =     -2767.06419448
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.74154922
  PAW double counting   =      6042.39042594    -7013.13728438
  entropy T*S    EENTRO =        -0.04201478
  eigenvalues    EBANDS =      -582.44166695
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.97469813 eV

  energy without entropy =      -26.93268335  energy(sigma->0) =      -26.96069321


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




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.01: real time    3.03
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.96: real time    3.88

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.1041014E-01  (-0.1075630E-01)
 number of electron   68.9999307 magnetization    0.0061745
 augmentation part    28.6863310 magnetization   -0.0007756

 Broyden mixing:
  rms(total) = 0.76454E-02    rms(broyden)= 0.76072E-02
  rms(prec ) = 0.13650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  0.7660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5087.92573423
  -1/2 Hartree   DENC   =     -2766.81433429
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.73214612
  PAW double counting   =      6042.04599039    -7012.80508196
  entropy T*S    EENTRO =        -0.04195202
  eigenvalues    EBANDS =      -582.68036383
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.98510827 eV

  energy without entropy =      -26.94315625  energy(sigma->0) =      -26.97112426


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




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.82: real time    3.01
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.77: real time    3.86

 eigenvalue-minimisations  :   422
 total energy-change (2. order) :-0.1484044E-04  (-0.1179089E-03)
 number of electron   68.9999307 magnetization    0.0071568
 augmentation part    28.6856912 magnetization   -0.0002172

 Broyden mixing:
  rms(total) = 0.50056E-02    rms(broyden)= 0.50024E-02
  rms(prec ) = 0.86206E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3955
  1.0438  1.7471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5087.92573423
  -1/2 Hartree   DENC   =     -2766.97339571
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.73786368
  PAW double counting   =      6042.29890274    -7013.06121061
  entropy T*S    EENTRO =        -0.04187265
  eigenvalues    EBANDS =      -582.52389786
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.98512311 eV

  energy without entropy =      -26.94325046  energy(sigma->0) =      -26.97116556


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




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.12: real time    2.54
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   10.77: real time    3.17

 eigenvalue-minimisations  :   336
 total energy-change (2. order) : 0.2441150E-04  (-0.2630585E-04)
 number of electron   68.9999307 magnetization    0.0071568
 augmentation part    28.6856912 magnetization   -0.0002172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5087.92573423
  -1/2 Hartree   DENC   =     -2767.16754440
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.74552324
  PAW double counting   =      6042.45448684    -7013.21117044
  entropy T*S    EENTRO =        -0.04187143
  eigenvalues    EBANDS =      -582.34300980
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.98509870 eV

  energy without entropy =      -26.94322726  energy(sigma->0) =      -26.97114155


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9876       2 -29.9876       3 -29.9876       4-107.7902       5 -50.9973
       6 -50.9973       7 -50.9973
 
 
 
 E-fermi :   3.8482     XC(G=0):  -9.4669     alpha+bet : -8.9697
   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     -19.4118      1.00000
      2     -19.4001      1.00000
      3     -19.4001      1.00000
      4     -19.3374      1.00000
      5     -19.3374      1.00000
      6     -11.4389      1.00000
      7     -11.4105      1.00000
      8     -11.4105      1.00000
      9     -11.3772      1.00000
     10     -11.3607      1.00000
     11     -11.3607      1.00000
     12     -11.3433      1.00000
     13     -11.3433      1.00000
     14     -11.3354      1.00000
     15     -11.3165      1.00000
     16     -11.3165      1.00000
     17     -11.3087      1.00000
     18     -11.2988      1.00000
     19     -11.2988      1.00000
     20     -11.2931      1.00000
     21      -8.3252      1.00000
     22      -6.9930      1.00000
     23      -6.9930      1.00000
     24      -6.8056      1.00000
     25      -2.2522      1.00000
     26      -2.2522      1.00000
     27      -1.6885      1.00000
     28       0.2678      1.00000
     29       0.2678      1.00000
     30       0.5317      1.00000
     31       1.5215      1.00000
     32       1.5835      1.00000
     33       2.5413      1.00000
     34       2.5413      1.00000
     35       3.8105      0.65647
     36       3.8105      0.65647
     37       5.8300      0.00000
     38       5.8752      0.00000
     39       5.8752      0.00000
     40       6.6991      0.00000
     41       8.1387      0.00000
     42       8.1387      0.00000
     43       8.5430      0.00000
     44       8.5430      0.00000
     45       9.3859      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4118      1.00000
      2     -19.4003      1.00000
      3     -19.4002      1.00000
      4     -19.3374      1.00000
      5     -19.3372      1.00000
      6     -11.4361      1.00000
      7     -11.4124      1.00000
      8     -11.4123      1.00000
      9     -11.3769      1.00000
     10     -11.3643      1.00000
     11     -11.3595      1.00000
     12     -11.3437      1.00000
     13     -11.3417      1.00000
     14     -11.3307      1.00000
     15     -11.3165      1.00000
     16     -11.3149      1.00000
     17     -11.3117      1.00000
     18     -11.3030      1.00000
     19     -11.3016      1.00000
     20     -11.2871      1.00000
     21      -8.3478      1.00000
     22      -7.1141      1.00000
     23      -6.9845      1.00000
     24      -6.5921      1.00000
     25      -2.6668      1.00000
     26      -2.3385      1.00000
     27      -1.5020      1.00000
     28       0.3736      1.00000
     29       0.4282      1.00000
     30       0.7033      1.00000
     31       1.4840      1.00000
     32       1.9107      1.00000
     33       2.1891      1.00000
     34       2.4781      1.00000
     35       3.9074      0.26110
     36       4.1519     -0.02682
     37       5.3694      0.00000
     38       5.6233      0.00000
     39       5.7074      0.00000
     40       6.7043      0.00000
     41       8.0227      0.00000
     42       8.1998      0.00000
     43       8.5842      0.00000
     44       8.6540      0.00000
     45       9.1719      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4115      1.00000
      2     -19.3998      1.00000
      3     -19.3998      1.00000
      4     -19.3369      1.00000
      5     -19.3369      1.00000
      6     -11.4387      1.00000
      7     -11.4104      1.00000
      8     -11.4104      1.00000
      9     -11.3772      1.00000
     10     -11.3606      1.00000
     11     -11.3606      1.00000
     12     -11.3433      1.00000
     13     -11.3433      1.00000
     14     -11.3354      1.00000
     15     -11.3165      1.00000
     16     -11.3165      1.00000
     17     -11.3086      1.00000
     18     -11.2987      1.00000
     19     -11.2987      1.00000
     20     -11.2931      1.00000
     21      -8.3241      1.00000
     22      -6.9921      1.00000
     23      -6.9921      1.00000
     24      -6.8044      1.00000
     25      -2.2513      1.00000
     26      -2.2513      1.00000
     27      -1.6878      1.00000
     28       0.2686      1.00000
     29       0.2686      1.00000
     30       0.5324      1.00000
     31       1.5221      1.00000
     32       1.5844      1.00000
     33       2.5426      1.00000
     34       2.5426      1.00000
     35       3.8120      0.65031
     36       3.8120      0.65031
     37       5.8304      0.00000
     38       5.8760      0.00000
     39       5.8760      0.00000
     40       6.6997      0.00000
     41       8.1396      0.00000
     42       8.1396      0.00000
     43       8.5440      0.00000
     44       8.5440      0.00000
     45       9.3864      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4115      1.00000
      2     -19.4000      1.00000
      3     -19.3998      1.00000
      4     -19.3368      1.00000
      5     -19.3367      1.00000
      6     -11.4360      1.00000
      7     -11.4123      1.00000
      8     -11.4122      1.00000
      9     -11.3768      1.00000
     10     -11.3642      1.00000
     11     -11.3594      1.00000
     12     -11.3436      1.00000
     13     -11.3416      1.00000
     14     -11.3306      1.00000
     15     -11.3164      1.00000
     16     -11.3149      1.00000
     17     -11.3116      1.00000
     18     -11.3029      1.00000
     19     -11.3015      1.00000
     20     -11.2870      1.00000
     21      -8.3468      1.00000
     22      -7.1131      1.00000
     23      -6.9836      1.00000
     24      -6.5910      1.00000
     25      -2.6662      1.00000
     26      -2.3377      1.00000
     27      -1.5012      1.00000
     28       0.3745      1.00000
     29       0.4291      1.00000
     30       0.7044      1.00000
     31       1.4852      1.00000
     32       1.9115      1.00000
     33       2.1903      1.00000
     34       2.4788      1.00000
     35       3.9093      0.25450
     36       4.1527     -0.02663
     37       5.3700      0.00000
     38       5.6240      0.00000
     39       5.7082      0.00000
     40       6.7050      0.00000
     41       8.0234      0.00000
     42       8.2006      0.00000
     43       8.5850      0.00000
     44       8.6547      0.00000
     45       9.1728      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.191   0.011   0.026   0.011   0.000   9.239  -0.010  -0.024
  0.011 -15.210   0.006  -0.023  -0.011  -0.010   9.256  -0.006
  0.026   0.006 -15.215   0.006   0.000  -0.024  -0.006   9.261
  0.011  -0.023   0.006 -15.210   0.011  -0.010   0.021  -0.006
  0.000  -0.011   0.000   0.011 -15.189   0.000   0.010   0.000
  9.239  -0.010  -0.024  -0.010   0.000  -3.534   0.009   0.022
 -0.010   9.256  -0.006   0.021   0.010   0.009  -3.550   0.005
 -0.024  -0.006   9.261  -0.006   0.000   0.022   0.005  -3.555
 -0.010   0.021  -0.006   9.256  -0.010   0.009  -0.019   0.005
  0.000   0.010   0.000  -0.010   9.237   0.000  -0.009   0.000
  0.002   0.000   0.001   0.000   0.000   0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002   0.000  -0.001  -0.001   0.000  -0.003   0.000
 -0.001   0.001   0.002   0.001   0.000   0.002   0.000  -0.002
  0.001  -0.001   0.000   0.002   0.001   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
-15.191   0.011   0.026   0.011   0.000   9.239  -0.010  -0.024
  0.011 -15.210   0.006  -0.023  -0.011  -0.010   9.256  -0.006
  0.026   0.006 -15.215   0.006   0.000  -0.024  -0.006   9.261
  0.011  -0.023   0.006 -15.210   0.011  -0.010   0.021  -0.006
  0.000  -0.011   0.000   0.011 -15.189   0.000   0.010   0.000
  9.239  -0.010  -0.024  -0.010   0.000  -3.534   0.009   0.022
 -0.010   9.256  -0.006   0.021   0.010   0.009  -3.550   0.005
 -0.024  -0.006   9.261  -0.006   0.000   0.022   0.005  -3.555
 -0.010   0.021  -0.006   9.256  -0.010   0.009  -0.019   0.005
  0.000   0.010   0.000  -0.010   9.237   0.000  -0.009   0.000
  0.002   0.000   0.001   0.000   0.000   0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002   0.000  -0.001  -0.001   0.000  -0.003   0.000
 -0.001   0.001   0.002   0.001   0.000   0.002   0.000  -0.002
  0.001  -0.001   0.000   0.002   0.001   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
  2.045   0.004   0.010   0.004   0.000   0.065   0.006   0.012   0.006   0.000  -0.021   0.026   0.009   0.101   0.009  -0.004
  0.004   2.021   0.001  -0.008  -0.002   0.006   0.033   0.001  -0.010  -0.002   0.006  -0.010  -0.028   0.019   0.080   0.013
  0.010   0.001   2.005   0.001   0.000   0.012   0.001   0.014   0.001   0.000  -0.015   0.019   0.004   0.007   0.004  -0.004
  0.004  -0.008   0.001   2.021   0.002   0.006  -0.010   0.001   0.033   0.002   0.006  -0.010   0.080   0.019  -0.028  -0.040
  0.000  -0.002   0.000   0.002   2.010   0.000  -0.002   0.000   0.002   0.018   0.000   0.000   0.006   0.000  -0.006  -0.006
  0.065   0.006   0.012   0.006   0.000   0.088   0.009   0.014   0.009   0.000  -0.042   0.018   0.015   0.172   0.015  -0.008
  0.006   0.033   0.001  -0.010  -0.002   0.009   0.047   0.002  -0.011  -0.003   0.015  -0.007  -0.045   0.034   0.133   0.015
  0.012   0.001   0.014   0.001   0.000   0.014   0.002   0.023   0.002   0.000  -0.031   0.017   0.008   0.011   0.008  -0.003
  0.006  -0.010   0.001   0.033   0.002   0.009  -0.011   0.002   0.047   0.003   0.015  -0.007   0.133   0.034  -0.045  -0.044
  0.000  -0.002   0.000   0.002   0.018   0.000  -0.003   0.000   0.003   0.025   0.000   0.000   0.011   0.000  -0.011  -0.003
 -0.021   0.006  -0.015   0.006   0.000  -0.042   0.015  -0.031   0.015   0.000   1.511  -0.227  -0.026  -0.012  -0.026   0.002
  0.026  -0.010   0.019  -0.010   0.000   0.018  -0.007   0.017  -0.007   0.000  -0.227   0.107  -0.019   0.023  -0.019   0.007
  0.009  -0.028   0.004   0.080   0.006   0.015  -0.045   0.008   0.133   0.011  -0.026  -0.019   0.830   0.044  -0.154  -0.237
  0.101   0.019   0.007   0.019   0.000   0.172   0.034   0.011   0.034   0.000  -0.012   0.023   0.044   0.728   0.044  -0.020
  0.009   0.080   0.004  -0.028  -0.006   0.015   0.133   0.008  -0.045  -0.011  -0.026  -0.019  -0.154   0.044   0.830   0.050
 -0.004   0.013  -0.004  -0.040  -0.006  -0.008   0.015  -0.003  -0.044  -0.003   0.002   0.007  -0.237  -0.020   0.050   0.085
 -0.043  -0.006  -0.002  -0.006   0.000  -0.047  -0.010  -0.003  -0.010   0.000   0.019  -0.012  -0.020  -0.179  -0.020   0.009
 -0.004  -0.040  -0.004   0.013   0.006  -0.008  -0.044  -0.003   0.015   0.003   0.002   0.007   0.050  -0.020  -0.237  -0.021
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -26.985099 eV

  energy  without entropy=      -26.943227  energy(sigma->0) =      -26.971142
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.43: real time    1.43
    STRESS:  cpu time    5.37: real time    1.59
    FORCOR:  cpu time    0.53: real time    0.54
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   264.60571   264.60571   264.60571
  Ewald   -1695.97715 -1695.97715 -1695.97715   -41.61259   -41.61259   -41.61259
  Hartree   922.38568   922.38568   922.38568   -37.36582   -37.36582   -37.36582
  E(xc)    -353.39986  -353.39986  -353.39986     0.05189     0.05189     0.05189
  Local     220.69863   220.69863   220.69863    80.15686    80.15686    80.15686
  n-local   169.53999   172.16356   172.16356    -1.19970    -0.74830    -1.19920
  augment     0.01985     0.01983     0.01986     0.47884     0.47882     0.47885
  Kinetic   469.06677   470.94321   470.94321    -2.78567    -5.23077    -2.78567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.06038    -0.06038    -0.06038    -2.94059    -2.94059    -2.94059
  in kB      -0.54309    -0.54309    -0.54309   -26.44888   -26.44888   -26.44888
  external pressure =       -0.54 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
 -----------------------------------------------------------------------------------------------
   -.397E+02 -.397E+02 -.618E+01   0.386E+02 0.386E+02 0.568E+01   0.115E+01 0.115E+01 0.627E+00   -.278E-03 -.278E-03 0.250E-02
   -.618E+01 -.397E+02 -.397E+02   0.568E+01 0.386E+02 0.386E+02   0.627E+00 0.115E+01 0.115E+01   0.250E-02 -.291E-03 -.277E-03
   -.397E+02 -.618E+01 -.397E+02   0.386E+02 0.568E+01 0.386E+02   0.115E+01 0.627E+00 0.115E+01   -.291E-03 0.250E-02 -.277E-03
   0.889E+02 0.889E+02 0.889E+02   -.888E+02 -.888E+02 -.888E+02   -.240E+00 -.240E+00 -.240E+00   -.258E-01 -.258E-01 -.258E-01
   -.365E+02 -.365E+02 0.675E+02   0.373E+02 0.373E+02 -.688E+02   -.915E+00 -.915E+00 0.134E+01   0.293E-02 0.293E-02 -.446E-02
   0.675E+02 -.365E+02 -.365E+02   -.688E+02 0.373E+02 0.373E+02   0.134E+01 -.915E+00 -.915E+00   -.445E-02 0.294E-02 0.294E-02
   -.365E+02 0.675E+02 -.365E+02   0.373E+02 -.688E+02 0.373E+02   -.915E+00 0.134E+01 -.915E+00   0.294E-02 -.445E-02 0.294E-02
 -----------------------------------------------------------------------------------------------
   -.217E+01 -.217E+01 -.217E+01   0.711E-14 -.284E-13 -.213E-13   0.220E+01 0.220E+01 0.220E+01   -.224E-01 -.224E-01 -.224E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.92291      2.92291     -0.13961         0.093027      0.093027      0.134390
     -0.13961      2.92291      2.92291         0.134390      0.093027      0.093027
      2.92291     -0.13961      2.92291         0.093027      0.134390      0.093027
      1.02781      1.02781      1.02781        -0.143612     -0.143612     -0.143612
      4.42452      4.42452      1.29674        -0.116913     -0.116913      0.056995
      1.29674      4.42452      4.42452         0.056995     -0.116913     -0.116913
      4.42452      1.29674      4.42452        -0.116913      0.056995     -0.116913
 -----------------------------------------------------------------------------------
    total drift:                                0.009333      0.009333      0.009292
 d Force = 0.3768275E-02[ 0.723E-03, 0.681E-02]  d Energy = 0.4018913E-02-0.251E-03
 d Force = 0.1795501E+01[ 0.171E+01, 0.188E+01]  d Ewald  = 0.1795304E+01 0.197E-03


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


    POTLOK:  cpu time    0.70: real time    0.65


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


  FORCES: max atom, RMS     0.248743    0.192627
  FORCE total and by dimension    0.509642    0.143612


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.64: real time    0.17
     LOOP+:  cpu time   57.85: real time   19.45
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.46: real time    2.88
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.52: real time    3.75

 eigenvalue-minimisations  :   406
 total energy-change (2. order) : 0.2269805E-01  (-0.1519787E+01)
 number of electron   68.9998938 magnetization    0.0086112
 augmentation part    28.6648829 magnetization   -0.0008700

