 vasp.4.6.31 08Feb07 complex 
 executed on                  Ice date 2010.07.23  17:21:29
 running on   32 nodes
 distr:  one band on   16 nodes,    2 groups


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


 INCAR:
 POTCAR:   PAW_PBE H 15Jun2001                    
 POTCAR:   PAW_PBE C 08Apr2002                    
 POTCAR:   PAW_PBE H 15Jun2001                    
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,     .9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =     .700; RWIGS  =     .370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =     .701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    2.174    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   QCUT   =   -5.749; QGAM   =   11.498    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.100                                                     
     0   .500     23  1.100                                                     
     1  -.300     23  1.100                                                     
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:   PAW_PBE C 08Apr2002                    
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =     .000    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =     .863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =     .000                                                            
   RMAX   =    2.266    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
   QCUT   =   -5.516; QGAM   =   11.032    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.200                                                     
     0   .000     23  1.200                                                     
     1   .000     23  1.500                                                     
     1  2.500     23  1.500                                                     
     2   .000      7  1.500                                                     
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 PAW_PBE H 15Jun2001                    :
 energy of atom  1       EATOM=  -12.4884
 kinetic energy error for atom=    0.0020 (will be added to EATOM!!)
 PAW_PBE C 08Apr2002                    :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0076 (will be added to EATOM!!)
 
 EXHCAR: internal setup
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 
 POSCAR: ethylene                                
  positions in direct lattice
  velocities in cartesian coordinates

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP QUASI-newton optimizer
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.466  0.500  0.571-   5 1.09
   2  0.415  0.500  0.491-   5 1.09
   3  0.534  0.500  0.429-   6 1.09
   4  0.585  0.500  0.509-   6 1.09
   5  0.468  0.500  0.517-   2 1.09   1 1.09   6 1.33
   6  0.532  0.500  0.483-   4 1.09   3 1.09   5 1.33
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =    18.0000000000
 B/A-ratio  =     1.0555555556
 C/A-ratio  =     1.1111111111
  
  Lattice vectors:
  
 A1 = (  18.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  19.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  20.0000000000)
 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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_2h.

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

 Subroutine DYNSYM returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial space group operations
 (whereof  4 operations were pure point group operations)
 and found also     1 'primitive' translations


The dynamic configuration has the point symmetry C_2h.

Analysis of magnetic symmetry:

 Subroutine MAGSYM returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  4 trial space group operations
 (whereof  4 operations were pure point group operations)
 and found also     1 'primitive' translations


The magnetic configuration has the point symmetry C_2h.
 
 
 KPOINTS: K-Points                                

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-Points           NKPTS =      1   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   5271
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  150
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  300
   support grid    NGXF=   280 NGYF=  280 NGZF=  300
   ions per type =               4   2
 NGX,Y,Z   is equivalent  to a cutoff of  12.93, 12.25, 12.47 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.86, 24.50, 24.94 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   131 NGY =  139 NGZ =  146
 SYSTEM =  ETHYLENE                                
 POSCAR =  ethylene                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    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  =  500.0 eV  36.75 Ry    6.06 a.u.  32.82 34.64 36.46*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   LCOMPAT=      F    compatible to vasp.4.4
   LREAL_COMPAT= F    compatible to vasp.4.5.1-3
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    400    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    400    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    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  =   0.20    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=  -0.740E-26a.u.
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =   1.00 12.01
  Ionic Valenz
   ZVAL   =   1.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
   NELECT =      12.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   ISMEAR =     0;   SIGMA  =   0.02  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 =  0.19E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.10     timestep for ELM

  volume/ion in A,a.u.               =    1140.00      7693.10
  Fermi-wavevector in a.u.,eV,Ry     =   0.197447  0.530426  0.038985

 Second variation
   LSECVAR=     F    do a second variation
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, local potential
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   IDIPOL =      0    1-x, 2-y, 3-z
   LDIPOL =      F    correct potential



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


 quasi-Newton-method for relaxation of ions
 charge density will be updated during run
 spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 performe 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            8
 reciprocal scheme for non local part
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      500.00
  volume of cell :     6840.00
      direct lattice vectors                 reciprocal lattice vectors
    18.000000000  0.000000000  0.000000000     0.055555556  0.000000000  0.000000000
     0.000000000 19.000000000  0.000000000     0.000000000  0.052631579  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    18.000000000 19.000000000 20.000000000     0.055555556  0.052631579  0.050000000


