 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.06.14  22:46:19
 running on    1 nodes
 distr:  one band on    1 nodes,    1 groups


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


 INCAR:
 POTCAR:   PAW_GGA Fe 03Mar1998                   
 POTCAR:   PAW_GGA Fe 03Mar1998                   
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = 91                                                                  
   EATOM  =   595.5622 eV,   43.7726 Ry                                         
                                                                                
   TITEL  = PAW_GGA Fe 03Mar1998                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.907; ENMIN  =  200.930 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    -.007                                                            
   RMAX   =    2.817    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    core radius for depl-charge                             
   QCUT   =   -4.437; QGAM   =    8.875    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     2   .000     23  2.300                                                     
     2   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     0   .000     23  2.300                                                     
     1  -.200     23  2.300                                                     
     1   .000     23  2.300                                                     
     3   .000      7   .000                                                     
  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
 
 PAW_GGA Fe 03Mar1998                   :
 energy of atom  1       EATOM= -595.5622
 kinetic energy error for atom=    0.0345 (will be added to EATOM!!)
 
 
 POSCAR: Fe4                                     
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        7
   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 Dynamics algorithm
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.54   3 2.54   4 2.54   2 2.54   3 2.54   2 2.54   4 2.54   2 2.54
                             3 2.54   4 2.54   3 2.54   4 2.54
   2  0.000  0.500  0.500-   1 2.54   3 2.54   4 2.54   1 2.54   4 2.54   1 2.54   3 2.54   1 2.54
                             3 2.54   4 2.54   4 2.54   3 2.54
   3  0.500  0.000  0.500-   1 2.54   2 2.54   4 2.54   1 2.54   4 2.54   2 2.54   4 2.54   4 2.54
                             1 2.54   2 2.54   1 2.54   2 2.54
   4  0.500  0.500  0.000-   1 2.54   2 2.54   3 2.54   2 2.54   3 2.54   1 2.54   3 2.54   3 2.54
                             1 2.54   2 2.54   2 2.54   1 2.54
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.5850512422
  
  Lattice vectors:
  
 A1 = (   3.5850512422,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.5850512422,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.5850512422)
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5850512422
  
  Lattice vectors:
  
 A1 = (   1.7925256211,   1.7925256211,   0.0000000000)
 A2 = (   1.7925256211,   0.0000000000,  -1.7925256211)
 A3 = (   0.0000000000,   1.7925256211,  -1.7925256211)
 
   4 primitive cells build up your supercell.
 

Analysis of symmetry for initial positions (statically):

 Routine SETGRP: Setting up the symmetry group for a 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .

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

 Subroutine DYNSYM returns: Found 48 space group operations
 (whereof 48 operations were pure point group operations)
 out of a pool of 48 trial space group operations
 (whereof 48 operations were pure point group operations)
 and found also     4 'primitive' translations


The dynamic configuration has the point symmetry O_h .
 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  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   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     20
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   8000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   6384
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   40
   support grid    NGXF=    40 NGYF=   40 NGZF=   40
   ions per type =               4
 NGX,Y,Z   is equivalent  to a cutoff of   9.27,  9.27,  9.27 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  18.55, 18.55, 18.55 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    19 NGY =   19 NGZ =   19
 SYSTEM =  unknown system                          
 POSCAR =  Fe4                                     

 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  =      1    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  =  267.9 eV  19.69 Ry    4.44 a.u.   4.78  4.78  4.78*2*pi/ulx,y,z
   ENINI  =  267.9     initial cutoff
   ENAUG  =  511.4 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
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    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 =     10    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=  -0.294E-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 =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
   NELECT =      32.0000    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.13E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.52        77.74
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.449760  2.739649 28.596782  2.101804
  Thomas-Fermi vector in A             =   2.567450
 
 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   =     7    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



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


 Static calculation
 charge density and potential will be updated during run
 non-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            4
 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  :      267.91
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051242  0.000000000  0.000000000     0.278936041  0.000000000  0.000000000
     0.000000000  3.585051242  0.000000000     0.000000000  0.278936041  0.000000000
     0.000000000  0.000000000  3.585051242     0.000000000  0.000000000  0.278936041

  length of vectors
     3.585051242  3.585051242  3.585051242     0.278936041  0.278936041  0.278936041


 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.50000000  0.50000000
   0.50000000  0.00000000  0.50000000
   0.50000000  0.50000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  1.79252562  1.79252562
   1.79252562  0.00000000  1.79252562
   1.79252562  1.79252562  0.00000000
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:     461

 maximum and minimum number of plane-waves per node :     461    461

 maximum number of plane-waves:     461
 maximal index in each direction: 
   IXMAX=  4   IYMAX=  4   IZMAX=  4
   IXMIN= -4   IYMIN= -4   IZMIN= -4