 Broyden mixing:
  rms(total) = 0.26107E-01    rms(broyden)= 0.25994E-01
  rms(prec ) = 0.43109E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5091.61091720
  -1/2 Hartree   DENC   =     -2763.11572770
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.78087487
  PAW double counting   =      6042.43595797    -7013.18310558
  entropy T*S    EENTRO =        -0.03775645
  eigenvalues    EBANDS =      -582.73597250
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.96242506 eV

  energy without entropy =      -26.92466861  energy(sigma->0) =      -26.94983957


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




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.36: real time    3.13
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.31: real time    3.98

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.4544634E-01  (-0.4672068E-01)
 number of electron   68.9998937 magnetization    0.0090609
 augmentation part    28.6895539 magnetization   -0.0011699

 Broyden mixing:
  rms(total) = 0.14965E-01    rms(broyden)= 0.14872E-01
  rms(prec ) = 0.25148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6755
  0.6755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5091.61091720
  -1/2 Hartree   DENC   =     -2762.47834272
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.75725760
  PAW double counting   =      6041.82356523    -7012.61980763
  entropy T*S    EENTRO =        -0.03794442
  eigenvalues    EBANDS =      -583.34590378
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.00787140 eV

  energy without entropy =      -26.96992698  energy(sigma->0) =      -26.99522326


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




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.64: real time    3.20
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.59: real time    4.05

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.8518154E-04  (-0.3958779E-03)
 number of electron   68.9998937 magnetization    0.0105173
 augmentation part    28.6880204 magnetization   -0.0002533

 Broyden mixing:
  rms(total) = 0.10345E-01    rms(broyden)= 0.10339E-01
  rms(prec ) = 0.17055E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3964
  1.0659  1.7268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5091.61091720
  -1/2 Hartree   DENC   =     -2762.83815737
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.76899772
  PAW double counting   =      6042.65307279    -7013.44117601
  entropy T*S    EENTRO =        -0.03788896
  eigenvalues    EBANDS =      -583.00610909
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.00795658 eV

  energy without entropy =      -26.97006763  energy(sigma->0) =      -26.99532693


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




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.17: real time    2.82
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.16: real time    3.67

 eigenvalue-minimisations  :   390
 total energy-change (2. order) : 0.9646021E-04  (-0.1357648E-03)
 number of electron   68.9998937 magnetization    0.0116113
 augmentation part    28.6871926 magnetization   -0.0009242

 Broyden mixing:
  rms(total) = 0.23397E-02    rms(broyden)= 0.23371E-02
  rms(prec ) = 0.39745E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3355
  2.1653  0.9206  0.9206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5091.61091720
  -1/2 Hartree   DENC   =     -2763.43092796
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.79063218
  PAW double counting   =      6043.78834487    -7014.54955067
  entropy T*S    EENTRO =        -0.03792474
  eigenvalues    EBANDS =      -582.46173815
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.00786012 eV

  energy without entropy =      -26.96993539  energy(sigma->0) =      -26.99521854


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




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    7.99: real time    2.01
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    8.71: real time    2.66

 eigenvalue-minimisations  :   236
 total energy-change (2. order) :-0.1220193E-04  (-0.1050690E-04)
 number of electron   68.9998937 magnetization    0.0116113
 augmentation part    28.6871926 magnetization   -0.0009242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5091.61091720
  -1/2 Hartree   DENC   =     -2763.44135879
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.79126243
  PAW double counting   =      6043.81291438    -7014.54888835
  entropy T*S    EENTRO =        -0.03801817
  eigenvalues    EBANDS =      -582.47708815
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.00787232 eV

  energy without entropy =      -26.96985415  energy(sigma->0) =      -26.99519960


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9852       2 -29.9852       3 -29.9852       4-107.7881       5 -50.9924
       6 -50.9924       7 -50.9924
 
 
 
 E-fermi :   3.8853     XC(G=0):  -9.4628     alpha+bet : -8.9697
   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     -19.4093      1.00000
      2     -19.3966      1.00000
      3     -19.3966      1.00000
      4     -19.3346      1.00000
      5     -19.3346      1.00000
      6     -11.4372      1.00000
      7     -11.4122      1.00000
      8     -11.4122      1.00000
      9     -11.3750      1.00000
     10     -11.3589      1.00000
     11     -11.3589      1.00000
     12     -11.3427      1.00000
     13     -11.3427      1.00000
     14     -11.3320      1.00000
     15     -11.3142      1.00000
     16     -11.3142      1.00000
     17     -11.3084      1.00000
     18     -11.2974      1.00000
     19     -11.2974      1.00000
     20     -11.2922      1.00000
     21      -8.3382      1.00000
     22      -7.0160      1.00000
     23      -7.0160      1.00000
     24      -6.7915      1.00000
     25      -2.2398      1.00000
     26      -2.2398      1.00000
     27      -1.6727      1.00000
     28       0.2198      1.00000
     29       0.2198      1.00000
     30       0.5118      1.00000
     31       1.5080      1.00000
     32       1.5631      1.00000
     33       2.5287      1.00000
     34       2.5287      1.00000
     35       3.8402      0.68573
     36       3.8402      0.68573
     37       5.8821      0.00000
     38       5.9105      0.00000
     39       5.9105      0.00000
     40       6.7705      0.00000
     41       8.1543      0.00000
     42       8.1543      0.00000
     43       8.5425      0.00000
     44       8.5425      0.00000
     45       9.3459      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4093      1.00000
      2     -19.3969      1.00000
      3     -19.3967      1.00000
      4     -19.3345      1.00000
      5     -19.3344      1.00000
      6     -11.4371      1.00000
      7     -11.4141      1.00000
      8     -11.4116      1.00000
      9     -11.3737      1.00000
     10     -11.3633      1.00000
     11     -11.3578      1.00000
     12     -11.3426      1.00000
     13     -11.3409      1.00000
     14     -11.3278      1.00000
     15     -11.3152      1.00000
     16     -11.3122      1.00000
     17     -11.3103      1.00000
     18     -11.3018      1.00000
     19     -11.3005      1.00000
     20     -11.2859      1.00000
     21      -8.3633      1.00000
     22      -7.1393      1.00000
     23      -7.0070      1.00000
     24      -6.5595      1.00000
     25      -2.7126      1.00000
     26      -2.3412      1.00000
     27      -1.4957      1.00000
     28       0.3644      1.00000
     29       0.4244      1.00000
     30       0.7064      1.00000
     31       1.5301      1.00000
     32       1.8916      1.00000
     33       2.1588      1.00000
     34       2.4650      1.00000
     35       3.9483      0.24774
     36       4.1755     -0.02978
     37       5.3511      0.00000
     38       5.6056      0.00000
     39       5.6855      0.00000
     40       6.7305      0.00000
     41       8.0190      0.00000
     42       8.1979      0.00000
     43       8.5737      0.00000
     44       8.6918      0.00000
     45       9.1623      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4090      1.00000
      2     -19.3963      1.00000
      3     -19.3963      1.00000
      4     -19.3339      1.00000
      5     -19.3339      1.00000
      6     -11.4370      1.00000
      7     -11.4121      1.00000
      8     -11.4121      1.00000
      9     -11.3749      1.00000
     10     -11.3587      1.00000
     11     -11.3587      1.00000
     12     -11.3425      1.00000
     13     -11.3425      1.00000
     14     -11.3319      1.00000
     15     -11.3141      1.00000
     16     -11.3141      1.00000
     17     -11.3082      1.00000
     18     -11.2973      1.00000
     19     -11.2973      1.00000
     20     -11.2921      1.00000
     21      -8.3366      1.00000
     22      -7.0147      1.00000
     23      -7.0147      1.00000
     24      -6.7894      1.00000
     25      -2.2384      1.00000
     26      -2.2384      1.00000
     27      -1.6715      1.00000
     28       0.2211      1.00000
     29       0.2211      1.00000
     30       0.5129      1.00000
     31       1.5090      1.00000
     32       1.5646      1.00000
     33       2.5307      1.00000
     34       2.5307      1.00000
     35       3.8427      0.67600
     36       3.8427      0.67600
     37       5.8827      0.00000
     38       5.9118      0.00000
     39       5.9118      0.00000
     40       6.7715      0.00000
     41       8.1557      0.00000
     42       8.1557      0.00000
     43       8.5441      0.00000
     44       8.5441      0.00000
     45       9.3467      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4090      1.00000
      2     -19.3965      1.00000
      3     -19.3964      1.00000
      4     -19.3338      1.00000
      5     -19.3337      1.00000
      6     -11.4369      1.00000
      7     -11.4139      1.00000
      8     -11.4114      1.00000
      9     -11.3736      1.00000
     10     -11.3632      1.00000
     11     -11.3577      1.00000
     12     -11.3425      1.00000
     13     -11.3408      1.00000
     14     -11.3276      1.00000
     15     -11.3151      1.00000
     16     -11.3121      1.00000
     17     -11.3102      1.00000
     18     -11.3017      1.00000
     19     -11.3004      1.00000
     20     -11.2859      1.00000
     21      -8.3617      1.00000
     22      -7.1377      1.00000
     23      -7.0057      1.00000
     24      -6.5576      1.00000
     25      -2.7117      1.00000
     26      -2.3398      1.00000
     27      -1.4944      1.00000
     28       0.3657      1.00000
     29       0.4257      1.00000
     30       0.7082      1.00000
     31       1.5320      1.00000
     32       1.8928      1.00000
     33       2.1608      1.00000
     34       2.4660      1.00000
     35       3.9513      0.23705
     36       4.1769     -0.02949
     37       5.3520      0.00000
     38       5.6067      0.00000
     39       5.6869      0.00000
     40       6.7317      0.00000
     41       8.0201      0.00000
     42       8.1992      0.00000
     43       8.5749      0.00000
     44       8.6929      0.00000
     45       9.1637      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.190   0.012   0.026   0.012   0.000   9.237  -0.011  -0.024
  0.012 -15.207   0.007  -0.023  -0.011  -0.011   9.254  -0.006
  0.026   0.007 -15.212   0.007   0.000  -0.024  -0.006   9.258
  0.012  -0.023   0.007 -15.207   0.011  -0.011   0.021  -0.006
  0.000  -0.011   0.000   0.011 -15.188   0.000   0.010   0.000
  9.237  -0.011  -0.024  -0.011   0.000  -3.533   0.010   0.022
 -0.011   9.254  -0.006   0.021   0.010   0.010  -3.548   0.005
 -0.024  -0.006   9.258  -0.006   0.000   0.022   0.005  -3.552
 -0.011   0.021  -0.006   9.254  -0.010   0.010  -0.019   0.005
  0.000   0.010   0.000  -0.010   9.236   0.000  -0.009   0.000
  0.002   0.000   0.001   0.000   0.000   0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002   0.000  -0.001  -0.001   0.000  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.000  -0.002
  0.001  -0.001   0.000   0.002   0.001   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
-15.190   0.012   0.026   0.012   0.000   9.237  -0.011  -0.024
  0.012 -15.207   0.007  -0.023  -0.011  -0.011   9.254  -0.006
  0.026   0.007 -15.212   0.007   0.000  -0.024  -0.006   9.258
  0.012  -0.023   0.007 -15.207   0.011  -0.011   0.021  -0.006
  0.000  -0.011   0.000   0.011 -15.188   0.000   0.010   0.000
  9.237  -0.011  -0.024  -0.011   0.000  -3.532   0.010   0.022
 -0.011   9.254  -0.006   0.021   0.010   0.010  -3.548   0.005
 -0.024  -0.006   9.258  -0.006   0.000   0.022   0.005  -3.552
 -0.011   0.021  -0.006   9.254  -0.010   0.010  -0.019   0.005
  0.000   0.010   0.000  -0.010   9.236   0.000  -0.009   0.000
  0.002   0.000   0.001   0.000   0.000   0.000  -0.001  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.001   0.002   0.000  -0.001  -0.001   0.000  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.000  -0.002
  0.001  -0.001   0.000   0.002   0.001   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
  2.045   0.005   0.010   0.005   0.000   0.065   0.007   0.012   0.007   0.000  -0.020   0.026   0.011   0.102   0.011  -0.004
  0.005   2.022   0.001  -0.008  -0.002   0.007   0.035   0.001  -0.010  -0.003   0.008  -0.011  -0.030   0.022   0.081   0.014
  0.010   0.001   2.005   0.001   0.000   0.012   0.001   0.014   0.001   0.000  -0.014   0.019   0.004   0.006   0.004  -0.004
  0.005  -0.008   0.001   2.022   0.002   0.007  -0.010   0.001   0.035   0.003   0.008  -0.011   0.081   0.022  -0.030  -0.041
  0.000  -0.002   0.000   0.002   2.010   0.000  -0.003   0.000   0.003   0.018   0.000   0.000   0.005   0.000  -0.005  -0.006
  0.065   0.007   0.012   0.007   0.000   0.088   0.010   0.014   0.010   0.000  -0.041   0.019   0.018   0.173   0.018  -0.009
  0.007   0.035   0.001  -0.010  -0.003   0.010   0.048   0.002  -0.012  -0.003   0.018  -0.008  -0.048   0.037   0.135   0.015
  0.012   0.001   0.014   0.001   0.000   0.014   0.002   0.023   0.002   0.000  -0.029   0.017   0.008   0.011   0.008  -0.003
  0.007  -0.010   0.001   0.035   0.003   0.010  -0.012   0.002   0.048   0.003   0.018  -0.008   0.135   0.037  -0.048  -0.044
  0.000  -0.003   0.000   0.003   0.018   0.000  -0.003   0.000   0.003   0.025   0.000   0.000   0.011   0.000  -0.011  -0.003
 -0.020   0.008  -0.014   0.008   0.000  -0.041   0.018  -0.029   0.018   0.000   1.510  -0.229  -0.026  -0.010  -0.026   0.000
  0.026  -0.011   0.019  -0.011   0.000   0.019  -0.008   0.017  -0.008   0.000  -0.229   0.109  -0.022   0.026  -0.022   0.008
  0.011  -0.030   0.004   0.081   0.005   0.018  -0.048   0.008   0.135   0.011  -0.026  -0.022   0.830   0.051  -0.155  -0.237
  0.102   0.022   0.006   0.022   0.000   0.173   0.037   0.011   0.037   0.000  -0.010   0.026   0.051   0.738   0.051  -0.023
  0.011   0.081   0.004  -0.030  -0.005   0.018   0.135   0.008  -0.048  -0.011  -0.026  -0.022  -0.155   0.051   0.830   0.050
 -0.004   0.014  -0.004  -0.041  -0.006  -0.009   0.015  -0.003  -0.044  -0.003   0.000   0.008  -0.237  -0.023   0.050   0.086
 -0.043  -0.007  -0.003  -0.007   0.000  -0.048  -0.011  -0.003  -0.011   0.000   0.020  -0.013  -0.023  -0.182  -0.023   0.010
 -0.004  -0.041  -0.004   0.014   0.006  -0.009  -0.044  -0.003   0.015   0.003   0.000   0.008   0.050  -0.023  -0.237  -0.021
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.007872 eV

  energy  without entropy=      -26.969854  energy(sigma->0) =      -26.995200
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.43: real time    1.43
    STRESS:  cpu time    5.27: real time    1.55
    FORCOR:  cpu time    0.53: real time    0.53
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1697.20541 -1697.20541 -1697.20541   -29.03055   -29.03055   -29.03055
  Hartree   921.11647   921.11647   921.11647   -30.32335   -30.32335   -30.32335
  E(xc)    -353.47072  -353.47072  -353.47072     0.07034     0.07034     0.07034
  Local     223.08767   223.08767   223.08767    60.66598    60.66598    60.66598
  n-local   169.56056   172.22922   172.22921    -1.08062    -0.52386    -1.08056
  augment     0.04440     0.04441     0.04443     0.49092     0.49095     0.49094
  Kinetic   469.40515   471.09293   471.09293    -3.19553    -5.48310    -3.19553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.04813     0.04813     0.04813    -2.97971    -2.97971    -2.97971
  in kB       0.43289     0.43289     0.43289   -26.80072   -26.80072   -26.80072
  external pressure =        0.43 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
 -----------------------------------------------------------------------------------------------
   -.359E+02 -.359E+02 -.105E+02   0.347E+02 0.347E+02 0.101E+02   0.124E+01 0.124E+01 0.583E+00   0.105E-01 0.105E-01 -.205E-01
   -.105E+02 -.359E+02 -.359E+02   0.101E+02 0.347E+02 0.347E+02   0.583E+00 0.124E+01 0.124E+01   -.205E-01 0.105E-01 0.105E-01
   -.359E+02 -.105E+02 -.359E+02   0.347E+02 0.101E+02 0.347E+02   0.124E+01 0.583E+00 0.124E+01   0.105E-01 -.205E-01 0.105E-01
   0.851E+02 0.851E+02 0.851E+02   -.847E+02 -.847E+02 -.847E+02   -.461E+00 -.461E+00 -.461E+00   -.241E-01 -.241E-01 -.242E-01
   -.356E+02 -.356E+02 0.663E+02   0.364E+02 0.364E+02 -.676E+02   -.868E+00 -.868E+00 0.127E+01   -.247E-02 -.247E-02 0.427E-02
   0.663E+02 -.356E+02 -.356E+02   -.676E+02 0.364E+02 0.364E+02   0.127E+01 -.868E+00 -.868E+00   0.427E-02 -.246E-02 -.246E-02
   -.356E+02 0.663E+02 -.356E+02   0.364E+02 -.676E+02 0.364E+02   -.868E+00 0.127E+01 -.868E+00   -.246E-02 0.427E-02 -.246E-02
 -----------------------------------------------------------------------------------------------
   -.211E+01 -.211E+01 -.211E+01   0.213E-13 0.142E-13 0.142E-13   0.214E+01 0.214E+01 0.214E+01   -.244E-01 -.244E-01 -.244E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.92970      2.92970     -0.12813         0.039262      0.039262      0.139529
     -0.12813      2.92970      2.92970         0.139529      0.039262      0.039262
      2.92970     -0.12813      2.92970         0.039262      0.139529      0.039262
      1.00381      1.00381      1.00381        -0.093069     -0.093069     -0.093069
      4.41731      4.41731      1.31011        -0.082107     -0.082107      0.039230
      1.31011      4.41731      4.41731         0.039230     -0.082107     -0.082107
      4.41731      1.31011      4.41731        -0.082107      0.039230     -0.082107
 -----------------------------------------------------------------------------------
    total drift:                                0.007011      0.007011      0.006998
 d Force = 0.2216843E-01[ 0.182E-01, 0.261E-01]  d Energy = 0.2277363E-01-0.605E-03
 d Force = 0.3683065E+01[ 0.357E+01, 0.379E+01]  d Ewald  = 0.3685183E+01-0.212E-02