 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.46609106  0.50000000  0.57122723
   0.41450705  0.50000000  0.49081652
   0.53390894  0.50000000  0.42877277
   0.58549295  0.50000000  0.50918348
   0.46792226  0.50000000  0.51666820
   0.53207774  0.50000000  0.48333180
 
 position of ions in cartesian coordinates  (Angst):
   8.38963913  9.50000000 11.42454469
   7.46112687  9.50000000  9.81633038
   9.61036087  9.50000000  8.57545531
  10.53887313  9.50000000 10.18366962
   8.42260059  9.50000000 10.33336399
   9.57739941  9.50000000  9.66663601
 


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


 k-point  1 :  0.00000.00000.0000  plane waves: 173657

 maximum and minimum number of plane-waves per node :  10861 10848

 maximum number of plane-waves: 173657
 maximal index in each direction: 
   IXMAX= 32   IYMAX= 34   IZMAX= 36
   IXMIN=-32   IYMIN=-34   IZMIN=-36

 NGX is ok and might be reduce to 130
 NGY is ok and might be reduce to 138
 NGZ is ok and might be reduce to 146

 parallel 3dFFT wavefunction:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3dFFT charge:
    minimum data exchange during FFTs selected (reduces bandwidth)

 For storing wavefunctions   77.80 MBYTES are necessary
 For predicting wavefunctions  190.05 MBYTES are necessary
Broyden mixing: mesh for mixing (old mesh)
   NGX = 65   NGY = 69   NGZ = 73
  (NGX  =280   NGY  =280   NGZ  =300)
 gives a total of 327405 points
 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   12.0000000 magnetization    6.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          315 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.093
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  VPU time    0.00: CPU time    0.00


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


    POTLOK:  VPU time    3.07: CPU time    3.09
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.56: CPU time    1.57
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    4.66: CPU time    4.70

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.5575730E+02  (-0.2270494E+03)
 number of electron   12.0000000 magnetization    6.0000000
 augmentation part    12.0000000 magnetization    6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -589.57162672
  -V(xc)+E(xc)   XCENC  =        37.34140307
  PAW double counting   =        77.52000561      -79.83705309
  entropy T*S    EENTRO =        -0.00171727
  eigenvalues    EBANDS =      -109.07424469
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =        55.75729825 eV

  energy without entropy =       55.75901552  energy(sigma->0) =       55.75815689


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




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


    EDDAV :  VPU time    1.56: CPU time    1.61
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    1.56: CPU time    1.61

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.6857183E+02  (-0.6454075E+02)
 number of electron   12.0000000 magnetization    6.0000000
 augmentation part    12.0000000 magnetization    6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -589.57162672
  -V(xc)+E(xc)   XCENC  =        37.34140307
  PAW double counting   =        77.52000561      -79.83705309
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -177.64779603
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -12.81453582 eV

  energy without entropy =      -12.81453582  energy(sigma->0) =      -12.81453582


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




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


    EDDAV :  VPU time    1.42: CPU time    1.45
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    1.42: CPU time    1.46

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1430568E+02  (-0.1428563E+02)
 number of electron   12.0000000 magnetization    6.0000000
 augmentation part    12.0000000 magnetization    6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -589.57162672
  -V(xc)+E(xc)   XCENC  =        37.34140307
  PAW double counting   =        77.52000561      -79.83705309
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -191.95347951
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -27.12021930 eV

  energy without entropy =      -27.12021930  energy(sigma->0) =      -27.12021930


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




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


    EDDAV :  VPU time    1.36: CPU time    1.39
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    1.36: CPU time    1.39

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.9717794E+00  (-0.9716461E+00)
 number of electron   12.0000000 magnetization    6.0000000
 augmentation part    12.0000000 magnetization    6.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -589.57162672
  -V(xc)+E(xc)   XCENC  =        37.34140307
  PAW double counting   =        77.52000561      -79.83705309
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -192.92525890
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -28.09199869 eV

  energy without entropy =      -28.09199869  energy(sigma->0) =      -28.09199869


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




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


    EDDAV :  VPU time    1.33: CPU time    1.36
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.27: CPU time    1.32
    MIXING:  VPU time    0.04: CPU time    0.04
    ------------------------------------------
      LOOP:  VPU time    2.64: CPU time    2.72