 NGX is ok and might be reduce to  18
 NGY is ok and might be reduce to  18
 NGZ is ok and might be reduce to  18

 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  36111. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       95. kBytes
   fftplans  :     2284. kBytes
   grid      :     3500. kBytes
   one-center:       62. kBytes
   wavefun   :      170. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 40   NGY  = 40   NGZ  = 40)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron   32.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         6031 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.494
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.02: real time    0.01
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.44: real time    0.27
    SETDIJ:  cpu time    0.06: real time    0.06
     EDDAV:  cpu time    0.71: real time    0.19
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    0.52

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1651737E+03  (-0.9591640E+03)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -450.93868662
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.34142779
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.03998589
  eigenvalues    EBANDS =       369.51068397
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       165.17372736 eV

  energy without entropy =      165.21371325  energy(sigma->0) =      165.18705599


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




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


     EDDAV:  cpu time    0.42: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.43: real time    0.11

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1818071E+03  (-0.1733897E+03)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -450.93868662
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.34142779
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.00186604
  eigenvalues    EBANDS =       187.66548274
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -16.63335403 eV

  energy without entropy =      -16.63148799  energy(sigma->0) =      -16.63273201


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




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


     EDDAV:  cpu time    0.60: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.61: real time    0.15

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1131406E+02  (-0.1083541E+02)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -450.93868662
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.34142779
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.01853939
  eigenvalues    EBANDS =       176.36809379
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -27.94741632 eV

  energy without entropy =      -27.92887694  energy(sigma->0) =      -27.94123653


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




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


     EDDAV:  cpu time    0.47: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.48: real time    0.12

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.2716501E+00  (-0.2270856E+00)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -450.93868662
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.34142779
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.06157248
  eigenvalues    EBANDS =       176.13947682
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -28.21906638 eV

  energy without entropy =      -28.15749390  energy(sigma->0) =      -28.19854222


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




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


     EDDAV:  cpu time    0.54: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.16: real time    0.04
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.71: real time    0.18

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.5157473E-01  (-0.4869813E-01)
 number of electron   32.0000212 magnetization 
 augmentation part    12.7877355 magnetization 

 Broyden mixing:
  rms(total) = 0.25036E+01    rms(broyden)= 0.24994E+01
  rms(prec ) = 0.60713E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -450.93868662
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.34142779
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.06289333
  eigenvalues    EBANDS =       176.08922295
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -28.27064111 eV

  energy without entropy =      -28.20774777  energy(sigma->0) =      -28.24967666


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




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


    POTLOK:  cpu time    0.18: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.04
     EDDAV:  cpu time    0.52: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.35

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.9015850E+01  (-0.3140530E+02)
 number of electron   32.0000367 magnetization 
 augmentation part    19.9601681 magnetization 

 Broyden mixing:
  rms(total) = 0.20803E+01    rms(broyden)= 0.20705E+01
  rms(prec ) = 0.48665E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5470
  0.5470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -350.98371875
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.38251665
  PAW double counting   =      1838.41547230    -1856.62923783
  entropy T*S    EENTRO =        -0.12792689
  eigenvalues    EBANDS =        59.25946238
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -37.28649114 eV

  energy without entropy =      -37.15856425  energy(sigma->0) =      -37.24384884


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




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


    POTLOK:  cpu time    0.13: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.38: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.69: real time    0.31

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9428026E+01  (-0.2070042E+01)
 number of electron   32.0000279 magnetization 
 augmentation part    18.7664008 magnetization 

 Broyden mixing:
  rms(total) = 0.10414E+01    rms(broyden)= 0.10338E+01
  rms(prec ) = 0.24700E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176  0.7176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -393.54981484
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        11.56614145
  PAW double counting   =      1951.83800408    -1981.89061231
  entropy T*S    EENTRO =        -0.40445982
  eigenvalues    EBANDS =       121.18533496
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -27.85846547 eV

  energy without entropy =      -27.45400566  energy(sigma->0) =      -27.72364553


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




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


    POTLOK:  cpu time    0.16: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.38: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.72: real time    0.31

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1939882E+01  (-0.4216327E+00)
 number of electron   32.0000338 magnetization 
 augmentation part    18.1945252 magnetization 