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


    POTLOK:  cpu time    0.73: real time    0.65


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


  FORCES: max atom, RMS     0.161200    0.140766
  FORCE total and by dimension    0.372432    0.139529
 Conjugate gradient step on ions:
 trial-energy change:   -0.022774  1 .order   -0.022168   -0.026104   -0.018233
  (g-gl).g = 0.976E-02      g.g   = 0.125E-01  gl.gl    = 0.386E-01
 g(Force)  = 0.125E-01   g(Stress)= 0.000E+00 ortho     = 0.117E-02
 gamma     =   0.25273
 trial     =   2.03539
 opt step  =   4.39693  (harmonic =   6.75056) maximal distance =0.02887876
 next E    =   -27.019395   (d E  =  -0.03430)


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.66: real time    0.17
     LOOP+:  cpu time   69.60: real time   23.03
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.16: real time    2.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.22: real time    3.67

 eigenvalue-minimisations  :   390
 total energy-change (2. order) : 0.4648582E-01  (-0.2052175E+01)
 number of electron   68.9999021 magnetization    0.0135770
 augmentation part    28.6644949 magnetization   -0.0013546

 Broyden mixing:
  rms(total) = 0.30207E-01    rms(broyden)= 0.30072E-01
  rms(prec ) = 0.49327E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.59824440
  -1/2 Hartree   DENC   =     -2758.94521810
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.83221473
  PAW double counting   =      6043.85049213    -7014.57306736
  entropy T*S    EENTRO =        -0.03272181
  eigenvalues    EBANDS =      -582.99905104
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.96137430 eV

  energy without entropy =      -26.92865250  energy(sigma->0) =      -26.95046703


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




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.14: real time    0.14
     EDDAV:  cpu time   12.51: real time    3.18
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.46: real time    4.03

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.6310892E-01  (-0.6467884E-01)
 number of electron   68.9999020 magnetization    0.0141701
 augmentation part    28.6920632 magnetization   -0.0017591

 Broyden mixing:
  rms(total) = 0.17186E-01    rms(broyden)= 0.17077E-01
  rms(prec ) = 0.29046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  0.6793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.59824440
  -1/2 Hartree   DENC   =     -2758.21382787
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.80502462
  PAW double counting   =      6043.23736480    -7014.02683259
  entropy T*S    EENTRO =        -0.03302649
  eigenvalues    EBANDS =      -583.69916283
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.02448323 eV

  energy without entropy =      -26.99145673  energy(sigma->0) =      -27.01347440


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




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   13.02: real time    3.31
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.97: real time    4.17

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.1313414E-03  (-0.5435645E-03)
 number of electron   68.9999020 magnetization    0.0161728
 augmentation part    28.6903222 magnetization   -0.0004978

 Broyden mixing:
  rms(total) = 0.11891E-01    rms(broyden)= 0.11883E-01
  rms(prec ) = 0.19694E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4093
  1.0575  1.7612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.59824440
  -1/2 Hartree   DENC   =     -2758.63472522
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.81878617
  PAW double counting   =      6044.26242092    -7015.04870602
  entropy T*S    EENTRO =        -0.03296790
  eigenvalues    EBANDS =      -583.29539967
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.02461457 eV

  energy without entropy =      -26.99164666  energy(sigma->0) =      -27.01362527


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




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.31: real time    2.87
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.30: real time    3.72

 eigenvalue-minimisations  :   390
 total energy-change (2. order) : 0.1246467E-03  (-0.1808421E-03)
 number of electron   68.9999020 magnetization    0.0176001
 augmentation part    28.6893573 magnetization   -0.0014336

 Broyden mixing:
  rms(total) = 0.27165E-02    rms(broyden)= 0.27135E-02
  rms(prec ) = 0.45674E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3388
  2.1643  0.9260  0.9260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.59824440
  -1/2 Hartree   DENC   =     -2759.32929427
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.84402231
  PAW double counting   =      6045.69972602    -7016.46402359
  entropy T*S    EENTRO =        -0.03302402
  eigenvalues    EBANDS =      -582.64787351
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.02448992 eV

  energy without entropy =      -26.99146590  energy(sigma->0) =      -27.01348191


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




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    9.08: real time    2.28
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    9.80: real time    2.93

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.1751800E-04  (-0.1486885E-04)
 number of electron   68.9999020 magnetization    0.0176001
 augmentation part    28.6893573 magnetization   -0.0014336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.59824440
  -1/2 Hartree   DENC   =     -2759.33855494
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.84463952
  PAW double counting   =      6045.74489562    -7016.47993175
  entropy T*S    EENTRO =        -0.03314145
  eigenvalues    EBANDS =      -582.66839158
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.02450744 eV

  energy without entropy =      -26.99136599  energy(sigma->0) =      -27.01346029


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9834       2 -29.9834       3 -29.9834       4-107.7857       5 -50.9886
       6 -50.9886       7 -50.9886
 
 
 
 E-fermi :   3.9314     XC(G=0):  -9.4580     alpha+bet : -8.9697
   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     -19.4056      1.00000
      2     -19.3922      1.00000
      3     -19.3922      1.00000
      4     -19.3308      1.00000
      5     -19.3308      1.00000
      6     -11.4366      1.00000
      7     -11.4152      1.00000
      8     -11.4152      1.00000
      9     -11.3731      1.00000
     10     -11.3578      1.00000
     11     -11.3578      1.00000
     12     -11.3427      1.00000
     13     -11.3427      1.00000
     14     -11.3288      1.00000
     15     -11.3125      1.00000
     16     -11.3125      1.00000
     17     -11.3091      1.00000
     18     -11.2966      1.00000
     19     -11.2966      1.00000
     20     -11.2923      1.00000
     21      -8.3559      1.00000
     22      -7.0438      1.00000
     23      -7.0438      1.00000
     24      -6.7742      1.00000
     25      -2.2275      1.00000
     26      -2.2275      1.00000
     27      -1.6581      1.00000
     28       0.1654      1.00000
     29       0.1654      1.00000
     30       0.4918      1.00000
     31       1.4966      1.00000
     32       1.5404      1.00000
     33       2.5117      1.00000
     34       2.5117      1.00000
     35       3.8767      0.72190
     36       3.8767      0.72190
     37       5.9346      0.00000
     38       5.9502      0.00000
     39       5.9502      0.00000
     40       6.8532      0.00000
     41       8.1711      0.00000
     42       8.1711      0.00000
     43       8.5427      0.00000
     44       8.5427      0.00000
     45       9.2888      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4056      1.00000
      2     -19.3924      1.00000
      3     -19.3923      1.00000
      4     -19.3307      1.00000
      5     -19.3306      1.00000
      6     -11.4393      1.00000
      7     -11.4170      1.00000
      8     -11.4120      1.00000
      9     -11.3711      1.00000
     10     -11.3628      1.00000
     11     -11.3569      1.00000
     12     -11.3423      1.00000
     13     -11.3409      1.00000
     14     -11.3251      1.00000
     15     -11.3152      1.00000
     16     -11.3098      1.00000
     17     -11.3092      1.00000
     18     -11.3015      1.00000
     19     -11.3002      1.00000
     20     -11.2857      1.00000
     21      -8.3829      1.00000
     22      -7.1703      1.00000
     23      -7.0342      1.00000
     24      -6.5209      1.00000
     25      -2.7668      1.00000
     26      -2.3454      1.00000
     27      -1.4874      1.00000
     28       0.3521      1.00000
     29       0.4170      1.00000
     30       0.7096      1.00000
     31       1.5830      1.00000
     32       1.8659      1.00000
     33       2.1270      1.00000
     34       2.4498      1.00000
     35       3.9991      0.23085
     36       4.2056     -0.03277
     37       5.3240      0.00000
     38       5.5872      0.00000
     39       5.6593      0.00000
     40       6.7668      0.00000
     41       8.0087      0.00000
     42       8.1764      0.00000
     43       8.5777      0.00000
     44       8.7319      0.00000
     45       9.1600      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4050      1.00000
      2     -19.3915      1.00000
      3     -19.3915      1.00000
      4     -19.3295      1.00000
      5     -19.3295      1.00000
      6     -11.4363      1.00000
      7     -11.4150      1.00000
      8     -11.4150      1.00000
      9     -11.3729      1.00000
     10     -11.3575      1.00000
     11     -11.3575      1.00000
     12     -11.3425      1.00000
     13     -11.3425      1.00000
     14     -11.3286      1.00000
     15     -11.3124      1.00000
     16     -11.3124      1.00000
     17     -11.3089      1.00000
     18     -11.2964      1.00000
     19     -11.2964      1.00000
     20     -11.2922      1.00000
     21      -8.3534      1.00000
     22      -7.0419      1.00000
     23      -7.0419      1.00000
     24      -6.7711      1.00000
     25      -2.2254      1.00000
     26      -2.2254      1.00000
     27      -1.6564      1.00000
     28       0.1675      1.00000
     29       0.1675      1.00000
     30       0.4935      1.00000
     31       1.4981      1.00000
     32       1.5426      1.00000
     33       2.5147      1.00000
     34       2.5147      1.00000
     35       3.8806      0.70747
     36       3.8806      0.70747
     37       5.9356      0.00000
     38       5.9521      0.00000
     39       5.9521      0.00000
     40       6.8548      0.00000
     41       8.1733      0.00000
     42       8.1733      0.00000
     43       8.5453      0.00000
     44       8.5453      0.00000
     45       9.2901      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4050      1.00000
      2     -19.3917      1.00000
      3     -19.3916      1.00000
      4     -19.3294      1.00000
      5     -19.3293      1.00000
      6     -11.4391      1.00000
      7     -11.4168      1.00000
      8     -11.4117      1.00000
      9     -11.3708      1.00000
     10     -11.3626      1.00000
     11     -11.3567      1.00000
     12     -11.3421      1.00000
     13     -11.3407      1.00000
     14     -11.3249      1.00000
     15     -11.3150      1.00000
     16     -11.3096      1.00000
     17     -11.3090      1.00000
     18     -11.3013      1.00000
     19     -11.3000      1.00000
     20     -11.2855      1.00000
     21      -8.3805      1.00000
     22      -7.1678      1.00000
     23      -7.0323      1.00000
     24      -6.5180      1.00000
     25      -2.7655      1.00000
     26      -2.3434      1.00000
     27      -1.4855      1.00000
     28       0.3542      1.00000
     29       0.4191      1.00000
     30       0.7123      1.00000
     31       1.5859      1.00000
     32       1.8675      1.00000
     33       2.1300      1.00000
     34       2.4515      1.00000
     35       4.0038      0.21475
     36       4.2077     -0.03242
     37       5.3255      0.00000
     38       5.5889      0.00000
     39       5.6615      0.00000
     40       6.7687      0.00000
     41       8.0105      0.00000
     42       8.1783      0.00000
     43       8.5797      0.00000
     44       8.7337      0.00000
     45       9.1622      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.189   0.013   0.026   0.013   0.000   9.237  -0.012  -0.024
  0.013 -15.205   0.007  -0.023  -0.012  -0.012   9.252  -0.007
  0.026   0.007 -15.209   0.007   0.000  -0.024  -0.007   9.255
  0.013  -0.023   0.007 -15.205   0.012  -0.012   0.021  -0.007
  0.000  -0.012   0.000   0.012 -15.187   0.000   0.011   0.000
  9.237  -0.012  -0.024  -0.012   0.000  -3.532   0.011   0.022
 -0.012   9.252  -0.007   0.021   0.011   0.011  -3.546   0.006
 -0.024  -0.007   9.255  -0.007   0.000   0.022   0.006  -3.550
 -0.012   0.021  -0.007   9.252  -0.011   0.011  -0.019   0.006
  0.000   0.011   0.000  -0.011   9.236   0.000  -0.010   0.000
  0.002   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   0.002   0.000  -0.001  -0.001   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.002
  0.000  -0.001   0.000   0.002   0.001   0.001   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
-15.189   0.013   0.026   0.013   0.000   9.237  -0.012  -0.024
  0.013 -15.205   0.007  -0.023  -0.012  -0.012   9.252  -0.007
  0.026   0.007 -15.208   0.007   0.000  -0.024  -0.007   9.255
  0.013  -0.023   0.007 -15.205   0.012  -0.012   0.021  -0.007
  0.000  -0.012   0.000   0.012 -15.187   0.000   0.011   0.000
  9.237  -0.012  -0.024  -0.012   0.000  -3.532   0.011   0.022
 -0.012   9.252  -0.007   0.021   0.011   0.011  -3.546   0.006
 -0.024  -0.007   9.255  -0.007   0.000   0.022   0.006  -3.550
 -0.012   0.021  -0.007   9.252  -0.011   0.011  -0.019   0.006
  0.000   0.011   0.000  -0.011   9.236   0.000  -0.010   0.000
  0.002   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   0.002   0.000  -0.001  -0.001   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.002
  0.000  -0.001   0.000   0.002   0.001   0.001   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
  2.045   0.006   0.010   0.006   0.000   0.065   0.008   0.012   0.008   0.000  -0.020   0.026   0.014   0.103   0.014  -0.005
  0.006   2.023   0.001  -0.009  -0.003   0.008   0.036   0.002  -0.011  -0.003   0.009  -0.013  -0.032   0.025   0.082   0.015
  0.010   0.001   2.006   0.001   0.000   0.012   0.002   0.014   0.002   0.000  -0.013   0.018   0.004   0.005   0.004  -0.004
  0.006  -0.009   0.001   2.023   0.003   0.008  -0.011   0.002   0.036   0.003   0.009  -0.013   0.082   0.025  -0.032  -0.042
  0.000  -0.003   0.000   0.003   2.010   0.000  -0.003   0.000   0.003   0.018   0.000   0.000   0.005   0.000  -0.005  -0.006
  0.065   0.008   0.012   0.008   0.000   0.088   0.011   0.013   0.011   0.000  -0.040   0.020   0.022   0.175   0.022  -0.010
  0.008   0.036   0.002  -0.011  -0.003   0.011   0.049   0.002  -0.013  -0.004   0.021  -0.009  -0.051   0.042   0.137   0.016
  0.012   0.002   0.014   0.002   0.000   0.013   0.002   0.023   0.002   0.000  -0.027   0.016   0.008   0.010   0.008  -0.003
  0.008  -0.011   0.002   0.036   0.003   0.011  -0.013   0.002   0.049   0.004   0.021  -0.009   0.137   0.042  -0.051  -0.045
  0.000  -0.003   0.000   0.003   0.018   0.000  -0.004   0.000   0.004   0.025   0.000   0.000   0.011   0.000  -0.011  -0.003
 -0.020   0.009  -0.013   0.009   0.000  -0.040   0.021  -0.027   0.021   0.000   1.510  -0.231  -0.025  -0.008  -0.025  -0.002
  0.026  -0.013   0.018  -0.013   0.000   0.020  -0.009   0.016  -0.009   0.000  -0.231   0.110  -0.026   0.030  -0.026   0.010
  0.014  -0.032   0.004   0.082   0.005   0.022  -0.051   0.008   0.137   0.011  -0.025  -0.026   0.830   0.058  -0.156  -0.238
  0.103   0.025   0.005   0.025   0.000   0.175   0.042   0.010   0.042   0.000  -0.008   0.030   0.058   0.750   0.058  -0.027
  0.014   0.082   0.004  -0.032  -0.005   0.022   0.137   0.008  -0.051  -0.011  -0.025  -0.026  -0.156   0.058   0.830   0.050
 -0.005   0.015  -0.004  -0.042  -0.006  -0.010   0.016  -0.003  -0.045  -0.003  -0.002   0.010  -0.238  -0.027   0.050   0.086
 -0.044  -0.008  -0.003  -0.008   0.000  -0.049  -0.013  -0.003  -0.013   0.000   0.021  -0.014  -0.027  -0.186  -0.027   0.012
 -0.005  -0.042  -0.004   0.015   0.006  -0.010  -0.045  -0.003   0.016   0.003  -0.002   0.010   0.050  -0.027  -0.238  -0.021
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   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   0.001   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   0.001   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   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.024507 eV

  energy  without entropy=      -26.991366  energy(sigma->0) =      -27.013460
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.42: real time    1.42
    STRESS:  cpu time    5.27: real time    1.55
    FORCOR:  cpu time    0.53: real time    0.54
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1698.53450 -1698.53450 -1698.53450   -15.07070   -15.07070   -15.07070
  Hartree   919.74490   919.74490   919.74490   -22.52902   -22.52902   -22.52902
  E(xc)    -353.55257  -353.55257  -353.55256     0.09067     0.09067     0.09067
  Local     225.65334   225.65334   225.65334    39.06425    39.06425    39.06425
  n-local   169.66123   172.35878   172.35877    -0.93711    -0.25626    -0.93758
  augment     0.08060     0.08061     0.08062     0.50842     0.50842     0.50841
  Kinetic   469.80330   471.27679   471.27679    -3.66068    -5.76029    -3.66068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.24272     0.24272     0.24272    -3.00725    -3.00725    -3.00725
  in kB       2.18313     2.18313     2.18313   -27.04838   -27.04838   -27.04838
  external pressure =        2.18 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
 -----------------------------------------------------------------------------------------------
   -.314E+02 -.314E+02 -.154E+02   0.300E+02 0.300E+02 0.150E+02   0.135E+01 0.135E+01 0.503E+00   0.107E-01 0.107E-01 -.219E-01
   -.154E+02 -.314E+02 -.314E+02   0.150E+02 0.300E+02 0.300E+02   0.503E+00 0.135E+01 0.135E+01   -.219E-01 0.107E-01 0.107E-01
   -.314E+02 -.154E+02 -.314E+02   0.300E+02 0.150E+02 0.300E+02   0.135E+01 0.503E+00 0.135E+01   0.107E-01 -.219E-01 0.107E-01
   0.803E+02 0.803E+02 0.803E+02   -.796E+02 -.796E+02 -.796E+02   -.721E+00 -.721E+00 -.721E+00   -.255E-01 -.255E-01 -.255E-01
   -.345E+02 -.345E+02 0.649E+02   0.353E+02 0.353E+02 -.660E+02   -.812E+00 -.812E+00 0.118E+01   -.299E-02 -.299E-02 0.509E-02
   0.649E+02 -.345E+02 -.345E+02   -.660E+02 0.353E+02 0.353E+02   0.118E+01 -.812E+00 -.812E+00   0.510E-02 -.299E-02 -.299E-02
   -.345E+02 0.649E+02 -.345E+02   0.353E+02 -.660E+02 0.353E+02   -.812E+00 0.118E+01 -.812E+00   -.299E-02 0.510E-02 -.299E-02
 -----------------------------------------------------------------------------------------------
   -.199E+01 -.199E+01 -.199E+01   0.711E-14 0.284E-13 -.497E-13   0.203E+01 0.203E+01 0.203E+01   -.268E-01 -.268E-01 -.268E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.93757      2.93757     -0.11481        -0.025000     -0.025000      0.144218
     -0.11481      2.93757      2.93757         0.144218     -0.025000     -0.025000
      2.93757     -0.11481      2.93757        -0.025000      0.144218     -0.025000
      0.97597      0.97597      0.97597        -0.033340     -0.033340     -0.033340
      4.40894      4.40894      1.32562        -0.041190     -0.041190      0.021502
      1.32562      4.40894      4.40894         0.021502     -0.041190     -0.041190
      4.40894      1.32562      4.40894        -0.041190      0.021502     -0.041190
 -----------------------------------------------------------------------------------
    total drift:                                0.011243      0.011243      0.011289
 d Force = 0.1579561E-01[ 0.104E-01, 0.212E-01]  d Energy = 0.1663511E-01-0.840E-03
 d Force = 0.3984296E+01[ 0.382E+01, 0.415E+01]  d Ewald  = 0.3987327E+01-0.303E-02