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.1122672E-01  (-0.1122634E-01)
 number of electron   11.9999999 magnetization    5.1376304
 augmentation part     0.3203219 magnetization    5.1421316

 Broyden mixing:
  rms(total) = 0.15830E+01    rms(broyden)= 0.15828E+01
  rms(prec ) = 0.16629E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -589.57162672
  -V(xc)+E(xc)   XCENC  =        37.34140307
  PAW double counting   =        77.52000561      -79.83705309
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -192.93648563
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -28.10322541 eV

  energy without entropy =      -28.10322541  energy(sigma->0) =      -28.10322541


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




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


    POTLOK:  VPU time    2.98: CPU time    3.01
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time    1.16: CPU time    1.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.26: CPU time    1.30
    MIXING:  VPU time    0.04: CPU time    0.04
    ------------------------------------------
      LOOP:  VPU time    5.48: CPU time    5.59

 eigenvalue-minimisations  :    62
 total energy-change (2. order) : 0.1581985E+02  (-0.4134313E+01)
 number of electron   11.9999998 magnetization    4.3541838
 augmentation part     0.3100422 magnetization    4.3223481

 Broyden mixing:
  rms(total) = 0.66774E+00    rms(broyden)= 0.66758E+00
  rms(prec ) = 0.71650E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9488
  0.9488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -619.00611778
  -V(xc)+E(xc)   XCENC  =        53.89577120
  PAW double counting   =       123.19266711     -125.86318658
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -163.88304166
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -12.28337636 eV

  energy without entropy =      -12.28337636  energy(sigma->0) =      -12.28337636


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




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


    POTLOK:  VPU time    2.96: CPU time    2.98
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.52: CPU time    1.56
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.24: CPU time    1.31
    MIXING:  VPU time    0.04: CPU time    0.04
    ------------------------------------------
      LOOP:  VPU time    5.80: CPU time    5.91

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.1236220E+02  (-0.1301581E+01)
 number of electron   11.9999998 magnetization    3.6069780
 augmentation part     0.2842090 magnetization    3.5895611

 Broyden mixing:
  rms(total) = 0.36502E+00    rms(broyden)= 0.36495E+00
  rms(prec ) = 0.38318E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0188
  1.0188  1.0188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -635.93681058
  -V(xc)+E(xc)   XCENC  =        44.63801734
  PAW double counting   =       146.91768734     -149.70719675
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -149.93780048
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -24.64557179 eV

  energy without entropy =      -24.64557179  energy(sigma->0) =      -24.64557179


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




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


    POTLOK:  VPU time    2.52: CPU time    2.53
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.35: CPU time    1.39
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.28: CPU time    1.31
    MIXING:  VPU time    0.04: CPU time    0.04
    ------------------------------------------
      LOOP:  VPU time    5.22: CPU time    5.31

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.1619797E+01  (-0.5665881E-01)
 number of electron   11.9999998 magnetization    2.7224241
 augmentation part     0.2807152 magnetization    2.7105419

 Broyden mixing:
  rms(total) = 0.22053E+00    rms(broyden)= 0.22053E+00
  rms(prec ) = 0.23130E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1860
  1.7843  1.0351  0.7387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -641.12696372
  -V(xc)+E(xc)   XCENC  =        43.49841883
  PAW double counting   =       153.51774719     -156.26756074
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -145.26754121
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -26.26536830 eV

  energy without entropy =      -26.26536830  energy(sigma->0) =      -26.26536830


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




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


    POTLOK:  VPU time    2.94: CPU time    2.95
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.30: CPU time    1.32
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.25: CPU time    1.30
    MIXING:  VPU time    0.04: CPU time    0.05
    ------------------------------------------
      LOOP:  VPU time    5.56: CPU time    5.64

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.3625124E+01  (-0.1625855E+00)
 number of electron   11.9999998 magnetization    2.1743781
 augmentation part     0.2734656 magnetization    2.1672077