 Broyden mixing:
  rms(total) = 0.62216E+00    rms(broyden)= 0.60963E+00
  rms(prec ) = 0.13802E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6217
  0.6704  0.6704  0.5243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -415.43877362
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        12.67171921
  PAW double counting   =      2032.67441219    -2065.55468753
  entropy T*S    EENTRO =        -0.18948725
  eigenvalues    EBANDS =       146.52129290
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -25.91858309 eV

  energy without entropy =      -25.72909584  energy(sigma->0) =      -25.85542068


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




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


    POTLOK:  cpu time    0.20: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.39: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.14: real time    0.04
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.78: real time    0.32

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4295155E+00  (-0.5248344E-01)
 number of electron   32.0000284 magnetization 
 augmentation part    18.4036833 magnetization 

 Broyden mixing:
  rms(total) = 0.74590E+00    rms(broyden)= 0.73906E+00
  rms(prec ) = 0.17558E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2312
  1.6269  1.6269  0.8355  0.8355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -407.22244995
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        12.23248398
  PAW double counting   =      1997.38507729    -2029.87948475
  entropy T*S    EENTRO =        -0.38091185
  eigenvalues    EBANDS =       138.12024571
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -26.34809856 eV

  energy without entropy =      -25.96718671  energy(sigma->0) =      -26.22112794


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




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


    POTLOK:  cpu time    0.23: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.50: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.34

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1204420E+00  (-0.1227685E-02)
 number of electron   32.0000321 magnetization 
 augmentation part    18.3839294 magnetization 

 Broyden mixing:
  rms(total) = 0.80358E+00    rms(broyden)= 0.80115E+00
  rms(prec ) = 0.18019E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4630
  3.0367  0.9634  0.9634  1.1757  1.1757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -407.77915368
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        12.22447462
  PAW double counting   =      1998.29199665    -2030.78527517
  entropy T*S    EENTRO =        -0.27427049
  eigenvalues    EBANDS =       138.69763046
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -26.22765659 eV

  energy without entropy =      -25.95338611  energy(sigma->0) =      -26.13623310


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




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


    POTLOK:  cpu time    0.23: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.38: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.31

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2276115E+01  (-0.5880131E+00)
 number of electron   32.0000348 magnetization 
 augmentation part    17.7503709 magnetization 

 Broyden mixing:
  rms(total) = 0.51268E+00    rms(broyden)= 0.50480E+00
  rms(prec ) = 0.76687E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1774
  2.2806  1.3833  0.9079  0.9079  0.7922  0.7922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -442.83866402
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.10249258
  PAW double counting   =      2198.25119541    -2227.45501211
  entropy T*S    EENTRO =        -0.09994524
  eigenvalues    EBANDS =       169.69145111
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -23.95154126 eV

  energy without entropy =      -23.85159602  energy(sigma->0) =      -23.91822618


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




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


    POTLOK:  cpu time    0.23: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.38: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.31

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1102628E+01  (-0.2406560E-01)
 number of electron   32.0000318 magnetization 
 augmentation part    17.7325290 magnetization 

 Broyden mixing:
  rms(total) = 0.32971E+00    rms(broyden)= 0.32598E+00
  rms(prec ) = 0.50314E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2606
  1.3404  1.3404  2.1192  1.6023  0.9479  0.9479  0.5262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -440.81039696
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.46335762
  PAW double counting   =      2183.75990209    -2214.06575062
  entropy T*S    EENTRO =        -0.24573576
  eigenvalues    EBANDS =       168.44751352
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -25.05416910 eV

  energy without entropy =      -24.80843333  energy(sigma->0) =      -24.97225718


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




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


    POTLOK:  cpu time    0.23: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.38: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.31

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.3290271E-01  (-0.1002730E-01)
 number of electron   32.0000331 magnetization 
 augmentation part    17.6414462 magnetization 

 Broyden mixing:
  rms(total) = 0.20464E+00    rms(broyden)= 0.20351E+00
  rms(prec ) = 0.29822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3669
  2.1951  2.1951  1.4351  1.4351  0.9040  0.9040  0.9336  0.9336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -445.09430165
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.58483901
  PAW double counting   =      2210.06352985    -2239.83310588
  entropy T*S    EENTRO =        -0.18175296
  eigenvalues    EBANDS =       171.97677881
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -25.08707181 eV

  energy without entropy =      -24.90531885  energy(sigma->0) =      -25.02648749


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




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


    POTLOK:  cpu time    0.23: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.38: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.31

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1342654E+00  (-0.1774053E-02)
 number of electron   32.0000313 magnetization 
 augmentation part    17.6399603 magnetization 