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


    POTLOK:  cpu time    0.73: real time    0.65


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


  FORCES: max atom, RMS     0.148488    0.107602
  FORCE total and by dimension    0.284688    0.144218


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.82: real time    0.22
     LOOP+:  cpu time   71.21: real time   23.48
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.45: real time    2.88
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.31: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.52: real time    3.75

 eigenvalue-minimisations  :   406
 total energy-change (2. order) : 0.1653727E+00  (-0.8689661E+01)
 number of electron   68.9999974 magnetization    0.0194540
 augmentation part    28.6983927 magnetization   -0.0018351

 Broyden mixing:
  rms(total) = 0.43192E-01    rms(broyden)= 0.42954E-01
  rms(prec ) = 0.71864E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5102.50737952
  -1/2 Hartree   DENC   =     -2751.30329943
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.93325156
  PAW double counting   =      6045.82076229    -7016.53994601
  entropy T*S    EENTRO =        -0.02139758
  eigenvalues    EBANDS =      -583.74533003
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -26.85911718 eV

  energy without entropy =      -26.83771960  energy(sigma->0) =      -26.85198466


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




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.89: real time    3.00
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.83: real time    3.84

 eigenvalue-minimisations  :   416
 total energy-change (2. order) :-0.1594754E+00  (-0.1616355E+00)
 number of electron   68.9999974 magnetization    0.0197716
 augmentation part    28.6935506 magnetization   -0.0019808

 Broyden mixing:
  rms(total) = 0.22138E-01    rms(broyden)= 0.22058E-01
  rms(prec ) = 0.37120E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  0.8101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5102.50737952
  -1/2 Hartree   DENC   =     -2751.04716775
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.92572862
  PAW double counting   =      6045.35249304    -7016.18899586
  entropy T*S    EENTRO =        -0.02215237
  eigenvalues    EBANDS =      -584.03534027
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.01859257 eV

  energy without entropy =      -26.99644020  energy(sigma->0) =      -27.01120845


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




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   13.16: real time    3.35
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   14.10: real time    4.19

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.5677008E-02  (-0.6102127E-02)
 number of electron   68.9999974 magnetization    0.0208381
 augmentation part    28.6923202 magnetization   -0.0014344

 Broyden mixing:
  rms(total) = 0.15564E-01    rms(broyden)= 0.15534E-01
  rms(prec ) = 0.24628E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4052
  1.2203  1.5901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5102.50737952
  -1/2 Hartree   DENC   =     -2751.48648620
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.93782974
  PAW double counting   =      6047.63215723    -7018.44634775
  entropy T*S    EENTRO =        -0.02234128
  eigenvalues    EBANDS =      -583.63592334
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.02426958 eV

  energy without entropy =      -27.00192830  energy(sigma->0) =      -27.01682249


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




----------------------------------------- Iteration   11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.32: real time    2.86
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.30: real time    3.71

 eigenvalue-minimisations  :   384
 total energy-change (2. order) : 0.3180319E-04  (-0.1411533E-03)
 number of electron   68.9999974 magnetization    0.0217892
 augmentation part    28.6928910 magnetization   -0.0018092

 Broyden mixing:
  rms(total) = 0.42234E-02    rms(broyden)= 0.42176E-02
  rms(prec ) = 0.67014E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4640
  2.4446  0.9737  0.9737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5102.50737952
  -1/2 Hartree   DENC   =     -2751.92797843
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.95113880
  PAW double counting   =      6049.94570119    -7020.77447616
  entropy T*S    EENTRO =        -0.02261287
  eigenvalues    EBANDS =      -583.19285233
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.02423778 eV

  energy without entropy =      -27.00162491  energy(sigma->0) =      -27.01670016


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




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.57: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.68: real time    2.69
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.39: real time    3.34

 eigenvalue-minimisations  :   368
 total energy-change (2. order) :-0.6182050E-04  (-0.3090747E-04)
 number of electron   68.9999974 magnetization    0.0217892
 augmentation part    28.6928910 magnetization   -0.0018092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5102.50737952
  -1/2 Hartree   DENC   =     -2752.04798837
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.95425642
  PAW double counting   =      6050.70076793    -7021.49700592
  entropy T*S    EENTRO =        -0.02272233
  eigenvalues    EBANDS =      -583.10844935
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.02429960 eV

  energy without entropy =      -27.00157726  energy(sigma->0) =      -27.01672549


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9812       2 -29.9812       3 -29.9812       4-107.7776       5 -50.9860
       6 -50.9860       7 -50.9860
 
 
 
 E-fermi :   4.0307     XC(G=0):  -9.4482     alpha+bet : -8.9697
   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     -19.3932      1.00000
      2     -19.3791      1.00000
      3     -19.3791      1.00000
      4     -19.3203      1.00000
      5     -19.3203      1.00000
      6     -11.4379      1.00000
      7     -11.4230      1.00000
      8     -11.4230      1.00000
      9     -11.3712      1.00000
     10     -11.3571      1.00000
     11     -11.3571      1.00000
     12     -11.3447      1.00000
     13     -11.3447      1.00000
     14     -11.3239      1.00000
     15     -11.3120      1.00000
     16     -11.3110      1.00000
     17     -11.3110      1.00000
     18     -11.2964      1.00000
     19     -11.2964      1.00000
     20     -11.2945      1.00000
     21      -8.3984      1.00000
     22      -7.1006      1.00000
     23      -7.1006      1.00000
     24      -6.7370      1.00000
     25      -2.2089      1.00000
     26      -2.2089      1.00000
     27      -1.6404      1.00000
     28       0.0624      1.00000
     29       0.0624      1.00000
     30       0.4621      1.00000
     31       1.4883      1.00000
     32       1.4994      1.00000
     33       2.4719      1.00000
     34       2.4719      1.00000
     35       3.9563      0.79210
     36       3.9563      0.79210
     37       6.0136      0.00000
     38       6.0262      0.00000
     39       6.0262      0.00000
     40       7.0174      0.00000
     41       8.2015      0.00000
     42       8.2015      0.00000
     43       8.5475      0.00000
     44       8.5475      0.00000
     45       9.1560      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.3933      1.00000
      2     -19.3794      1.00000
      3     -19.3792      1.00000
      4     -19.3202      1.00000
      5     -19.3201      1.00000
      6     -11.4458      1.00000
      7     -11.4247      1.00000
      8     -11.4149      1.00000
      9     -11.3679      1.00000
     10     -11.3635      1.00000
     11     -11.3567      1.00000
     12     -11.3432      1.00000
     13     -11.3427      1.00000
     14     -11.3215      1.00000
     15     -11.3176      1.00000
     16     -11.3086      1.00000
     17     -11.3062      1.00000
     18     -11.3016      1.00000
     19     -11.3014      1.00000
     20     -11.2869      1.00000
     21      -8.4265      1.00000
     22      -7.2357      1.00000
     23      -7.0902      1.00000
     24      -6.4421      1.00000
     25      -2.8759      1.00000
     26      -2.3565      1.00000
     27      -1.4679      1.00000
     28       0.3244      1.00000
     29       0.3946      1.00000
     30       0.7162      1.00000
     31       1.6823      1.00000
     32       1.8021      1.00000
     33       2.0772      1.00000
     34       2.4256      1.00000
     35       4.1109      0.18910
     36       4.2733     -0.03544
     37       5.2592      0.00000
     38       5.5591      0.00000
     39       5.6037      0.00000
     40       6.8559      0.00000
     41       7.9711      0.00000
     42       8.0894      0.00000
     43       8.6224      0.00000
     44       8.8010      0.00000
     45       9.1831      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.3926      1.00000
      2     -19.3784      1.00000
      3     -19.3784      1.00000
      4     -19.3188      1.00000
      5     -19.3188      1.00000
      6     -11.4375      1.00000
      7     -11.4227      1.00000
      8     -11.4227      1.00000
      9     -11.3709      1.00000
     10     -11.3568      1.00000
     11     -11.3568      1.00000
     12     -11.3445      1.00000
     13     -11.3445      1.00000
     14     -11.3237      1.00000
     15     -11.3118      1.00000
     16     -11.3108      1.00000
     17     -11.3108      1.00000
     18     -11.2962      1.00000
     19     -11.2962      1.00000
     20     -11.2943      1.00000
     21      -8.3954      1.00000
     22      -7.0984      1.00000
     23      -7.0984      1.00000
     24      -6.7329      1.00000
     25      -2.2066      1.00000
     26      -2.2066      1.00000
     27      -1.6384      1.00000
     28       0.0650      1.00000
     29       0.0650      1.00000
     30       0.4644      1.00000
     31       1.4902      1.00000
     32       1.5018      1.00000
     33       2.4755      1.00000
     34       2.4755      1.00000
     35       3.9611      0.77572
     36       3.9611      0.77572
     37       6.0147      0.00000
     38       6.0286      0.00000
     39       6.0286      0.00000
     40       7.0195      0.00000
     41       8.2043      0.00000
     42       8.2043      0.00000
     43       8.5508      0.00000
     44       8.5508      0.00000
     45       9.1579      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.3926      1.00000
      2     -19.3786      1.00000
      3     -19.3785      1.00000
      4     -19.3187      1.00000
      5     -19.3186      1.00000
      6     -11.4455      1.00000
      7     -11.4244      1.00000
      8     -11.4146      1.00000
      9     -11.3676      1.00000
     10     -11.3633      1.00000
     11     -11.3564      1.00000
     12     -11.3430      1.00000
     13     -11.3425      1.00000
     14     -11.3213      1.00000
     15     -11.3174      1.00000
     16     -11.3084      1.00000
     17     -11.3060      1.00000
     18     -11.3014      1.00000
     19     -11.3012      1.00000
     20     -11.2867      1.00000
     21      -8.4236      1.00000
     22      -7.2328      1.00000
     23      -7.0880      1.00000
     24      -6.4385      1.00000
     25      -2.8744      1.00000
     26      -2.3541      1.00000
     27      -1.4655      1.00000
     28       0.3268      1.00000
     29       0.3974      1.00000
     30       0.7194      1.00000
     31       1.6857      1.00000
     32       1.8039      1.00000
     33       2.0809      1.00000
     34       2.4277      1.00000
     35       4.1170      0.16991
     36       4.2759     -0.03546
     37       5.2610      0.00000
     38       5.5613      0.00000
     39       5.6066      0.00000
     40       6.8583      0.00000
     41       7.9733      0.00000
     42       8.0918      0.00000
     43       8.6249      0.00000
     44       8.8031      0.00000
     45       9.1857      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.190   0.014   0.025   0.014   0.000   9.237  -0.013  -0.023
  0.014 -15.201   0.008  -0.022  -0.014  -0.013   9.248  -0.007
  0.025   0.008 -15.203   0.008   0.000  -0.023  -0.007   9.250
  0.014  -0.022   0.008 -15.201   0.014  -0.013   0.020  -0.007
  0.000  -0.014   0.000   0.014 -15.188   0.000   0.013   0.000
  9.237  -0.013  -0.023  -0.013   0.000  -3.532   0.012   0.021
 -0.013   9.248  -0.007   0.020   0.013   0.012  -3.543   0.007
 -0.023  -0.007   9.250  -0.007   0.000   0.021   0.007  -3.546
 -0.013   0.020  -0.007   9.248  -0.013   0.012  -0.019   0.007
  0.000   0.013   0.000  -0.013   9.236   0.000  -0.011   0.000
  0.002  -0.001   0.001  -0.001   0.000  -0.001   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.002   0.000  -0.001  -0.001   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.002
  0.000  -0.001   0.000   0.002   0.001   0.001   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
-15.190   0.014   0.025   0.014   0.000   9.237  -0.013  -0.023
  0.014 -15.201   0.008  -0.022  -0.014  -0.013   9.248  -0.007
  0.025   0.008 -15.203   0.008   0.000  -0.023  -0.007   9.250
  0.014  -0.022   0.008 -15.201   0.014  -0.013   0.020  -0.007
  0.000  -0.014   0.000   0.014 -15.188   0.000   0.013   0.000
  9.237  -0.013  -0.023  -0.013   0.000  -3.532   0.012   0.021
 -0.013   9.248  -0.007   0.020   0.013   0.012  -3.543   0.007
 -0.023  -0.007   9.250  -0.007   0.000   0.021   0.007  -3.546
 -0.013   0.020  -0.007   9.248  -0.013   0.012  -0.019   0.007
  0.000   0.013   0.000  -0.013   9.236   0.000  -0.011   0.000
  0.002  -0.001   0.001  -0.001   0.000  -0.001   0.000  -0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.002   0.000  -0.001  -0.001   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.002
  0.000  -0.001   0.000   0.002   0.001   0.001   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
  2.045   0.008   0.010   0.008   0.000   0.065   0.010   0.011   0.010   0.000  -0.019   0.027   0.020   0.106   0.020  -0.007
  0.008   2.026   0.002  -0.010  -0.004   0.010   0.039   0.002  -0.012  -0.004   0.013  -0.016  -0.036   0.030   0.085   0.015
  0.010   0.002   2.007   0.002   0.000   0.011   0.002   0.015   0.002   0.000  -0.011   0.016   0.003   0.004   0.003  -0.005
  0.008  -0.010   0.002   2.026   0.004   0.010  -0.012   0.002   0.039   0.004   0.013  -0.016   0.085   0.030  -0.036  -0.043
  0.000  -0.004   0.000   0.004   2.011   0.000  -0.004   0.000   0.004   0.018   0.000   0.000   0.004   0.000  -0.004  -0.006
  0.065   0.010   0.011   0.010   0.000   0.087   0.014   0.013   0.014   0.000  -0.037   0.021   0.031   0.179   0.031  -0.013
  0.010   0.039   0.002  -0.012  -0.004   0.014   0.053   0.002  -0.015  -0.004   0.028  -0.012  -0.057   0.049   0.142   0.018
  0.011   0.002   0.015   0.002   0.000   0.013   0.002   0.023   0.002   0.000  -0.022   0.015   0.007   0.009   0.007  -0.002
  0.010  -0.012   0.002   0.039   0.004   0.014  -0.015   0.002   0.053   0.004   0.028  -0.012   0.142   0.049  -0.057  -0.047
  0.000  -0.004   0.000   0.004   0.018   0.000  -0.004   0.000   0.004   0.025   0.000   0.000   0.011   0.000  -0.011  -0.003
 -0.019   0.013  -0.011   0.013   0.000  -0.037   0.028  -0.022   0.028   0.000   1.509  -0.234  -0.023  -0.004  -0.023  -0.005
  0.027  -0.016   0.016  -0.016   0.000   0.021  -0.012   0.015  -0.012   0.000  -0.234   0.114  -0.033   0.037  -0.033   0.013
  0.020  -0.036   0.003   0.085   0.004   0.031  -0.057   0.007   0.142   0.011  -0.023  -0.033   0.830   0.072  -0.156  -0.239
  0.106   0.030   0.004   0.030   0.000   0.179   0.049   0.009   0.049   0.000  -0.004   0.037   0.072   0.776   0.072  -0.033
  0.020   0.085   0.003  -0.036  -0.004   0.031   0.142   0.007  -0.057  -0.011  -0.023  -0.033  -0.156   0.072   0.830   0.050
 -0.007   0.015  -0.005  -0.043  -0.006  -0.013   0.018  -0.002  -0.047  -0.003  -0.005   0.013  -0.239  -0.033   0.050   0.087
 -0.045  -0.010  -0.003  -0.010   0.000  -0.051  -0.016  -0.002  -0.016   0.000   0.023  -0.016  -0.033  -0.195  -0.033   0.015
 -0.007  -0.043  -0.005   0.015   0.006  -0.013  -0.047  -0.002   0.018   0.003  -0.005   0.013   0.050  -0.033  -0.239  -0.021
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   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   0.001   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   0.001   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   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.024300 eV

  energy  without entropy=      -27.001577  energy(sigma->0) =      -27.016725
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.42: real time    1.42
    STRESS:  cpu time    5.25: real time    1.54
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.08: real time    0.08
    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   264.60571   264.60571   264.60571
  Ewald   -1700.83763 -1700.83763 -1700.83763    10.64676    10.64676    10.64676
  Hartree   917.32947   917.32947   917.32947    -8.23748    -8.23748    -8.23748
  E(xc)    -353.71850  -353.71850  -353.71850     0.12668     0.12668     0.12668
  Local     230.04045   230.04045   230.04045    -0.66395    -0.66395    -0.66395
  n-local   169.96745   172.63485   172.63482    -0.63828     0.28577    -0.64000
  augment     0.15294     0.15294     0.15298     0.52735     0.52739     0.52738
  Kinetic   470.61720   471.69067   471.69069    -4.53586    -6.26043    -4.53583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.65100     0.65100     0.65100    -3.04216    -3.04216    -3.04216
  in kB       5.85536     5.85536     5.85536   -27.36243   -27.36243   -27.36243
  external pressure =        5.86 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
 -----------------------------------------------------------------------------------------------
   -.220E+02 -.220E+02 -.243E+02   0.203E+02 0.203E+02 0.242E+02   0.157E+01 0.157E+01 0.276E+00   0.125E-01 0.125E-01 -.639E-01
   -.243E+02 -.220E+02 -.220E+02   0.242E+02 0.203E+02 0.203E+02   0.276E+00 0.157E+01 0.157E+01   -.639E-01 0.124E-01 0.125E-01
   -.220E+02 -.243E+02 -.220E+02   0.203E+02 0.242E+02 0.203E+02   0.157E+01 0.276E+00 0.157E+01   0.124E-01 -.639E-01 0.125E-01
   0.698E+02 0.698E+02 0.698E+02   -.684E+02 -.684E+02 -.684E+02   -.120E+01 -.120E+01 -.120E+01   -.124E+00 -.124E+00 -.124E+00
   -.323E+02 -.323E+02 0.615E+02   0.331E+02 0.331E+02 -.625E+02   -.700E+00 -.700E+00 0.980E+00   -.367E-02 -.367E-02 0.118E-01
   0.615E+02 -.323E+02 -.323E+02   -.625E+02 0.331E+02 0.331E+02   0.980E+00 -.700E+00 -.700E+00   0.118E-01 -.367E-02 -.367E-02
   -.323E+02 0.615E+02 -.323E+02   0.331E+02 -.625E+02 0.331E+02   -.700E+00 0.980E+00 -.700E+00   -.367E-02 0.118E-01 -.367E-02
 -----------------------------------------------------------------------------------------------
   -.161E+01 -.161E+01 -.161E+01   0.426E-13 -.426E-13 0.142E-13   0.180E+01 0.180E+01 0.180E+01   -.159E+00 -.159E+00 -.159E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.95332      2.95332     -0.08816        -0.160314     -0.160314      0.145277
     -0.08816      2.95332      2.95332         0.145277     -0.160314     -0.160314
      2.95332     -0.08816      2.95332        -0.160314      0.145277     -0.160314
      0.92028      0.92028      0.92028         0.098864      0.098864      0.098864
      4.39220      4.39220      1.35664         0.042598      0.042598     -0.008708
      1.35664      4.39220      4.39220        -0.008708      0.042598      0.042598
      4.39220      1.35664      4.39220         0.042598     -0.008708      0.042598
 -----------------------------------------------------------------------------------
    total drift:                                0.036329      0.036329      0.036325
 d Force =-0.2136170E-02[-0.251E-01, 0.209E-01]  d Energy =-0.2078409E-03-0.193E-02
 d Force = 0.6888770E+01[ 0.614E+01, 0.764E+01]  d Ewald  = 0.6909135E+01-0.204E-01