 Broyden mixing:
  rms(total) = 0.10183E+00    rms(broyden)= 0.10182E+00
  rms(prec ) = 0.10563E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2696
  2.1320  1.3532  0.8843  0.7088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -646.29449513
  -V(xc)+E(xc)   XCENC  =        40.88872343
  PAW double counting   =       158.93848520     -161.66100106
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -141.14273562
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -29.89049185 eV

  energy without entropy =      -29.89049185  energy(sigma->0) =      -29.89049185


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




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


    POTLOK:  VPU time    3.53: CPU time    3.53
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.44: CPU time    1.48
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.24: CPU time    1.30
    MIXING:  VPU time    0.05: CPU time    0.05
    ------------------------------------------
      LOOP:  VPU time    6.28: CPU time    6.39

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.8350601E+00  (-0.1440474E-01)
 number of electron   11.9999998 magnetization    1.4299948
 augmentation part     0.2730820 magnetization    1.4257809

 Broyden mixing:
  rms(total) = 0.68663E-01    rms(broyden)= 0.68658E-01
  rms(prec ) = 0.71256E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2635
  2.1712  1.5951  0.9346  0.9346  0.6821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -647.13795788
  -V(xc)+E(xc)   XCENC  =        40.21463786
  PAW double counting   =       158.63532727     -161.33915009
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -140.47894049
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -30.72555199 eV

  energy without entropy =      -30.72555199  energy(sigma->0) =      -30.72555199


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




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


    POTLOK:  VPU time    2.47: CPU time    2.48
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.18: CPU time    1.20
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.27: CPU time    1.32
    MIXING:  VPU time    0.04: CPU time    0.04
    ------------------------------------------
      LOOP:  VPU time    4.99: CPU time    5.08

 eigenvalue-minimisations  :    62
 total energy-change (2. order) :-0.5706185E+00  (-0.1427278E-01)
 number of electron   11.9999998 magnetization    0.7308271
 augmentation part     0.2724745 magnetization    0.7278950

 Broyden mixing:
  rms(total) = 0.44281E-01    rms(broyden)= 0.44280E-01
  rms(prec ) = 0.45718E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4922
  3.1955  2.1926  1.2892  0.8718  0.7661  0.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -647.85287578
  -V(xc)+E(xc)   XCENC  =        39.75185554
  PAW double counting   =       157.80544401     -160.50311559
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.87800999
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.29617047 eV

  energy without entropy =      -31.29617047  energy(sigma->0) =      -31.29617047


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




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


    POTLOK:  VPU time    3.04: CPU time    3.06
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.17: CPU time    1.21
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.27: CPU time    1.32
    MIXING:  VPU time    0.04: CPU time    0.05
    ------------------------------------------
      LOOP:  VPU time    5.56: CPU time    5.66

 eigenvalue-minimisations  :    62
 total energy-change (2. order) :-0.5579175E-01  (-0.8397241E-02)
 number of electron   11.9999998 magnetization    0.4057477
 augmentation part     0.2719326 magnetization    0.4044486

 Broyden mixing:
  rms(total) = 0.20992E-01    rms(broyden)= 0.20990E-01
  rms(prec ) = 0.22141E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6195
  4.5232  2.1156  1.4458  0.9495  0.9495  0.7176  0.6356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.45608394
  -V(xc)+E(xc)   XCENC  =        39.73706160
  PAW double counting   =       157.25562057     -159.95313308
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.31595870
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.35196221 eV

  energy without entropy =      -31.35196221  energy(sigma->0) =      -31.35196221


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




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


    POTLOK:  VPU time    2.51: CPU time    2.53
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time    1.27: CPU time    1.30
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.26: CPU time    1.32
    MIXING:  VPU time    0.04: CPU time    0.05
    ------------------------------------------
      LOOP:  VPU time    5.12: CPU time    5.24

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.3416512E+00  (-0.2817417E-02)
 number of electron   11.9999998 magnetization    0.1875545
 augmentation part     0.2714565 magnetization    0.1870395

 Broyden mixing:
  rms(total) = 0.12679E-01    rms(broyden)= 0.12678E-01
  rms(prec ) = 0.13765E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6667
  5.1909  2.1515  1.6357  1.2719  0.8715  0.8715  0.6994  0.6413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.57907979
  -V(xc)+E(xc)   XCENC  =        39.40659871
  PAW double counting   =       157.14916501     -159.84851494
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.20231376
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.69361343 eV

  energy without entropy =      -31.69361343  energy(sigma->0) =      -31.69361343


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




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


    POTLOK:  VPU time    2.54: CPU time    2.55
    SETDIJ:  VPU time    0.05: CPU time    0.05
    EDDAV :  VPU time    1.34: CPU time    1.38
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.27: CPU time    1.30
    MIXING:  VPU time    0.05: CPU time    0.05
    ------------------------------------------
      LOOP:  VPU time    5.24: CPU time    5.34