 Broyden mixing:
  rms(total) = 0.14652E+00    rms(broyden)= 0.14246E+00
  rms(prec ) = 0.20811E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2302
  2.1976  2.1976  1.4409  1.4409  0.9449  0.9449  0.8788  0.8788  0.1475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -444.89016141
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.41862038
  PAW double counting   =      2209.59204932    -2239.58949404
  entropy T*S    EENTRO =        -0.25632479
  eigenvalues    EBANDS =       172.10703232
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -25.22133722 eV

  energy without entropy =      -24.96501243  energy(sigma->0) =      -25.13589563


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




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


    POTLOK:  cpu time    0.23: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.38: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.01: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.31

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1447314E-01  (-0.1518652E-03)
 number of electron   32.0000321 magnetization 
 augmentation part    17.6321468 magnetization 

 Broyden mixing:
  rms(total) = 0.65863E-01    rms(broyden)= 0.65045E-01
  rms(prec ) = 0.94602E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3924
  2.7382  2.3947  1.4478  1.4478  1.3249  1.1271  0.8840  0.8840  0.9912  0.6841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -444.97249441
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.36508621
  PAW double counting   =      2209.95875576    -2239.98220819
  entropy T*S    EENTRO =        -0.22477419
  eigenvalues    EBANDS =       172.22288346
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -25.23581036 eV

  energy without entropy =      -25.01103617  energy(sigma->0) =      -25.16088563


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




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


    POTLOK:  cpu time    0.23: real time    0.14
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.38: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.32

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1717573E-01  (-0.2473177E-03)
 number of electron   32.0000312 magnetization 
 augmentation part    17.6347133 magnetization 

 Broyden mixing:
  rms(total) = 0.53699E-01    rms(broyden)= 0.50540E-01
  rms(prec ) = 0.73769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3261
  1.4568  1.4568  2.4243  1.9781  1.9781  1.1927  0.9333  0.9333  0.8258  0.8258
  0.5821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -444.81916268
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.31288111
  PAW double counting   =      2209.42396433    -2239.56028832
  entropy T*S    EENTRO =        -0.26143167
  eigenvalues    EBANDS =       172.25411013
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -25.25298609 eV

  energy without entropy =      -24.99155442  energy(sigma->0) =      -25.16584220


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




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


    POTLOK:  cpu time    0.23: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.30: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.73: real time    0.30

 eigenvalue-minimisations  :    28
 total energy-change (2. order) :-0.2071673E-02  (-0.5096135E-04)
 number of electron   32.0000315 magnetization 
 augmentation part    17.6318268 magnetization 

 Broyden mixing:
  rms(total) = 0.79414E-02    rms(broyden)= 0.64483E-02
  rms(prec ) = 0.94989E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3669
  2.4306  2.3241  2.3241  1.4439  1.4439  1.1318  1.1318  1.0910  0.8919  0.8919
  0.6486  0.6486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -444.81956948
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.28368391
  PAW double counting   =      2209.44451301    -2239.60030864
  entropy T*S    EENTRO =        -0.24691105
  eigenvalues    EBANDS =       172.28659348
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -25.25505776 eV

  energy without entropy =      -25.00814672  energy(sigma->0) =      -25.17275408


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




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


    POTLOK:  cpu time    0.23: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.25: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.15: real time    0.04
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.68: real time    0.28

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.2185616E-03  (-0.5970742E-05)
 number of electron   32.0000312 magnetization 
 augmentation part    17.6328487 magnetization 

 Broyden mixing:
  rms(total) = 0.14669E-01    rms(broyden)= 0.13564E-01
  rms(prec ) = 0.19875E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3648
  2.6296  1.4410  1.4410  2.0624  2.0624  1.4078  1.4078  1.0359  1.0359  0.8704
  0.8704  0.8764  0.6008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -444.79457644
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.28076288
  PAW double counting   =      2209.34592701    -2239.51761122
  entropy T*S    EENTRO =        -0.25834599
  eigenvalues    EBANDS =       172.29162643
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -25.25527633 eV

  energy without entropy =      -24.99693034  energy(sigma->0) =      -25.16916100


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




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


    POTLOK:  cpu time    0.23: real time    0.13
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    0.25: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.52: real time    0.24

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.6051834E-04  (-0.2236487E-05)
 number of electron   32.0000312 magnetization 
 augmentation part    17.6328487 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -444.78754398
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.27774491
  PAW double counting   =      2209.31146902    -2239.47351767
  entropy T*S    EENTRO =        -0.25124973
  eigenvalues    EBANDS =       172.27094063
  atomic energy  EATOM  =      2382.11075216
  ---------------------------------------------------
  free energy    TOTEN  =       -25.25521581 eV

  energy without entropy =      -25.00396608  energy(sigma->0) =      -25.17146590


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.2114       2 -41.2114       3 -41.2114       4 -41.2114
 