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


    POTLOK:  cpu time    0.73: real time    0.64


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


  FORCES: max atom, RMS     0.269271    0.191966
  FORCE total and by dimension    0.507895    0.160314


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.82: real time    0.22
     LOOP+:  cpu time   72.59: real time   23.78
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.76: real time    2.97
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.82: real time    3.83

 eigenvalue-minimisations  :   422
 total energy-change (2. order) : 0.2230359E-01  (-0.3235001E+01)
 number of electron   68.9999753 magnetization    0.0222226
 augmentation part    28.6817770 magnetization   -0.0019354

 Broyden mixing:
  rms(total) = 0.28012E-01    rms(broyden)= 0.27849E-01
  rms(prec ) = 0.48644E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5097.28794629
  -1/2 Hartree   DENC   =     -2757.95464997
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.90783429
  PAW double counting   =      6050.72615615    -7021.47613463
  entropy T*S    EENTRO =        -0.01991585
  eigenvalues    EBANDS =      -582.40149942
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.00193418 eV

  energy without entropy =      -26.98201833  energy(sigma->0) =      -26.99529557


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




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.10: real time    3.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.31: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.05: real time    3.91

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.4187769E-01  (-0.4302564E-01)
 number of electron   68.9999754 magnetization    0.0213543
 augmentation part    28.6974028 magnetization   -0.0016062

 Broyden mixing:
  rms(total) = 0.13411E-01    rms(broyden)= 0.13358E-01
  rms(prec ) = 0.25063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8221
  0.8221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5097.28794629
  -1/2 Hartree   DENC   =     -2756.99003523
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.86075142
  PAW double counting   =      6047.62259327    -7018.41958406
  entropy T*S    EENTRO =        -0.02003228
  eigenvalues    EBANDS =      -583.31378023
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04381187 eV

  energy without entropy =      -27.02377959  energy(sigma->0) =      -27.03713444


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




----------------------------------------- Iteration   12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.17: real time    3.08
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.12: real time    3.93

 eigenvalue-minimisations  :   438
 total energy-change (2. order) :-0.7272282E-04  (-0.4548166E-03)
 number of electron   68.9999754 magnetization    0.0192644
 augmentation part    28.6963163 magnetization   -0.0026115

 Broyden mixing:
  rms(total) = 0.84485E-02    rms(broyden)= 0.84444E-02
  rms(prec ) = 0.15233E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4334
  1.0276  1.8392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5097.28794629
  -1/2 Hartree   DENC   =     -2757.33280584
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.86946833
  PAW double counting   =      6047.81743082    -7018.59127116
  entropy T*S    EENTRO =        -0.01968488
  eigenvalues    EBANDS =      -583.00329712
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04388459 eV

  energy without entropy =      -27.02419971  energy(sigma->0) =      -27.03732296


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




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.52: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.80: real time    2.72
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.46: real time    3.35

 eigenvalue-minimisations  :   368
 total energy-change (2. order) : 0.6324596E-04  (-0.7655866E-04)
 number of electron   68.9999754 magnetization    0.0192644
 augmentation part    28.6963163 magnetization   -0.0026115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5097.28794629
  -1/2 Hartree   DENC   =     -2757.67051510
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88084019
  PAW double counting   =      6047.22259860    -7018.00181818
  entropy T*S    EENTRO =        -0.01947332
  eigenvalues    EBANDS =      -582.67172879
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04382135 eV

  energy without entropy =      -27.02434802  energy(sigma->0) =      -27.03733024


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9688       2 -29.9688       3 -29.9688       4-107.8145       5 -50.9856
       6 -50.9856       7 -50.9856
 
 
 
 E-fermi :   3.9499     XC(G=0):  -9.4542     alpha+bet : -8.9697
   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     -19.4296      1.00000
      2     -19.4193      1.00000
      3     -19.4193      1.00000
      4     -19.3624      1.00000
      5     -19.3624      1.00000
      6     -11.4176      1.00000
      7     -11.4028      1.00000
      8     -11.4028      1.00000
      9     -11.3554      1.00000
     10     -11.3416      1.00000
     11     -11.3416      1.00000
     12     -11.3297      1.00000
     13     -11.3297      1.00000
     14     -11.3099      1.00000
     15     -11.3004      1.00000
     16     -11.2963      1.00000
     17     -11.2963      1.00000
     18     -11.2829      1.00000
     19     -11.2829      1.00000
     20     -11.2804      1.00000
     21      -8.3849      1.00000
     22      -7.0489      1.00000
     23      -7.0489      1.00000
     24      -6.7727      1.00000
     25      -2.2417      1.00000
     26      -2.2417      1.00000
     27      -1.5267      1.00000
     28       0.1244      1.00000
     29       0.1244      1.00000
     30       0.4533      1.00000
     31       1.4152      1.00000
     32       1.5033      1.00000
     33       2.5181      1.00000
     34       2.5181      1.00000
     35       3.8694      0.81206
     36       3.8694      0.81206
     37       5.9835      0.00000
     38       5.9835      0.00000
     39       6.0684      0.00000
     40       7.0691      0.00000
     41       8.1511      0.00000
     42       8.1511      0.00000
     43       8.5351      0.00000
     44       8.5351      0.00000
     45       9.2082      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4296      1.00000
      2     -19.4195      1.00000
      3     -19.4194      1.00000
      4     -19.3623      1.00000
      5     -19.3622      1.00000
      6     -11.4257      1.00000
      7     -11.4040      1.00000
      8     -11.3931      1.00000
      9     -11.3556      1.00000
     10     -11.3468      1.00000
     11     -11.3414      1.00000
     12     -11.3285      1.00000
     13     -11.3274      1.00000
     14     -11.3066      1.00000
     15     -11.3056      1.00000
     16     -11.2947      1.00000
     17     -11.2929      1.00000
     18     -11.2884      1.00000
     19     -11.2865      1.00000
     20     -11.2727      1.00000
     21      -8.4074      1.00000
     22      -7.2056      1.00000
     23      -7.0387      1.00000
     24      -6.4771      1.00000
     25      -2.7785      1.00000
     26      -2.3782      1.00000
     27      -1.4841      1.00000
     28       0.3562      1.00000
     29       0.4263      1.00000
     30       0.6994      1.00000
     31       1.6447      1.00000
     32       1.8433      1.00000
     33       2.0965      1.00000
     34       2.4524      1.00000
     35       4.0355      0.17207
     36       4.2090     -0.03476
     37       5.3086      0.00000
     38       5.4969      0.00000
     39       5.6759      0.00000
     40       6.7798      0.00000
     41       8.0637      0.00000
     42       8.1551      0.00000
     43       8.5940      0.00000
     44       8.7399      0.00000
     45       9.1899      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4291      1.00000
      2     -19.4188      1.00000
      3     -19.4188      1.00000
      4     -19.3613      1.00000
      5     -19.3613      1.00000
      6     -11.4173      1.00000
      7     -11.4026      1.00000
      8     -11.4026      1.00000
      9     -11.3552      1.00000
     10     -11.3414      1.00000
     11     -11.3414      1.00000
     12     -11.3295      1.00000
     13     -11.3295      1.00000
     14     -11.3097      1.00000
     15     -11.3002      1.00000
     16     -11.2961      1.00000
     17     -11.2961      1.00000
     18     -11.2828      1.00000
     19     -11.2828      1.00000
     20     -11.2802      1.00000
     21      -8.3822      1.00000
     22      -7.0469      1.00000
     23      -7.0469      1.00000
     24      -6.7693      1.00000
     25      -2.2396      1.00000
     26      -2.2396      1.00000
     27      -1.5248      1.00000
     28       0.1267      1.00000
     29       0.1267      1.00000
     30       0.4553      1.00000
     31       1.4169      1.00000
     32       1.5055      1.00000
     33       2.5214      1.00000
     34       2.5214      1.00000
     35       3.8735      0.79884
     36       3.8735      0.79884
     37       5.9857      0.00000
     38       5.9857      0.00000
     39       6.0695      0.00000
     40       7.0710      0.00000
     41       8.1537      0.00000
     42       8.1537      0.00000
     43       8.5379      0.00000
     44       8.5379      0.00000
     45       9.2098      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4291      1.00000
      2     -19.4190      1.00000
      3     -19.4188      1.00000
      4     -19.3612      1.00000
      5     -19.3611      1.00000
      6     -11.4254      1.00000
      7     -11.4038      1.00000
      8     -11.3929      1.00000
      9     -11.3553      1.00000
     10     -11.3466      1.00000
     11     -11.3411      1.00000
     12     -11.3284      1.00000
     13     -11.3273      1.00000
     14     -11.3065      1.00000
     15     -11.3054      1.00000
     16     -11.2945      1.00000
     17     -11.2927      1.00000
     18     -11.2882      1.00000
     19     -11.2864      1.00000
     20     -11.2725      1.00000
     21      -8.4047      1.00000
     22      -7.2031      1.00000
     23      -7.0367      1.00000
     24      -6.4740      1.00000
     25      -2.7771      1.00000
     26      -2.3760      1.00000
     27      -1.4819      1.00000
     28       0.3584      1.00000
     29       0.4288      1.00000
     30       0.7022      1.00000
     31       1.6478      1.00000
     32       1.8449      1.00000
     33       2.0999      1.00000
     34       2.4541      1.00000
     35       4.0406      0.15661
     36       4.2114     -0.03452
     37       5.3104      0.00000
     38       5.4988      0.00000
     39       5.6783      0.00000
     40       6.7821      0.00000
     41       8.0657      0.00000
     42       8.1572      0.00000
     43       8.5963      0.00000
     44       8.7418      0.00000
     45       9.1922      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.178   0.013   0.024   0.013   0.000   9.227  -0.012  -0.022
  0.013 -15.191   0.007  -0.021  -0.012  -0.012   9.238  -0.006
  0.024   0.007 -15.193   0.007   0.000  -0.022  -0.006   9.241
  0.013  -0.021   0.007 -15.191   0.012  -0.012   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.177   0.000   0.011   0.000
  9.227  -0.012  -0.022  -0.012   0.000  -3.523   0.011   0.020
 -0.012   9.238  -0.006   0.019   0.011   0.011  -3.534   0.006
 -0.022  -0.006   9.241  -0.006   0.000   0.020   0.006  -3.537
 -0.012   0.019  -0.006   9.238  -0.011   0.011  -0.018   0.006
  0.000   0.011   0.000  -0.011   9.226   0.000  -0.010   0.000
  0.002  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   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
-15.178   0.013   0.024   0.013   0.000   9.226  -0.012  -0.022
  0.013 -15.191   0.007  -0.021  -0.012  -0.012   9.238  -0.006
  0.024   0.007 -15.193   0.007   0.000  -0.022  -0.006   9.241
  0.013  -0.021   0.007 -15.191   0.012  -0.012   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.177   0.000   0.011   0.000
  9.226  -0.012  -0.022  -0.012   0.000  -3.522   0.011   0.020
 -0.012   9.238  -0.006   0.019   0.011   0.011  -3.534   0.006
 -0.022  -0.006   9.241  -0.006   0.000   0.020   0.006  -3.537
 -0.012   0.019  -0.006   9.238  -0.011   0.011  -0.018   0.006
  0.000   0.011   0.000  -0.011   9.226   0.000  -0.010   0.000
  0.002  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   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
  2.044   0.006   0.008   0.006   0.000   0.064   0.009   0.009   0.009   0.000  -0.015   0.025   0.014   0.106   0.014  -0.005
  0.006   2.024   0.001  -0.010  -0.003   0.009   0.037   0.001  -0.012  -0.003   0.010  -0.014  -0.035   0.027   0.083   0.016
  0.008   0.001   2.005   0.001   0.000   0.009   0.001   0.014   0.001   0.000  -0.012   0.016   0.002   0.002   0.002  -0.004
  0.006  -0.010   0.001   2.024   0.003   0.009  -0.012   0.001   0.037   0.003   0.010  -0.014   0.083   0.027  -0.035  -0.042
  0.000  -0.003   0.000   0.003   2.010   0.000  -0.003   0.000   0.003   0.018   0.000   0.000   0.002   0.000  -0.002  -0.005
  0.064   0.009   0.009   0.009   0.000   0.087   0.012   0.010   0.012   0.000  -0.031   0.020   0.023   0.180   0.023  -0.010
  0.009   0.037   0.001  -0.012  -0.003   0.012   0.051   0.001  -0.015  -0.003   0.023  -0.010  -0.056   0.045   0.139   0.017
  0.009   0.001   0.014   0.001   0.000   0.010   0.001   0.022   0.001   0.000  -0.024   0.015   0.005   0.004   0.005  -0.002
  0.009  -0.012   0.001   0.037   0.003   0.012  -0.015   0.001   0.051   0.003   0.023  -0.010   0.139   0.045  -0.056  -0.046
  0.000  -0.003   0.000   0.003   0.018   0.000  -0.003   0.000   0.003   0.024   0.000   0.000   0.006   0.000  -0.006  -0.002
 -0.015   0.010  -0.012   0.010   0.000  -0.031   0.023  -0.024   0.023   0.000   1.510  -0.230  -0.025  -0.004  -0.025  -0.004
  0.025  -0.014   0.016  -0.014   0.000   0.020  -0.010   0.015  -0.010   0.000  -0.230   0.110  -0.029   0.036  -0.029   0.011
  0.014  -0.035   0.002   0.083   0.002   0.023  -0.056   0.005   0.139   0.006  -0.025  -0.029   0.824   0.057  -0.147  -0.236
  0.106   0.027   0.002   0.027   0.000   0.180   0.045   0.004   0.045   0.000  -0.004   0.036   0.057   0.766   0.057  -0.028
  0.014   0.083   0.002  -0.035  -0.002   0.023   0.139   0.005  -0.056  -0.006  -0.025  -0.029  -0.147   0.057   0.824   0.047
 -0.005   0.016  -0.004  -0.042  -0.005  -0.010   0.017  -0.002  -0.046  -0.002  -0.004   0.011  -0.236  -0.028   0.047   0.085
 -0.045  -0.008  -0.001  -0.008   0.000  -0.050  -0.014  -0.001  -0.014   0.000   0.024  -0.016  -0.028  -0.191  -0.028   0.012
 -0.005  -0.042  -0.004   0.016   0.005  -0.010  -0.046  -0.002   0.017   0.002  -0.004   0.011   0.047  -0.028  -0.236  -0.020
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   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   0.001   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   0.001   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   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.043821 eV

  energy  without entropy=      -27.024348  energy(sigma->0) =      -27.037330
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.43: real time    1.43
    STRESS:  cpu time    5.29: real time    1.56
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   264.60571   264.60571   264.60571
  Ewald   -1699.09770 -1699.09770 -1699.09770     8.31629     8.31629     8.31629
  Hartree   919.18445   919.18445   919.18445    -7.74365    -7.74365    -7.74365
  E(xc)    -353.59947  -353.59947  -353.59947     0.11938     0.11938     0.11938
  Local     226.68954   226.68954   226.68954     1.09241     1.09241     1.09241
  n-local   169.56318   172.17314   172.17334    -0.81348     0.13182    -0.81425
  augment     0.14286     0.14287     0.14291     0.50529     0.50529     0.50529
  Kinetic   470.18816   471.26353   471.26346    -4.44249    -5.79647    -4.44251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.13367     0.13367     0.13367    -3.10273    -3.10273    -3.10273
  in kB       1.20230     1.20230     1.20230   -27.90724   -27.90724   -27.90724
  external pressure =        1.20 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
 -----------------------------------------------------------------------------------------------
   -.360E+02 -.360E+02 -.107E+02   0.348E+02 0.348E+02 0.102E+02   0.124E+01 0.124E+01 0.527E+00   -.576E-01 -.576E-01 0.497E-01
   -.107E+02 -.360E+02 -.360E+02   0.102E+02 0.348E+02 0.348E+02   0.527E+00 0.124E+01 0.124E+01   0.497E-01 -.576E-01 -.576E-01
   -.360E+02 -.107E+02 -.360E+02   0.348E+02 0.102E+02 0.348E+02   0.124E+01 0.527E+00 0.124E+01   -.576E-01 0.497E-01 -.576E-01
   0.836E+02 0.836E+02 0.836E+02   -.827E+02 -.827E+02 -.827E+02   -.900E+00 -.900E+00 -.900E+00   0.118E-01 0.118E-01 0.118E-01
   -.318E+02 -.318E+02 0.609E+02   0.325E+02 0.325E+02 -.619E+02   -.677E+00 -.677E+00 0.989E+00   0.360E-05 0.360E-05 0.647E-02
   0.609E+02 -.318E+02 -.318E+02   -.619E+02 0.325E+02 0.325E+02   0.989E+00 -.677E+00 -.677E+00   0.648E-02 0.818E-05 0.827E-05
   -.318E+02 0.609E+02 -.318E+02   0.325E+02 -.619E+02 0.325E+02   -.677E+00 0.989E+00 -.677E+00   0.818E-05 0.648E-02 0.827E-05
 -----------------------------------------------------------------------------------------------
   -.171E+01 -.171E+01 -.171E+01   -.426E-13 0.426E-13 -.711E-14   0.175E+01 0.175E+01 0.175E+01   -.471E-01 -.471E-01 -.471E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.92662      2.92662     -0.06397         0.026596      0.026596      0.023256
     -0.06397      2.92662      2.92662         0.023256      0.026596      0.026596
      2.92662     -0.06397      2.92662         0.026596      0.023256      0.026596
      0.93675      0.93675      0.93675         0.006974      0.006974      0.006974
      4.39929      4.39929      1.35519        -0.048843     -0.048843      0.014263
      1.35519      4.39929      4.39929         0.014263     -0.048843     -0.048843
      4.39929      1.35519      4.39929        -0.048843      0.014263     -0.048843
 -----------------------------------------------------------------------------------
    total drift:                               -0.011475     -0.011475     -0.011471
 d Force = 0.1929662E-01[-0.437E-02, 0.430E-01]  d Energy = 0.1952175E-01-0.225E-03
 d Force =-0.5230726E+01[-0.727E+01,-0.319E+01]  d Ewald  =-0.5219433E+01-0.113E-01