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.1390564E+00  (-0.4954046E-03)
 number of electron   11.9999998 magnetization    0.0805350
 augmentation part     0.2714849 magnetization    0.0804821

 Broyden mixing:
  rms(total) = 0.64852E-02    rms(broyden)= 0.64841E-02
  rms(prec ) = 0.72366E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8023
  5.9810  2.7623  2.0501  1.4191  0.9618  0.9618  0.7301  0.7301  0.6242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.36656935
  -V(xc)+E(xc)   XCENC  =        39.25233789
  PAW double counting   =       156.90916076     -159.60849101
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.39963942
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.83266978 eV

  energy without entropy =      -31.83266978  energy(sigma->0) =      -31.83266978


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




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


    POTLOK:  VPU time    3.00: CPU time    3.03
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time    1.43: CPU time    1.47
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.28: CPU time    1.33
    MIXING:  VPU time    0.05: CPU time    0.05
    ------------------------------------------
      LOOP:  VPU time    5.80: CPU time    5.96

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.7591938E-01  (-0.1068984E-03)
 number of electron   11.9999998 magnetization    0.0459690
 augmentation part     0.2714474 magnetization    0.0460170

 Broyden mixing:
  rms(total) = 0.31713E-02    rms(broyden)= 0.31711E-02
  rms(prec ) = 0.37846E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7800
  6.2108  3.0707  2.1393  1.3229  1.1589  0.9210  0.9210  0.7362  0.7006  0.6190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.28827663
  -V(xc)+E(xc)   XCENC  =        39.17110756
  PAW double counting   =       156.94977671     -159.64912398
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.47260417
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.90858917 eV

  energy without entropy =      -31.90858917  energy(sigma->0) =      -31.90858917


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




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  VPU time    2.97: CPU time    2.98
    SETDIJ:  VPU time    0.04: CPU time    0.05
    EDDAV :  VPU time    1.25: CPU time    1.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.26: CPU time    1.32
    MIXING:  VPU time    0.05: CPU time    0.05
    ------------------------------------------
      LOOP:  VPU time    5.57: CPU time    5.69

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.2756030E-01  (-0.3801730E-04)
 number of electron   11.9999998 magnetization    0.0220543
 augmentation part     0.2713911 magnetization    0.0220667

 Broyden mixing:
  rms(total) = 0.17636E-02    rms(broyden)= 0.17635E-02
  rms(prec ) = 0.22728E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8019
  6.4289  3.3210  2.2436  1.5424  1.5424  0.9421  0.9421  0.7958  0.7699  0.6753
  0.6175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.32277504
  -V(xc)+E(xc)   XCENC  =        39.14593860
  PAW double counting   =       157.08378514     -159.78337862
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.44025089
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.93614947 eV

  energy without entropy =      -31.93614947  energy(sigma->0) =      -31.93614947


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




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  VPU time    3.03: CPU time    3.04
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time    1.24: CPU time    1.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.26: CPU time    1.33
    MIXING:  VPU time    0.06: CPU time    0.06
    ------------------------------------------
      LOOP:  VPU time    5.62: CPU time    5.76

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.1498001E-01  (-0.1714920E-04)
 number of electron   11.9999998 magnetization    0.0122645
 augmentation part     0.2713627 magnetization    0.0122515

 Broyden mixing:
  rms(total) = 0.11349E-02    rms(broyden)= 0.11349E-02
  rms(prec ) = 0.15260E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7742
  6.5513  3.4692  2.2705  1.9957  1.3252  1.0612  0.9240  0.9240  0.7812  0.7051
  0.6155  0.6675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.31230843
  -V(xc)+E(xc)   XCENC  =        39.12955840
  PAW double counting   =       157.10164893     -159.80109649
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.44946324
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.95112948 eV

  energy without entropy =      -31.95112948  energy(sigma->0) =      -31.95112948


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




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  VPU time    3.04: CPU time    3.06
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.24: CPU time    1.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.27: CPU time    1.32
    MIXING:  VPU time    0.06: CPU time    0.06
    ------------------------------------------
      LOOP:  VPU time    5.64: CPU time    5.75