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


    POTLOK:  cpu time    0.71: real time    0.65


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


  FORCES: max atom, RMS     0.070531    0.054690
  FORCE total and by dimension    0.144695    0.048843
 Steepest descent step on ions:
 trial-energy change:   -0.019522  1 .order   -0.019297   -0.042963    0.004369
  (g-gl).g = 0.175E-01      g.g   = 0.124E-01  gl.gl    = 0.125E-01
 g(Force)  = 0.124E-01   g(Stress)= 0.000E+00 ortho     =-0.532E-02
 gamma     =   0.00000
 trial     =   3.45232
 opt step  =   3.13363  (harmonic =   3.13363) maximal distance =0.02196219
 next E    =   -27.043798   (d E  =  -0.01950)


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.70: real time    0.18
     LOOP+:  cpu time   59.79: real time   19.96
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   11.55: real time    2.91
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   12.62: real time    3.78

 eigenvalue-minimisations  :   412
 total energy-change (2. order) : 0.2157331E-03  (-0.2707677E-01)
 number of electron   68.9999728 magnetization    0.0163487
 augmentation part    28.6936235 magnetization   -0.0013972

 Broyden mixing:
  rms(total) = 0.20450E-02    rms(broyden)= 0.20259E-02
  rms(prec ) = 0.35733E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5097.94168589
  -1/2 Hartree   DENC   =     -2756.96329344
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88405756
  PAW double counting   =      6046.73769393    -7017.45192517
  entropy T*S    EENTRO =        -0.01966553
  eigenvalues    EBANDS =      -582.79307186
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04366886 eV

  energy without entropy =      -27.02400333  energy(sigma->0) =      -27.03711368


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




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.05: real time    3.05
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.00: real time    3.89

 eigenvalue-minimisations  :   432
 total energy-change (2. order) :-0.2657801E-03  (-0.2704647E-03)
 number of electron   68.9999728 magnetization    0.0156467
 augmentation part    28.6950098 magnetization   -0.0012613

 Broyden mixing:
  rms(total) = 0.11347E-02    rms(broyden)= 0.11305E-02
  rms(prec ) = 0.21366E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8383
  0.8383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5097.94168589
  -1/2 Hartree   DENC   =     -2756.92269389
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88318572
  PAW double counting   =      6046.78431388    -7017.47486510
  entropy T*S    EENTRO =        -0.01968986
  eigenvalues    EBANDS =      -582.85672105
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04393464 eV

  energy without entropy =      -27.02424478  energy(sigma->0) =      -27.03737135


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




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time    6.91: real time    1.74
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    7.54: real time    2.37

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.3520181E-06  (-0.2748554E-05)
 number of electron   68.9999728 magnetization    0.0156467
 augmentation part    28.6950098 magnetization   -0.0012613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5097.94168589
  -1/2 Hartree   DENC   =     -2756.94499328
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88419599
  PAW double counting   =      6046.89911698    -7017.60782480
  entropy T*S    EENTRO =        -0.01971608
  eigenvalues    EBANDS =      -582.81724875
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04393429 eV

  energy without entropy =      -27.02421821  energy(sigma->0) =      -27.03736226


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9713       2 -29.9713       3 -29.9713       4-107.8161       5 -50.9853
       6 -50.9853       7 -50.9853
 
 
 
 E-fermi :   3.9565     XC(G=0):  -9.4538     alpha+bet : -8.9697
   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     -19.4306      1.00000
      2     -19.4199      1.00000
      3     -19.4199      1.00000
      4     -19.3635      1.00000
      5     -19.3635      1.00000
      6     -11.4207      1.00000
      7     -11.4066      1.00000
      8     -11.4066      1.00000
      9     -11.3582      1.00000
     10     -11.3439      1.00000
     11     -11.3439      1.00000
     12     -11.3328      1.00000
     13     -11.3328      1.00000
     14     -11.3133      1.00000
     15     -11.3037      1.00000
     16     -11.2996      1.00000
     17     -11.2996      1.00000
     18     -11.2864      1.00000
     19     -11.2864      1.00000
     20     -11.2834      1.00000
     21      -8.3862      1.00000
     22      -7.0533      1.00000
     23      -7.0533      1.00000
     24      -6.7710      1.00000
     25      -2.2385      1.00000
     26      -2.2385      1.00000
     27      -1.5357      1.00000
     28       0.1187      1.00000
     29       0.1187      1.00000
     30       0.4537      1.00000
     31       1.4206      1.00000
     32       1.5030      1.00000
     33       2.5143      1.00000
     34       2.5143      1.00000
     35       3.8768      0.80926
     36       3.8768      0.80926
     37       5.9875      0.00000
     38       5.9875      0.00000
     39       6.0652      0.00000
     40       7.0641      0.00000
     41       8.1563      0.00000
     42       8.1563      0.00000
     43       8.5360      0.00000
     44       8.5360      0.00000
     45       9.2030      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4306      1.00000
      2     -19.4202      1.00000
      3     -19.4200      1.00000
      4     -19.3634      1.00000
      5     -19.3633      1.00000
      6     -11.4295      1.00000
      7     -11.4079      1.00000
      8     -11.3962      1.00000
      9     -11.3576      1.00000
     10     -11.3500      1.00000
     11     -11.3437      1.00000
     12     -11.3313      1.00000
     13     -11.3305      1.00000
     14     -11.3102      1.00000
     15     -11.3089      1.00000
     16     -11.2978      1.00000
     17     -11.2963      1.00000
     18     -11.2915      1.00000
     19     -11.2899      1.00000
     20     -11.2761      1.00000
     21      -8.4092      1.00000
     22      -7.2089      1.00000
     23      -7.0431      1.00000
     24      -6.4746      1.00000
     25      -2.7869      1.00000
     26      -2.3762      1.00000
     27      -1.4825      1.00000
     28       0.3539      1.00000
     29       0.4233      1.00000
     30       0.7010      1.00000
     31       1.6491      1.00000
     32       1.8393      1.00000
     33       2.0948      1.00000
     34       2.4491      1.00000
     35       4.0421      0.17186
     36       4.2146     -0.03485
     37       5.3050      0.00000
     38       5.5021      0.00000
     39       5.6682      0.00000
     40       6.7868      0.00000
     41       8.0552      0.00000
     42       8.1497      0.00000
     43       8.5965      0.00000
     44       8.7460      0.00000
     45       9.1888      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4301      1.00000
      2     -19.4194      1.00000
      3     -19.4194      1.00000
      4     -19.3625      1.00000
      5     -19.3625      1.00000
      6     -11.4205      1.00000
      7     -11.4064      1.00000
      8     -11.4064      1.00000
      9     -11.3580      1.00000
     10     -11.3437      1.00000
     11     -11.3437      1.00000
     12     -11.3326      1.00000
     13     -11.3326      1.00000
     14     -11.3131      1.00000
     15     -11.3035      1.00000
     16     -11.2994      1.00000
     17     -11.2994      1.00000
     18     -11.2863      1.00000
     19     -11.2863      1.00000
     20     -11.2833      1.00000
     21      -8.3841      1.00000
     22      -7.0516      1.00000
     23      -7.0516      1.00000
     24      -6.7683      1.00000
     25      -2.2368      1.00000
     26      -2.2368      1.00000
     27      -1.5341      1.00000
     28       0.1205      1.00000
     29       0.1205      1.00000
     30       0.4554      1.00000
     31       1.4219      1.00000
     32       1.5048      1.00000
     33       2.5169      1.00000
     34       2.5169      1.00000
     35       3.8801      0.79843
     36       3.8801      0.79843
     37       5.9893      0.00000
     38       5.9893      0.00000
     39       6.0661      0.00000
     40       7.0656      0.00000
     41       8.1584      0.00000
     42       8.1584      0.00000
     43       8.5383      0.00000
     44       8.5383      0.00000
     45       9.2043      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4301      1.00000
      2     -19.4196      1.00000
      3     -19.4194      1.00000
      4     -19.3624      1.00000
      5     -19.3623      1.00000
      6     -11.4293      1.00000
      7     -11.4077      1.00000
      8     -11.3960      1.00000
      9     -11.3574      1.00000
     10     -11.3498      1.00000
     11     -11.3435      1.00000
     12     -11.3311      1.00000
     13     -11.3303      1.00000
     14     -11.3101      1.00000
     15     -11.3087      1.00000
     16     -11.2976      1.00000
     17     -11.2961      1.00000
     18     -11.2914      1.00000
     19     -11.2898      1.00000
     20     -11.2760      1.00000
     21      -8.4071      1.00000
     22      -7.2068      1.00000
     23      -7.0414      1.00000
     24      -6.4722      1.00000
     25      -2.7857      1.00000
     26      -2.3744      1.00000
     27      -1.4807      1.00000
     28       0.3557      1.00000
     29       0.4254      1.00000
     30       0.7033      1.00000
     31       1.6516      1.00000
     32       1.8407      1.00000
     33       2.0975      1.00000
     34       2.4506      1.00000
     35       4.0463      0.15920
     36       4.2165     -0.03467
     37       5.3064      0.00000
     38       5.5037      0.00000
     39       5.6701      0.00000
     40       6.7886      0.00000
     41       8.0568      0.00000
     42       8.1514      0.00000
     43       8.5983      0.00000
     44       8.7476      0.00000
     45       9.1907      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.181   0.012   0.024   0.012   0.000   9.229  -0.011  -0.022
  0.012 -15.194   0.007  -0.021  -0.012  -0.011   9.241  -0.006
  0.024   0.007 -15.196   0.007   0.000  -0.022  -0.006   9.244
  0.012  -0.021   0.007 -15.194   0.012  -0.011   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.179   0.000   0.011   0.000
  9.229  -0.011  -0.022  -0.011   0.000  -3.525   0.010   0.020
 -0.011   9.241  -0.006   0.019   0.011   0.010  -3.536   0.006
 -0.022  -0.006   9.244  -0.006   0.000   0.020   0.006  -3.539
 -0.011   0.019  -0.006   9.241  -0.011   0.010  -0.018   0.006
  0.000   0.011   0.000  -0.011   9.228   0.000  -0.010   0.000
  0.002  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   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
-15.181   0.012   0.024   0.012   0.000   9.229  -0.011  -0.022
  0.012 -15.194   0.007  -0.021  -0.012  -0.011   9.241  -0.006
  0.024   0.007 -15.196   0.007   0.000  -0.022  -0.006   9.244
  0.012  -0.021   0.007 -15.194   0.012  -0.011   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.179   0.000   0.011   0.000
  9.229  -0.011  -0.022  -0.011   0.000  -3.525   0.010   0.020
 -0.011   9.241  -0.006   0.019   0.011   0.010  -3.536   0.006
 -0.022  -0.006   9.244  -0.006   0.000   0.020   0.006  -3.539
 -0.011   0.019  -0.006   9.241  -0.011   0.010  -0.018   0.006
  0.000   0.011   0.000  -0.011   9.228   0.000  -0.010   0.000
  0.002  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   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
  2.044   0.007   0.008   0.007   0.000   0.064   0.009   0.009   0.009   0.000  -0.016   0.025   0.015   0.106   0.015  -0.006
  0.007   2.024   0.001  -0.010  -0.003   0.009   0.037   0.001  -0.012  -0.003   0.011  -0.014  -0.035   0.027   0.083   0.016
  0.008   0.001   2.006   0.001   0.000   0.009   0.001   0.014   0.001   0.000  -0.012   0.016   0.002   0.002   0.002  -0.004
  0.007  -0.010   0.001   2.024   0.003   0.009  -0.012   0.001   0.037   0.003   0.011  -0.014   0.083   0.027  -0.035  -0.042
  0.000  -0.003   0.000   0.003   2.010   0.000  -0.003   0.000   0.003   0.018   0.000   0.000   0.002   0.000  -0.002  -0.005
  0.064   0.009   0.009   0.009   0.000   0.087   0.012   0.011   0.012   0.000  -0.032   0.020   0.024   0.180   0.024  -0.011
  0.009   0.037   0.001  -0.012  -0.003   0.012   0.051   0.001  -0.015  -0.003   0.023  -0.010  -0.056   0.046   0.139   0.017
  0.009   0.001   0.014   0.001   0.000   0.011   0.001   0.022   0.001   0.000  -0.024   0.015   0.005   0.004   0.005  -0.002
  0.009  -0.012   0.001   0.037   0.003   0.012  -0.015   0.001   0.051   0.003   0.023  -0.010   0.139   0.046  -0.056  -0.046
  0.000  -0.003   0.000   0.003   0.018   0.000  -0.003   0.000   0.003   0.024   0.000   0.000   0.007   0.000  -0.007  -0.002
 -0.016   0.011  -0.012   0.011   0.000  -0.032   0.023  -0.024   0.023   0.000   1.510  -0.231  -0.025  -0.004  -0.025  -0.004
  0.025  -0.014   0.016  -0.014   0.000   0.020  -0.010   0.015  -0.010   0.000  -0.231   0.111  -0.029   0.036  -0.029   0.011
  0.015  -0.035   0.002   0.083   0.002   0.024  -0.056   0.005   0.139   0.007  -0.025  -0.029   0.824   0.059  -0.148  -0.237
  0.106   0.027   0.002   0.027   0.000   0.180   0.046   0.004   0.046   0.000  -0.004   0.036   0.059   0.767   0.059  -0.028
  0.015   0.083   0.002  -0.035  -0.002   0.024   0.139   0.005  -0.056  -0.007  -0.025  -0.029  -0.148   0.059   0.824   0.047
 -0.006   0.016  -0.004  -0.042  -0.005  -0.011   0.017  -0.002  -0.046  -0.002  -0.004   0.011  -0.237  -0.028   0.047   0.085
 -0.045  -0.009  -0.001  -0.009   0.000  -0.050  -0.014  -0.001  -0.014   0.000   0.024  -0.016  -0.028  -0.191  -0.028   0.013
 -0.006  -0.042  -0.004   0.016   0.005  -0.011  -0.046  -0.002   0.017   0.002  -0.004   0.011   0.047  -0.028  -0.237  -0.020
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   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   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.043934 eV

  energy  without entropy=      -27.024218  energy(sigma->0) =      -27.037362
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.41: real time    1.41
    STRESS:  cpu time    5.25: real time    1.54
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   264.60571   264.60571   264.60571
  Ewald   -1699.31561 -1699.31561 -1699.31561     8.59339     8.59339     8.59339
  Hartree   918.98967   918.98967   918.98967    -7.73728    -7.73728    -7.73728
  E(xc)    -353.60759  -353.60759  -353.60759     0.11969     0.11969     0.11969
  Local     227.09522   227.09522   227.09522     0.81157     0.81157     0.81157
  n-local   169.86615   172.48238   172.48238    -0.80368     0.13835    -0.80462
  augment     0.13750     0.13751     0.13756     0.50248     0.50245     0.50250
  Kinetic   470.22620   471.30018   471.30017    -4.45149    -5.83517    -4.45149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.45740     0.45740     0.45740    -3.11284    -3.11284    -3.11284
  in kB       4.11403     4.11403     4.11403   -27.99816   -27.99816   -27.99816
  external pressure =        4.11 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
 -----------------------------------------------------------------------------------------------
   -.347E+02 -.347E+02 -.119E+02   0.334E+02 0.334E+02 0.115E+02   0.125E+01 0.125E+01 0.527E+00   0.202E-01 0.202E-01 -.140E-01
   -.119E+02 -.347E+02 -.347E+02   0.115E+02 0.334E+02 0.334E+02   0.527E+00 0.125E+01 0.125E+01   -.140E-01 0.202E-01 0.202E-01
   -.347E+02 -.119E+02 -.347E+02   0.334E+02 0.115E+02 0.334E+02   0.125E+01 0.527E+00 0.125E+01   0.202E-01 -.140E-01 0.202E-01
   0.823E+02 0.823E+02 0.823E+02   -.814E+02 -.814E+02 -.814E+02   -.901E+00 -.901E+00 -.901E+00   0.281E-01 0.281E-01 0.281E-01
   -.319E+02 -.319E+02 0.610E+02   0.325E+02 0.325E+02 -.620E+02   -.673E+00 -.673E+00 0.980E+00   0.663E-03 0.663E-03 -.184E-02
   0.610E+02 -.319E+02 -.319E+02   -.620E+02 0.325E+02 0.325E+02   0.980E+00 -.673E+00 -.673E+00   -.184E-02 0.668E-03 0.668E-03
   -.319E+02 0.610E+02 -.319E+02   0.325E+02 -.620E+02 0.325E+02   -.673E+00 0.980E+00 -.673E+00   0.668E-03 -.184E-02 0.668E-03
 -----------------------------------------------------------------------------------------------
   -.181E+01 -.181E+01 -.181E+01   0.213E-13 -.213E-13 0.213E-13   0.176E+01 0.176E+01 0.176E+01   0.541E-01 0.541E-01 0.541E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.92909      2.92909     -0.06620         0.002409      0.002409      0.037882
     -0.06620      2.92909      2.92909         0.037882      0.002409      0.002409
      2.92909     -0.06620      2.92909         0.002409      0.037882      0.002409
      0.93523      0.93523      0.93523         0.034304      0.034304      0.034304
      4.39864      4.39864      1.35532        -0.043434     -0.043434      0.009865
      1.35532      4.39864      4.39864         0.009865     -0.043434     -0.043434
      4.39864      1.35532      4.39864        -0.043434      0.009865     -0.043434
 -----------------------------------------------------------------------------------
    total drift:                                0.007952      0.007952      0.007955
 d Force = 0.1016702E-03[-0.200E-03, 0.403E-03]  d Energy = 0.1129409E-03-0.113E-04
 d Force = 0.6537492E+00[ 0.636E+00, 0.671E+00]  d Ewald  = 0.6537396E+00 0.958E-05


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


    POTLOK:  cpu time    0.67: real time    0.64


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


  FORCES: max atom, RMS     0.062213    0.052755
  FORCE total and by dimension    0.139576    0.043434


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.69: real time    0.18
     LOOP+:  cpu time   42.40: real time   14.93
   RESPFUN:  cpu time    0.01: real time    0.00


----------------------------------------- Iteration   14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.93: real time    2.74
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   11.99: real time    3.61

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.2033821E-02  (-0.1489351E+00)
 number of electron   68.9999734 magnetization    0.0131393
 augmentation part    28.6926812 magnetization   -0.0010615

 Broyden mixing:
  rms(total) = 0.92142E-02    rms(broyden)= 0.91898E-02
  rms(prec ) = 0.15776E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5094.93130527
  -1/2 Hartree   DENC   =     -2759.73740757
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.89698058
  PAW double counting   =      6047.04143916    -7017.75512555
  entropy T*S    EENTRO =        -0.01700456
  eigenvalues    EBANDS =      -583.04369915
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04190082 eV

  energy without entropy =      -27.02489625  energy(sigma->0) =      -27.03623263


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




----------------------------------------- Iteration   14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   12.42: real time    3.15
       DOS:  cpu time    0.01: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   13.37: real time    4.00

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.3436530E-02  (-0.3556931E-02)
 number of electron   68.9999734 magnetization    0.0123533
 augmentation part    28.6960905 magnetization   -0.0007919

 Broyden mixing:
  rms(total) = 0.44539E-02    rms(broyden)= 0.44385E-02
  rms(prec ) = 0.86123E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  0.8117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5094.93130527
  -1/2 Hartree   DENC   =     -2759.62944620
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88879017
  PAW double counting   =      6047.54247650    -7018.31652683
  entropy T*S    EENTRO =        -0.01711689
  eigenvalues    EBANDS =      -583.08643037
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04533735 eV

  energy without entropy =      -27.02822046  energy(sigma->0) =      -27.03963172


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




----------------------------------------- Iteration   14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.60: real time    2.68
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.23: real time    3.31

 eigenvalue-minimisations  :   358
 total energy-change (2. order) :-0.2009436E-05  (-0.4166770E-04)
 number of electron   68.9999734 magnetization    0.0123533
 augmentation part    28.6960905 magnetization   -0.0007919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5094.93130527
  -1/2 Hartree   DENC   =     -2759.68479997
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88873138
  PAW double counting   =      6047.88618378    -7018.64955380
  entropy T*S    EENTRO =        -0.01718188
  eigenvalues    EBANDS =      -583.04163513
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04533936 eV

  energy without entropy =      -27.02815747  energy(sigma->0) =      -27.03961206


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9739       2 -29.9739       3 -29.9739       4-107.8238       5 -50.9872
       6 -50.9872       7 -50.9872
 
 
 
 E-fermi :   3.9440     XC(G=0):  -9.4534     alpha+bet : -8.9697
   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     -19.4361      1.00000
      2     -19.4253      1.00000
      3     -19.4253      1.00000
      4     -19.3684      1.00000
      5     -19.3684      1.00000
      6     -11.4240      1.00000
      7     -11.4105      1.00000
      8     -11.4105      1.00000
      9     -11.3624      1.00000
     10     -11.3470      1.00000
     11     -11.3470      1.00000
     12     -11.3369      1.00000
     13     -11.3369      1.00000
     14     -11.3151      1.00000
     15     -11.3068      1.00000
     16     -11.3022      1.00000
     17     -11.3022      1.00000
     18     -11.2896      1.00000
     19     -11.2896      1.00000
     20     -11.2872      1.00000
     21      -8.3740      1.00000
     22      -7.0574      1.00000
     23      -7.0574      1.00000
     24      -6.7836      1.00000
     25      -2.2435      1.00000
     26      -2.2435      1.00000
     27      -1.5216      1.00000
     28       0.1035      1.00000
     29       0.1035      1.00000
     30       0.4468      1.00000
     31       1.4039      1.00000
     32       1.5020      1.00000
     33       2.5342      1.00000
     34       2.5342      1.00000
     35       3.8603      0.82205
     36       3.8603      0.82205
     37       5.9967      0.00000
     38       5.9967      0.00000
     39       6.1020      0.00000
     40       7.0697      0.00000
     41       8.1565      0.00000
     42       8.1565      0.00000
     43       8.5414      0.00000
     44       8.5414      0.00000
     45       9.1974      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4361      1.00000
      2     -19.4255      1.00000
      3     -19.4254      1.00000
      4     -19.3683      1.00000
      5     -19.3682      1.00000
      6     -11.4334      1.00000
      7     -11.4118      1.00000
      8     -11.3995      1.00000
      9     -11.3614      1.00000
     10     -11.3540      1.00000
     11     -11.3470      1.00000
     12     -11.3350      1.00000
     13     -11.3341      1.00000
     14     -11.3122      1.00000
     15     -11.3121      1.00000
     16     -11.3006      1.00000
     17     -11.2984      1.00000
     18     -11.2945      1.00000
     19     -11.2935      1.00000
     20     -11.2797      1.00000
     21      -8.3998      1.00000
     22      -7.2014      1.00000
     23      -7.0472      1.00000
     24      -6.4956      1.00000
     25      -2.8048      1.00000
     26      -2.3856      1.00000
     27      -1.4701      1.00000
     28       0.3544      1.00000
     29       0.4281      1.00000
     30       0.7273      1.00000
     31       1.6373      1.00000
     32       1.8310      1.00000
     33       2.1070      1.00000
     34       2.4232      1.00000
     35       4.0330      0.16158
     36       4.1928     -0.03540
     37       5.3134      0.00000
     38       5.4925      0.00000
     39       5.6649      0.00000
     40       6.8006      0.00000
     41       8.0601      0.00000
     42       8.1480      0.00000
     43       8.5922      0.00000
     44       8.7577      0.00000
     45       9.2159      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4357      1.00000
      2     -19.4249      1.00000
      3     -19.4249      1.00000
      4     -19.3676      1.00000
      5     -19.3676      1.00000
      6     -11.4238      1.00000
      7     -11.4103      1.00000
      8     -11.4103      1.00000
      9     -11.3623      1.00000
     10     -11.3468      1.00000
     11     -11.3468      1.00000
     12     -11.3368      1.00000
     13     -11.3368      1.00000
     14     -11.3150      1.00000
     15     -11.3067      1.00000
     16     -11.3021      1.00000
     17     -11.3021      1.00000
     18     -11.2895      1.00000
     19     -11.2895      1.00000
     20     -11.2871      1.00000
     21      -8.3723      1.00000
     22      -7.0561      1.00000
     23      -7.0561      1.00000
     24      -6.7814      1.00000
     25      -2.2421      1.00000
     26      -2.2421      1.00000
     27      -1.5204      1.00000
     28       0.1050      1.00000
     29       0.1050      1.00000
     30       0.4481      1.00000
     31       1.4050      1.00000
     32       1.5034      1.00000
     33       2.5363      1.00000
     34       2.5363      1.00000
     35       3.8629      0.81382
     36       3.8629      0.81382
     37       5.9981      0.00000
     38       5.9981      0.00000
     39       6.1027      0.00000
     40       7.0708      0.00000
     41       8.1582      0.00000
     42       8.1582      0.00000
     43       8.5432      0.00000
     44       8.5432      0.00000
     45       9.1984      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4358      1.00000
      2     -19.4251      1.00000
      3     -19.4249      1.00000
      4     -19.3675      1.00000
      5     -19.3674      1.00000
      6     -11.4332      1.00000
      7     -11.4117      1.00000
      8     -11.3993      1.00000
      9     -11.3612      1.00000
     10     -11.3539      1.00000
     11     -11.3469      1.00000
     12     -11.3349      1.00000
     13     -11.3340      1.00000
     14     -11.3120      1.00000
     15     -11.3120      1.00000
     16     -11.3005      1.00000
     17     -11.2983      1.00000
     18     -11.2944      1.00000
     19     -11.2934      1.00000
     20     -11.2797      1.00000
     21      -8.3982      1.00000
     22      -7.1998      1.00000
     23      -7.0459      1.00000
     24      -6.4936      1.00000
     25      -2.8039      1.00000
     26      -2.3842      1.00000
     27      -1.4687      1.00000
     28       0.3558      1.00000
     29       0.4297      1.00000
     30       0.7292      1.00000
     31       1.6392      1.00000
     32       1.8321      1.00000
     33       2.1091      1.00000
     34       2.4243      1.00000
     35       4.0363      0.15192
     36       4.1943     -0.03535
     37       5.3145      0.00000
     38       5.4937      0.00000
     39       5.6664      0.00000
     40       6.8020      0.00000
     41       8.0614      0.00000
     42       8.1493      0.00000
     43       8.5936      0.00000
     44       8.7589      0.00000
     45       9.2174      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.184   0.012   0.024   0.012   0.000   9.232  -0.011  -0.022
  0.012 -15.196   0.007  -0.021  -0.012  -0.011   9.243  -0.006
  0.024   0.007 -15.198   0.007   0.000  -0.022  -0.006   9.245
  0.012  -0.021   0.007 -15.196   0.012  -0.011   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.182   0.000   0.011   0.000
  9.232  -0.011  -0.022  -0.011   0.000  -3.527   0.010   0.020
 -0.011   9.243  -0.006   0.019   0.011   0.010  -3.538   0.006
 -0.022  -0.006   9.245  -0.006   0.000   0.020   0.006  -3.541
 -0.011   0.019  -0.006   9.243  -0.011   0.010  -0.017   0.006
  0.000   0.011   0.000  -0.011   9.231   0.000  -0.010   0.000
  0.001  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   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
-15.184   0.012   0.024   0.012   0.000   9.232  -0.011  -0.022
  0.012 -15.196   0.007  -0.021  -0.012  -0.011   9.243  -0.006
  0.024   0.007 -15.198   0.007   0.000  -0.022  -0.006   9.245
  0.012  -0.021   0.007 -15.196   0.012  -0.011   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.182   0.000   0.011   0.000
  9.232  -0.011  -0.022  -0.011   0.000  -3.527   0.010   0.020
 -0.011   9.243  -0.006   0.019   0.011   0.010  -3.538   0.006
 -0.022  -0.006   9.245  -0.006   0.000   0.020   0.006  -3.541
 -0.011   0.019  -0.006   9.243  -0.011   0.010  -0.017   0.006
  0.000   0.011   0.000  -0.011   9.231   0.000  -0.010   0.000
  0.001  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   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
  2.044   0.007   0.007   0.007   0.000   0.064   0.009   0.009   0.009   0.000  -0.014   0.024   0.015   0.107   0.015  -0.006
  0.007   2.025   0.001  -0.009  -0.003   0.009   0.038   0.002  -0.012  -0.003   0.011  -0.014  -0.034   0.028   0.084   0.016
  0.007   0.001   2.006   0.001   0.000   0.009   0.002   0.014   0.002   0.000  -0.011   0.016   0.002   0.002   0.002  -0.004
  0.007  -0.009   0.001   2.025   0.003   0.009  -0.012   0.002   0.038   0.003   0.011  -0.014   0.084   0.028  -0.034  -0.043
  0.000  -0.003   0.000   0.003   2.010   0.000  -0.003   0.000   0.003   0.018   0.000   0.000   0.002   0.000  -0.002  -0.005
  0.064   0.009   0.009   0.009   0.000   0.087   0.012   0.010   0.012   0.000  -0.029   0.019   0.024   0.181   0.024  -0.011
  0.009   0.038   0.002  -0.012  -0.003   0.012   0.051   0.001  -0.015  -0.003   0.024  -0.011  -0.055   0.046   0.141   0.017
  0.009   0.002   0.014   0.002   0.000   0.010   0.001   0.023   0.001   0.000  -0.022   0.015   0.005   0.004   0.005  -0.002
  0.009  -0.012   0.002   0.038   0.003   0.012  -0.015   0.001   0.051   0.003   0.024  -0.011   0.141   0.046  -0.055  -0.046
  0.000  -0.003   0.000   0.003   0.018   0.000  -0.003   0.000   0.003   0.024   0.000   0.000   0.007   0.000  -0.007  -0.002
 -0.014   0.011  -0.011   0.011   0.000  -0.029   0.024  -0.022   0.024   0.000   1.507  -0.233  -0.024  -0.002  -0.024  -0.005
  0.024  -0.014   0.016  -0.014   0.000   0.019  -0.011   0.015  -0.011   0.000  -0.233   0.111  -0.029   0.035  -0.029   0.011
  0.015  -0.034   0.002   0.084   0.002   0.024  -0.055   0.005   0.141   0.007  -0.024  -0.029   0.825   0.061  -0.142  -0.237
  0.107   0.028   0.002   0.028   0.000   0.181   0.046   0.004   0.046   0.000  -0.002   0.035   0.061   0.778   0.061  -0.029
  0.015   0.084   0.002  -0.034  -0.002   0.024   0.141   0.005  -0.055  -0.007  -0.024  -0.029  -0.142   0.061   0.825   0.045
 -0.006   0.016  -0.004  -0.043  -0.005  -0.011   0.017  -0.002  -0.046  -0.002  -0.005   0.011  -0.237  -0.029   0.045   0.086
 -0.045  -0.009  -0.001  -0.009   0.000  -0.051  -0.014  -0.001  -0.014   0.000   0.023  -0.015  -0.029  -0.194  -0.029   0.013
 -0.006  -0.043  -0.004   0.016   0.005  -0.011  -0.046  -0.002   0.017   0.002  -0.005   0.011   0.045  -0.029  -0.237  -0.019
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.045339 eV

  energy  without entropy=      -27.028157  energy(sigma->0) =      -27.039612
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.42: real time    1.42
    STRESS:  cpu time    5.28: real time    1.56
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   264.60571   264.60571   264.60571
  Ewald   -1698.31216 -1698.31216 -1698.31216    12.55767    12.55767    12.55767
  Hartree   919.92970   919.92970   919.92970    -6.01060    -6.01060    -6.01060
  E(xc)    -353.61338  -353.61338  -353.61338     0.12445     0.12445     0.12445
  Local     225.05842   225.05842   225.05842    -4.74897    -4.74897    -4.74897
  n-local   169.88943   172.47508   172.47502    -0.76160     0.29881    -0.76290
  augment     0.15902     0.15902     0.15906     0.49906     0.49905     0.49910
  Kinetic   470.28312   471.30068   471.30072    -4.75846    -5.91402    -4.75845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.40200     0.40200     0.40200    -3.13059    -3.13059    -3.13059
  in kB       3.61578     3.61578     3.61578   -28.15778   -28.15778   -28.15778
  external pressure =        3.62 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
 -----------------------------------------------------------------------------------------------
   -.362E+02 -.362E+02 -.981E+01   0.350E+02 0.350E+02 0.928E+01   0.124E+01 0.124E+01 0.497E+00   -.167E-02 -.167E-02 0.168E-01
   -.981E+01 -.362E+02 -.362E+02   0.928E+01 0.350E+02 0.350E+02   0.497E+00 0.124E+01 0.124E+01   0.168E-01 -.168E-02 -.167E-02
   -.362E+02 -.981E+01 -.362E+02   0.350E+02 0.928E+01 0.350E+02   0.124E+01 0.497E+00 0.124E+01   -.168E-02 0.168E-01 -.167E-02
   0.859E+02 0.859E+02 0.859E+02   -.851E+02 -.851E+02 -.851E+02   -.805E+00 -.805E+00 -.805E+00   -.861E-01 -.861E-01 -.861E-01
   -.330E+02 -.330E+02 0.605E+02   0.336E+02 0.336E+02 -.615E+02   -.657E+00 -.657E+00 0.969E+00   0.199E-01 0.199E-01 -.373E-02
   0.605E+02 -.330E+02 -.330E+02   -.615E+02 0.336E+02 0.336E+02   0.969E+00 -.657E+00 -.657E+00   -.373E-02 0.199E-01 0.199E-01
   -.330E+02 0.605E+02 -.330E+02   0.336E+02 -.615E+02 0.336E+02   -.657E+00 0.969E+00 -.657E+00   0.199E-01 -.373E-02 0.199E-01
 -----------------------------------------------------------------------------------------------
   -.181E+01 -.181E+01 -.181E+01   0.284E-13 -.355E-13 0.000E+00   0.183E+01 0.183E+01 0.183E+01   -.365E-01 -.365E-01 -.365E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.92882      2.92882     -0.05941        -0.010095     -0.010095     -0.010646
     -0.05941      2.92882      2.92882        -0.010646     -0.010095     -0.010095
      2.92882     -0.05941      2.92882        -0.010095     -0.010646     -0.010095
      0.94124      0.94124      0.94124        -0.019567     -0.019567     -0.019567
      4.39171      4.39171      1.35690         0.003130      0.003130      0.044143
      1.35690      4.39171      4.39171         0.044143      0.003130      0.003130
      4.39171      1.35690      4.39171         0.003130      0.044143      0.003130
 -----------------------------------------------------------------------------------
    total drift:                               -0.018163     -0.018163     -0.018152
 d Force = 0.1381521E-02[-0.475E-03, 0.324E-02]  d Energy = 0.1405070E-02-0.235E-04
 d Force =-0.3010428E+01[-0.309E+01,-0.293E+01]  d Ewald  =-0.3010381E+01-0.475E-04