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.6828849E-02  (-0.5454812E-05)
 number of electron   11.9999998 magnetization    0.0023499
 augmentation part     0.2713741 magnetization    0.0023350

 Broyden mixing:
  rms(total) = 0.70380E-03    rms(broyden)= 0.70379E-03
  rms(prec ) = 0.10218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8167
  6.6191  3.7868  2.5374  2.1979  1.4638  1.4638  1.0137  0.9058  0.9058  0.7623
  0.6970  0.6154  0.6486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.28630271
  -V(xc)+E(xc)   XCENC  =        39.12080970
  PAW double counting   =       157.06633343     -159.76545417
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.47387592
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.95795833 eV

  energy without entropy =      -31.95795833  energy(sigma->0) =      -31.95795833


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  VPU time    3.48: CPU time    3.50
    SETDIJ:  VPU time    0.05: CPU time    0.05
    EDDAV :  VPU time    1.22: CPU time    1.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.24: CPU time    1.31
    MIXING:  VPU time    0.07: CPU time    0.07
    ------------------------------------------
      LOOP:  VPU time    6.06: CPU time    6.20

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.5814458E-02  (-0.8477551E-05)
 number of electron   11.9999998 magnetization    0.0000069
 augmentation part     0.2713905 magnetization    0.0000042

 Broyden mixing:
  rms(total) = 0.50563E-03    rms(broyden)= 0.50558E-03
  rms(prec ) = 0.67782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8238
  6.6609  4.3259  2.8886  2.2030  1.7459  1.3058  1.0535  0.9262  0.9262  0.8305
  0.7255  0.6973  0.6220  0.6220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.27589638
  -V(xc)+E(xc)   XCENC  =        39.11393850
  PAW double counting   =       157.05147357     -159.75039679
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.48342302
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.96377278 eV

  energy without entropy =      -31.96377278  energy(sigma->0) =      -31.96377278


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




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  VPU time    2.92: CPU time    2.94
    SETDIJ:  VPU time    0.04: CPU time    0.04
    EDDAV :  VPU time    1.24: CPU time    1.28
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.25: CPU time    1.31
    MIXING:  VPU time    0.06: CPU time    0.07
    ------------------------------------------
      LOOP:  VPU time    5.51: CPU time    5.63

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.1160547E-02  (-0.1576133E-05)
 number of electron   11.9999998 magnetization   -0.0020762
 augmentation part     0.2713764 magnetization   -0.0020766

 Broyden mixing:
  rms(total) = 0.26346E-03    rms(broyden)= 0.26342E-03
  rms(prec ) = 0.41092E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8657
  6.7342  4.8280  3.1544  2.2922  1.9022  1.4178  1.4178  1.0232  0.9090  0.9090
  0.7681  0.7115  0.6816  0.6164  0.6198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.29111374
  -V(xc)+E(xc)   XCENC  =        39.11309795
  PAW double counting   =       157.06616701     -159.76528813
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.46832776
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.96493333 eV

  energy without entropy =      -31.96493333  energy(sigma->0) =      -31.96493333


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  VPU time    2.94: CPU time    2.96
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.26: CPU time    1.29
    DOS   :  VPU time    0.00: CPU time    0.00
    CHARGE:  VPU time    1.28: CPU time    1.33
    MIXING:  VPU time    0.07: CPU time    0.07
    ------------------------------------------
      LOOP:  VPU time    5.58: CPU time    5.68

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.7446204E-03  (-0.1111727E-05)
 number of electron   11.9999998 magnetization   -0.0023018
 augmentation part     0.2713643 magnetization   -0.0022996

 Broyden mixing:
  rms(total) = 0.22984E-03    rms(broyden)= 0.22981E-03
  rms(prec ) = 0.30865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8827
  6.8416  5.4728  3.3978  2.3440  2.0443  1.5568  1.3576  1.0550  0.9128  0.9128
  0.8763  0.7556  0.7006  0.6665  0.6080  0.6202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.30716339
  -V(xc)+E(xc)   XCENC  =        39.11237955
  PAW double counting   =       157.07194173     -159.77125984
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.45210734
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.96567795 eV

  energy without entropy =      -31.96567795  energy(sigma->0) =      -31.96567795


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  VPU time    3.03: CPU time    3.05
    SETDIJ:  VPU time    0.03: CPU time    0.03
    EDDAV :  VPU time    1.24: CPU time    1.29
    DOS   :  VPU time    0.00: CPU time    0.00
    ------------------------------------------
      LOOP:  VPU time    4.30: CPU time    4.37

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.1918280E-04  (-0.1845904E-06)
 number of electron   11.9999998 magnetization   -0.0023018
 augmentation part     0.2713643 magnetization   -0.0022996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.08856998
  Ewald energy   TEWEN  =       375.04939851
  -1/2 Hartree   DENC   =      -648.30952255
  -V(xc)+E(xc)   XCENC  =        39.11225197
  PAW double counting   =       157.06547281     -159.76471562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -139.44971508
  atomic energy  EATOM  =       344.24256285
  ---------------------------------------------------
  free energy    TOTEN  =       -31.96569713 eV

  energy without entropy =      -31.96569713  energy(sigma->0) =      -31.96569713


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




 average (electrostatic) potential at core
  the test charge radii are     0.5201  0.6991
  (the norm of the test charge is              1.0000)
       1 -42.0357       2 -42.0358       3 -42.0357       4 -42.0358       5 -58.6134
       6 -58.6134
 
 
 
 E-fermi :  -6.6210     XC(G=0):  -0.1620     alpha+bet : -0.0455
   add alpha+bet to get absolut eigen values

 spin component 1

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7614      1.00000
      2     -14.1909      1.00000
      3     -11.4110      1.00000
      4     -10.1475      1.00000
      5      -8.4700      1.00000
      6      -6.7441      1.00000
      7      -1.0765      0.00000
      8      -0.2920      0.00000
      9       0.1173      0.00000
     10       0.1868      0.00000
     11       0.2364      0.00000
     12       0.3586      0.00000
     13       0.3701      0.00000
     14       0.4203      0.00000

 spin component 2

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.7614      1.00000
      2     -14.1908      1.00000
      3     -11.4110      1.00000
      4     -10.1476      1.00000
      5      -8.4700      1.00000
      6      -6.7441      1.00000
      7      -1.0781      0.00000
      8      -0.3459      0.00000
      9       0.0852      0.00000
     10       0.1254      0.00000
     11       0.1598      0.00000
     12       0.3093      0.00000
     13       0.3159      0.00000
     14       0.3475      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
 -2.348  -0.012   0.000   0.002   0.000
 -0.012   0.049   0.000   0.002   0.000
  0.000   0.000  -0.337   0.000   0.000
  0.002   0.002   0.000  -0.332   0.000
  0.000   0.000   0.000   0.000  -0.337
 pseudopotential strength for first ion, spin component:           2
 -2.348  -0.012   0.000   0.002   0.000
 -0.012   0.049   0.000   0.002   0.000
  0.000   0.000  -0.337   0.000   0.000
  0.002   0.002   0.000  -0.332   0.000
  0.000   0.000   0.000   0.000  -0.337
 total augmentation occupancy for first ion, spin component:           1
  1.749  -0.502   0.000  -0.312   0.009
 -0.502   0.192   0.000   0.101  -0.002
  0.000   0.000   0.010   0.000   0.000
 -0.312   0.101   0.000   0.058  -0.001
  0.009  -0.002   0.000  -0.001   0.008
 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


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.644   0.045   0.000   0.689
  2        0.644   0.045   0.000   0.689
  3        0.644   0.045   0.000   0.689
  4        0.644   0.045   0.000   0.689
  5        0.874   1.751   0.000   2.625
  6        0.874   1.751   0.000   2.625
------------------------------------------------
tot        4.322   3.682   0.000   8.005
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 


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


    CHARGE:  VPU time    1.27: CPU time    1.31
    FORLOC:  VPU time    0.05: CPU time    0.05
    FORNL :  VPU time    0.10: CPU time    0.11
    STRESS:  VPU time    0.34: CPU time    0.34
    FORHAR:  VPU time    0.40: CPU time    0.41
    MIXING:  VPU time    0.06: CPU time    0.07