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


    POTLOK:  cpu time    0.68: real time    0.65


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


  FORCES: max atom, RMS     0.044364    0.033816
  FORCE total and by dimension    0.089469    0.044143
 Conjugate gradient step on ions:
 trial-energy change:   -0.001405  1 .order   -0.001382   -0.003238    0.000475
  (g-gl).g = 0.312E-03      g.g   = 0.940E-03  gl.gl    = 0.124E-01
 g(Force)  = 0.940E-03   g(Stress)= 0.000E+00 ortho     = 0.628E-03
 gamma     =   0.02509
 trial     =   3.38858
 opt step  =   2.95505  (harmonic =   2.95505) maximal distance =0.00592019
 next E    =   -27.045346   (d E  =  -0.00141)


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


    WAVPRE:  cpu time    0.09: real time    0.09
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.68: real time    0.18
     LOOP+:  cpu time   45.87: real time   15.83
   RESPFUN:  cpu time    0.01: real time    0.00


----------------------------------------- Iteration   15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.61: real time    0.52
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.93: real time    2.74
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.30: real time    0.21
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   11.99: real time    3.61

 eigenvalue-minimisations  :   380
 total energy-change (2. order) : 0.6887819E-04  (-0.2463388E-02)
 number of electron   68.9999736 magnetization    0.0099553
 augmentation part    28.6962356 magnetization   -0.0008112

 Broyden mixing:
  rms(total) = 0.13505E-02    rms(broyden)= 0.13465E-02
  rms(prec ) = 0.22254E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32518602
  -1/2 Hartree   DENC   =     -2759.36265718
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88707886
  PAW double counting   =      6048.21565702    -7018.97010997
  entropy T*S    EENTRO =        -0.01757828
  eigenvalues    EBANDS =      -582.97669444
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04526847 eV

  energy without entropy =      -27.02769019  energy(sigma->0) =      -27.03940904


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




----------------------------------------- Iteration   15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.49: real time    0.49
    SETDIJ:  cpu time    0.13: real time    0.13
     EDDAV:  cpu time   10.56: real time    2.67
       DOS:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time   11.19: real time    3.30

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.6908800E-04  (-0.7029166E-04)
 number of electron   68.9999736 magnetization    0.0099553
 augmentation part    28.6962356 magnetization   -0.0008112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       264.60570703
  Ewald energy   TEWEN  =     -5095.32518602
  -1/2 Hartree   DENC   =     -2759.37118342
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       200.88790161
  PAW double counting   =      6048.17895704    -7018.92419681
  entropy T*S    EENTRO =        -0.01755467
  eigenvalues    EBANDS =      -582.97829682
  atomic energy  EATOM  =      8915.89851451
  ---------------------------------------------------
  free energy    TOTEN  =       -27.04533756 eV

  energy without entropy =      -27.02778289  energy(sigma->0) =      -27.03948600


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




 average (electrostatic) potential at core
  the test charge radii are     1.0314  1.0856  1.0621
  (the norm of the test charge is              1.0000)
       1 -29.9740       2 -29.9740       3 -29.9740       4-107.8153       5 -50.9874
       6 -50.9874       7 -50.9874
 
 
 
 E-fermi :   3.9455     XC(G=0):  -9.4534     alpha+bet : -8.9697
   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     -19.4303      1.00000
      2     -19.4194      1.00000
      3     -19.4194      1.00000
      4     -19.3621      1.00000
      5     -19.3621      1.00000
      6     -11.4244      1.00000
      7     -11.4106      1.00000
      8     -11.4106      1.00000
      9     -11.3619      1.00000
     10     -11.3474      1.00000
     11     -11.3474      1.00000
     12     -11.3367      1.00000
     13     -11.3367      1.00000
     14     -11.3151      1.00000
     15     -11.3072      1.00000
     16     -11.3025      1.00000
     17     -11.3025      1.00000
     18     -11.2899      1.00000
     19     -11.2899      1.00000
     20     -11.2879      1.00000
     21      -8.3754      1.00000
     22      -7.0569      1.00000
     23      -7.0569      1.00000
     24      -6.7808      1.00000
     25      -2.2428      1.00000
     26      -2.2428      1.00000
     27      -1.5232      1.00000
     28       0.1057      1.00000
     29       0.1057      1.00000
     30       0.4483      1.00000
     31       1.4064      1.00000
     32       1.5017      1.00000
     33       2.5317      1.00000
     34       2.5317      1.00000
     35       3.8628      0.81920
     36       3.8628      0.81920
     37       5.9954      0.00000
     38       5.9954      0.00000
     39       6.0972      0.00000
     40       7.0697      0.00000
     41       8.1571      0.00000
     42       8.1571      0.00000
     43       8.5409      0.00000
     44       8.5409      0.00000
     45       9.1989      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4304      1.00000
      2     -19.4196      1.00000
      3     -19.4195      1.00000
      4     -19.3620      1.00000
      5     -19.3619      1.00000
      6     -11.4336      1.00000
      7     -11.4119      1.00000
      8     -11.3997      1.00000
      9     -11.3615      1.00000
     10     -11.3538      1.00000
     11     -11.3474      1.00000
     12     -11.3349      1.00000
     13     -11.3341      1.00000
     14     -11.3126      1.00000
     15     -11.3122      1.00000
     16     -11.3011      1.00000
     17     -11.2984      1.00000
     18     -11.2948      1.00000
     19     -11.2940      1.00000
     20     -11.2802      1.00000
     21      -8.4008      1.00000
     22      -7.2021      1.00000
     23      -7.0466      1.00000
     24      -6.4920      1.00000
     25      -2.8020      1.00000
     26      -2.3842      1.00000
     27      -1.4718      1.00000
     28       0.3542      1.00000
     29       0.4279      1.00000
     30       0.7239      1.00000
     31       1.6392      1.00000
     32       1.8321      1.00000
     33       2.1054      1.00000
     34       2.4268      1.00000
     35       4.0344      0.16203
     36       4.1957     -0.03536
     37       5.3130      0.00000
     38       5.4940      0.00000
     39       5.6659      0.00000
     40       6.7991      0.00000
     41       8.0597      0.00000
     42       8.1486      0.00000
     43       8.5931      0.00000
     44       8.7562      0.00000
     45       9.2129      0.00000

 spin component 2

 k-point   1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4301      1.00000
      2     -19.4191      1.00000
      3     -19.4191      1.00000
      4     -19.3615      1.00000
      5     -19.3615      1.00000
      6     -11.4243      1.00000
      7     -11.4105      1.00000
      8     -11.4105      1.00000
      9     -11.3618      1.00000
     10     -11.3472      1.00000
     11     -11.3472      1.00000
     12     -11.3366      1.00000
     13     -11.3366      1.00000
     14     -11.3150      1.00000
     15     -11.3071      1.00000
     16     -11.3024      1.00000
     17     -11.3024      1.00000
     18     -11.2898      1.00000
     19     -11.2898      1.00000
     20     -11.2878      1.00000
     21      -8.3740      1.00000
     22      -7.0558      1.00000
     23      -7.0558      1.00000
     24      -6.7790      1.00000
     25      -2.2416      1.00000
     26      -2.2416      1.00000
     27      -1.5222      1.00000
     28       0.1069      1.00000
     29       0.1069      1.00000
     30       0.4493      1.00000
     31       1.4073      1.00000
     32       1.5029      1.00000
     33       2.5334      1.00000
     34       2.5334      1.00000
     35       3.8649      0.81251
     36       3.8649      0.81251
     37       5.9965      0.00000
     38       5.9965      0.00000
     39       6.0977      0.00000
     40       7.0707      0.00000
     41       8.1584      0.00000
     42       8.1584      0.00000
     43       8.5423      0.00000
     44       8.5423      0.00000
     45       9.1997      0.00000

 k-point   2 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -19.4301      1.00000
      2     -19.4194      1.00000
      3     -19.4192      1.00000
      4     -19.3614      1.00000
      5     -19.3613      1.00000
      6     -11.4335      1.00000
      7     -11.4118      1.00000
      8     -11.3995      1.00000
      9     -11.3614      1.00000
     10     -11.3537      1.00000
     11     -11.3472      1.00000
     12     -11.3348      1.00000
     13     -11.3340      1.00000
     14     -11.3125      1.00000
     15     -11.3122      1.00000
     16     -11.3010      1.00000
     17     -11.2983      1.00000
     18     -11.2948      1.00000
     19     -11.2939      1.00000
     20     -11.2801      1.00000
     21      -8.3995      1.00000
     22      -7.2008      1.00000
     23      -7.0456      1.00000
     24      -6.4904      1.00000
     25      -2.8013      1.00000
     26      -2.3830      1.00000
     27      -1.4707      1.00000
     28       0.3553      1.00000
     29       0.4291      1.00000
     30       0.7254      1.00000
     31       1.6408      1.00000
     32       1.8330      1.00000
     33       2.1072      1.00000
     34       2.4277      1.00000
     35       4.0370      0.15416
     36       4.1969     -0.03531
     37       5.3139      0.00000
     38       5.4950      0.00000
     39       5.6672      0.00000
     40       6.8003      0.00000
     41       8.0607      0.00000
     42       8.1497      0.00000
     43       8.5942      0.00000
     44       8.7572      0.00000
     45       9.2141      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-15.184   0.013   0.023   0.013   0.000   9.233  -0.011  -0.021
  0.013 -15.196   0.007  -0.020  -0.012  -0.011   9.243  -0.006
  0.023   0.007 -15.198   0.007   0.000  -0.021  -0.006   9.245
  0.013  -0.020   0.007 -15.196   0.012  -0.011   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.183   0.000   0.011   0.000
  9.233  -0.011  -0.021  -0.011   0.000  -3.528   0.010   0.020
 -0.011   9.243  -0.006   0.019   0.011   0.010  -3.538   0.006
 -0.021  -0.006   9.245  -0.006   0.000   0.020   0.006  -3.541
 -0.011   0.019  -0.006   9.243  -0.011   0.010  -0.017   0.006
  0.000   0.011   0.000  -0.011   9.232   0.000  -0.010   0.000
  0.001  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   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
-15.184   0.013   0.023   0.013   0.000   9.233  -0.011  -0.021
  0.013 -15.196   0.007  -0.020  -0.012  -0.011   9.243  -0.006
  0.023   0.007 -15.198   0.007   0.000  -0.021  -0.006   9.245
  0.013  -0.020   0.007 -15.196   0.012  -0.011   0.019  -0.006
  0.000  -0.012   0.000   0.012 -15.183   0.000   0.011   0.000
  9.233  -0.011  -0.021  -0.011   0.000  -3.528   0.010   0.020
 -0.011   9.243  -0.006   0.019   0.011   0.010  -3.538   0.006
 -0.021  -0.006   9.245  -0.006   0.000   0.020   0.006  -3.541
 -0.011   0.019  -0.006   9.243  -0.011   0.010  -0.017   0.006
  0.000   0.011   0.000  -0.011   9.232   0.000  -0.010   0.000
  0.001  -0.001   0.001  -0.001   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   0.003   0.000  -0.001   0.000   0.001  -0.003   0.000
 -0.001   0.000   0.002   0.000   0.000   0.002   0.001  -0.003
  0.000  -0.001   0.000   0.003   0.000   0.001   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
  2.044   0.007   0.007   0.007   0.000   0.064   0.009   0.009   0.009   0.000  -0.014   0.025   0.015   0.107   0.015  -0.006
  0.007   2.025   0.001  -0.009  -0.003   0.009   0.038   0.002  -0.012  -0.003   0.011  -0.014  -0.034   0.028   0.084   0.015
  0.007   0.001   2.006   0.001   0.000   0.009   0.002   0.014   0.002   0.000  -0.011   0.016   0.002   0.002   0.002  -0.004
  0.007  -0.009   0.001   2.025   0.003   0.009  -0.012   0.002   0.038   0.003   0.011  -0.014   0.084   0.028  -0.034  -0.043
  0.000  -0.003   0.000   0.003   2.010   0.000  -0.003   0.000   0.003   0.018   0.000   0.000   0.002   0.000  -0.002  -0.005
  0.064   0.009   0.009   0.009   0.000   0.087   0.013   0.010   0.013   0.000  -0.029   0.019   0.024   0.181   0.024  -0.011
  0.009   0.038   0.002  -0.012  -0.003   0.013   0.051   0.001  -0.015  -0.003   0.024  -0.011  -0.055   0.046   0.140   0.017
  0.009   0.002   0.014   0.002   0.000   0.010   0.001   0.023   0.001   0.000  -0.023   0.015   0.005   0.004   0.005  -0.002
  0.009  -0.012   0.002   0.038   0.003   0.013  -0.015   0.001   0.051   0.003   0.024  -0.011   0.140   0.046  -0.055  -0.046
  0.000  -0.003   0.000   0.003   0.018   0.000  -0.003   0.000   0.003   0.024   0.000   0.000   0.007   0.000  -0.007  -0.002
 -0.014   0.011  -0.011   0.011   0.000  -0.029   0.024  -0.023   0.024   0.000   1.507  -0.232  -0.024  -0.002  -0.024  -0.005
  0.025  -0.014   0.016  -0.014   0.000   0.019  -0.011   0.015  -0.011   0.000  -0.232   0.111  -0.029   0.035  -0.029   0.011
  0.015  -0.034   0.002   0.084   0.002   0.024  -0.055   0.005   0.140   0.007  -0.024  -0.029   0.825   0.060  -0.143  -0.237
  0.107   0.028   0.002   0.028   0.000   0.181   0.046   0.004   0.046   0.000  -0.002   0.035   0.060   0.776   0.060  -0.029
  0.015   0.084   0.002  -0.034  -0.002   0.024   0.140   0.005  -0.055  -0.007  -0.024  -0.029  -0.143   0.060   0.825   0.045
 -0.006   0.015  -0.004  -0.043  -0.005  -0.011   0.017  -0.002  -0.046  -0.002  -0.005   0.011  -0.237  -0.029   0.045   0.086
 -0.045  -0.009  -0.001  -0.009   0.000  -0.050  -0.014  -0.001  -0.014   0.000   0.024  -0.016  -0.029  -0.193  -0.029   0.013
 -0.006  -0.043  -0.004   0.015   0.005  -0.011  -0.046  -0.002   0.017   0.002  -0.005   0.011   0.045  -0.029  -0.237  -0.019
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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




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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -27.045338 eV

  energy  without entropy=      -27.027783  energy(sigma->0) =      -27.039486
 
    CHARGE:  cpu time    0.27: real time    0.21
    FORLOC:  cpu time    0.04: real time    0.04
    FORNL :  cpu time    1.43: real time    1.43
    STRESS:  cpu time    5.25: real time    1.55
    FORCOR:  cpu time    0.54: real time    0.54
    FORHAR:  cpu time    0.08: real time    0.08
    MIXING:  cpu time    0.01: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   264.60571   264.60571   264.60571
  Ewald   -1698.44345 -1698.44345 -1698.44345    12.05007    12.05007    12.05007
  Hartree   919.77524   919.77524   919.77524    -6.25153    -6.25153    -6.25153
  E(xc)    -353.61343  -353.61343  -353.61343     0.12412     0.12412     0.12412
  Local     225.34580   225.34580   225.34580    -4.00913    -4.00913    -4.00913
  n-local   169.94955   172.54030   172.54028    -0.76777     0.27482    -0.76891
  augment     0.15221     0.15225     0.15223     0.50845     0.50846     0.50849
  Kinetic   470.28085   471.30923   471.30925    -4.71510    -5.90323    -4.71511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.46525     0.46525     0.46525    -3.10977    -3.10977    -3.10977
  in kB       4.18465     4.18465     4.18465   -27.97053   -27.97053   -27.97053
  external pressure =        4.18 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
 -----------------------------------------------------------------------------------------------
   -.360E+02 -.360E+02 -.101E+02   0.348E+02 0.348E+02 0.957E+01   0.124E+01 0.124E+01 0.521E+00   -.459E-02 -.459E-02 0.308E-02
   -.101E+02 -.360E+02 -.360E+02   0.957E+01 0.348E+02 0.348E+02   0.521E+00 0.124E+01 0.124E+01   0.308E-02 -.461E-02 -.459E-02
   -.360E+02 -.101E+02 -.360E+02   0.348E+02 0.957E+01 0.348E+02   0.124E+01 0.521E+00 0.124E+01   -.461E-02 0.308E-02 -.459E-02
   0.854E+02 0.854E+02 0.854E+02   -.846E+02 -.846E+02 -.846E+02   -.805E+00 -.805E+00 -.805E+00   0.299E-01 0.299E-01 0.299E-01
   -.328E+02 -.328E+02 0.606E+02   0.335E+02 0.335E+02 -.615E+02   -.674E+00 -.674E+00 0.970E+00   -.584E-02 -.584E-02 0.313E-02
   0.606E+02 -.328E+02 -.328E+02   -.615E+02 0.335E+02 0.335E+02   0.970E+00 -.674E+00 -.674E+00   0.314E-02 -.584E-02 -.584E-02
   -.328E+02 0.606E+02 -.328E+02   0.335E+02 -.615E+02 0.335E+02   -.674E+00 0.970E+00 -.674E+00   -.584E-02 0.314E-02 -.584E-02
 -----------------------------------------------------------------------------------------------
   -.182E+01 -.182E+01 -.182E+01   0.213E-13 0.284E-13 0.142E-13   0.181E+01 0.181E+01 0.181E+01   0.153E-01 0.153E-01 0.153E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.92886      2.92886     -0.06028        -0.012328     -0.012328     -0.001346
     -0.06028      2.92886      2.92886        -0.001346     -0.012328     -0.012328
      2.92886     -0.06028      2.92886        -0.012328     -0.001346     -0.012328
      0.94047      0.94047      0.94047         0.003769      0.003769      0.003769
      4.39260      4.39260      1.35670        -0.006630     -0.006630      0.035493
      1.35670      4.39260      4.39260         0.035493     -0.006630     -0.006630
      4.39260      1.35670      4.39260        -0.006630      0.035493     -0.006630
 -----------------------------------------------------------------------------------
    total drift:                                0.010820      0.010820      0.010830
 d Force =-0.1820817E-05[-0.644E-04, 0.608E-04]  d Energy =-0.1799621E-05-0.212E-07
 d Force = 0.3938809E+00[ 0.393E+00, 0.395E+00]  d Ewald  = 0.3938808E+00 0.104E-06


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


    POTLOK:  cpu time    0.65: real time    0.65


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


  FORCES: max atom, RMS     0.036711    0.026734
  FORCE total and by dimension    0.070732    0.035493


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   31.63: real time   11.56
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  54270. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :     2184. kBytes
   fftplans  :     3916. kBytes
   grid      :    11188. kBytes
   one-center:      217. kBytes
   wavefun   :     6765. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1094.445
                            User time (sec):     1090.433
                          System time (sec):        4.011
                         Elapsed time (sec):      357.317
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       248239
                          Major page faults:            0
                 Voluntary context switches:         2463