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -31.965697 eV

  energy  without entropy=      -31.965697  energy(sigma->0) =      -31.965697
 

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction    X        Y        Z        XY       YZ       ZX
  --------------------------------------------------------------------------------------
  Alpha Z      0.09      0.09      0.09
  Ewald      257.96    -51.90    168.99      0.00      0.00    -61.99
  Hartree    283.05    142.46    222.82      0.00      0.00    -37.24
  E(xc)      -40.85    -42.02    -40.93      0.00      0.00     -0.07
  Local     -636.04   -207.77   -486.81      0.00      0.00     99.27
  n-local    -18.73    -16.98    -18.94      0.00      0.00     -0.18
  augment     -0.24     -0.12     -0.24      0.00      0.00      0.00
  Kinetic    154.67    176.17    154.93      0.00      0.00      0.22
  -------------------------------------------------------------------------------------
  Total       -0.09     -0.09     -0.09      0.00      0.00      0.00
  in kB       -0.02     -0.02     -0.02      0.00      0.00      0.00
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :     6840.00
      direct lattice vectors                 reciprocal lattice vectors
    18.000000000  0.000000000  0.000000000     0.055555556  0.000000000  0.000000000
     0.000000000 19.000000000  0.000000000     0.000000000  0.052631579  0.000000000
     0.000000000  0.000000000 20.000000000     0.000000000  0.000000000  0.050000000

  length of vectors
    18.000000000 19.000000000 20.000000000     0.055555556  0.052631579  0.050000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.891E+01 0.524E-13 -.592E+02   -.907E+01 0.228E-17 0.650E+02   0.162E+00 0.000E+00 -.572E+01   -.114E-03 -.424E-15 0.197E-03
   0.557E+02 -.506E-13 0.219E+02   -.607E+02 -.108E-18 -.246E+02   0.503E+01 0.283E-26 0.272E+01   -.246E-03 0.291E-14 -.187E-05
   -.891E+01 0.509E-13 0.592E+02   0.907E+01 -.294E-18 -.650E+02   -.162E+00 -.242E-26 0.572E+01   0.114E-03 0.810E-14 -.197E-03
   -.557E+02 -.315E-13 -.219E+02   0.607E+02 0.108E-17 0.246E+02   -.503E+01 0.000E+00 -.272E+01   0.246E-03 0.477E-14 0.187E-05
   0.873E+02 -.141E-11 -.505E+02   -.878E+02 -.604E-17 0.508E+02   0.465E+00 0.000E+00 -.269E+00   -.189E-03 0.147E-13 0.843E-04
   -.873E+02 0.853E-12 0.505E+02   0.878E+02 0.121E-16 -.508E+02   -.465E+00 0.000E+00 0.269E+00   0.189E-03 0.279E-13 -.843E-04
 -----------------------------------------------------------------------------------------------
   0.360E-10 -.541E-12 -.116E-10   0.000E+00 0.907E-17 0.711E-14   0.000E+00 0.404E-27 0.000E+00   0.258E-13 0.579E-13 0.692E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.38964      9.50000     11.42454         0.000855      0.000000     -0.002293
      7.46113      9.50000      9.81633         0.002449      0.000000      0.000548
      9.61036      9.50000      8.57546        -0.000855      0.000000      0.002293
     10.53887      9.50000     10.18367        -0.002449      0.000000     -0.000548
      8.42260      9.50000     10.33336        -0.001368      0.000000      0.000882
      9.57740      9.50000      9.66664         0.001368      0.000000     -0.000882
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


  FORCES: max atom, RMS     0.002509    0.002231
  FORCE total and by dimension    0.005465    0.002449
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.576E-06   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  VPU time  107.23: CPU time  109.40
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.644   0.045   0.000   0.689
  2        0.644   0.045   0.000   0.689
  3        0.644   0.045   0.000   0.689
  4        0.644   0.045   0.000   0.689
  5        0.874   1.751   0.000   2.625
  6        0.874   1.751   0.000   2.625
------------------------------------------------
tot        4.322   3.682   0.000   8.005
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
  3        0.000   0.000   0.000   0.000
  4        0.000   0.000   0.000   0.000
  5        0.000   0.000   0.000   0.000
  6        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      112.071
                            User time (sec):      111.399
                          System time (sec):        0.672
                         Elapsed time (sec):      114.304
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:       103480
                          Major page faults:          214
                 Voluntary context switches:        49745