 
 
 E-fermi :   9.0055     XC(G=0): -12.8113     alpha+bet :-13.4542
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4700      2.00000
      2       2.6017      2.00000
      3       2.6017      2.00000
      4       2.6017      2.00000
      5       3.5701      2.00000
      6       3.5701      2.00000
      7       3.5701      2.00000
      8       6.1929      2.00000
      9       6.1929      2.00000
     10       6.1929      2.00000
     11       7.8621      2.00000
     12       7.8621      2.00000
     13       8.8907      1.81559
     14       8.8907      1.81559
     15       8.8907      1.81559
     16       9.0663      0.51066
     17       9.0663      0.51064
     18       9.0663      0.51064
     19       9.0663      0.51064
     20       9.0663      0.51064


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


 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
 
 pseudopotential strength for first ion, spin component:           1
 -3.419   0.000   0.000   0.000   0.000  -1.297   0.000   0.000
  0.000  -3.419   0.000   0.000   0.000   0.000  -1.297   0.000
  0.000   0.000  -3.290   0.000   0.000   0.000   0.000  -1.334
  0.000   0.000   0.000  -3.419   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.290   0.000   0.000   0.000
 -1.297   0.000   0.000   0.000   0.000   1.120   0.000   0.000
  0.000  -1.297   0.000   0.000   0.000   0.000   1.120   0.000
  0.000   0.000  -1.334   0.000   0.000   0.000   0.000   1.131
  0.000   0.000   0.000  -1.297   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.334   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  1.347   0.000   0.000   0.000   0.000   0.392   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.347   0.000   0.000   0.000   0.000   0.392   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.895   0.000   0.000   0.000   0.000   0.246   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.347   0.000   0.000   0.000   0.000   0.392   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.895   0.000   0.000   0.000   0.000   0.246   0.000   0.000   0.000   0.000   0.000   0.000
  0.392   0.000   0.000   0.000   0.000   0.328   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.392   0.000   0.000   0.000   0.000   0.328   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.246   0.000   0.000   0.000   0.000   0.604   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.392   0.000   0.000   0.000   0.000   0.328   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.246   0.000   0.000   0.000   0.000   0.604   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.267  -0.626   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.626   0.336   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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 ----------------------------------------



 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      Your highest band is occupied at some k-points! Unless you are         |
|      performing a calculation for an insulator or semiconductor, without    |
|      unoccupied bands, you have included TOO FEW BANDS!! Please increase    |
|      the parameter NBANDS in file 'INCAR' to ensure that the highest band   |
|      is unoccupied at all k-points. It is always recommended to             |
|      include a few unoccupied bands to accelerate the convergence of        |
|      molecular dynamics runs (even for insulators or semiconductors).       |
|      Because the presence of unoccupied bands improves wavefunction         |
|      prediction, and helps to suppress 'band-crossings.'                    |
|      Following all k-points will be listed (with the Fermi weights of       |
|      the highest band given in paranthesis) ... :                           |
|                                                                             |
|                          1       ( 0.25532)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.51064 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.255216 eV

  energy  without entropy=      -25.003966  energy(sigma->0) =      -25.171466
 
    CHARGE:  cpu time    0.11: real time    0.04
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.12: real time    0.12
    STRESS:  cpu time    0.36: real time    0.20
    FORCOR:  cpu time    0.14: real time    0.14
    FORHAR:  cpu time    0.03: real time    0.03
    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   238.48903   238.48903   238.48903
  Ewald    -785.73462  -785.73462  -785.73462     0.00000     0.00000     0.00000
  Hartree   148.25026   148.25026   148.25026     0.00000     0.00000     0.00000
  E(xc)    -160.29863  -160.29863  -160.29863     0.00000     0.00000     0.00000
  Local     250.65590   250.65590   250.65590     0.00000     0.00000     0.00000
  n-local  -149.91095  -149.69936  -149.42660    -0.24119     0.17226    -0.08229
  augment   142.18364   142.18360   142.18354     0.00006     0.00001     0.00002
  Kinetic   316.99716   316.19934   315.02970     0.38405    -0.27422     0.13109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05805    -0.05805    -0.05805     0.00000     0.00000     0.00000
  in kB      -2.01845    -2.01845    -2.01845     0.00000     0.00000     0.00000
  external pressure =       -2.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      267.91
  volume of cell :       46.08
      direct lattice vectors                 reciprocal lattice vectors
     3.585051242  0.000000000  0.000000000     0.278936041  0.000000000  0.000000000
     0.000000000  3.585051242  0.000000000     0.000000000  0.278936041  0.000000000
     0.000000000  0.000000000  3.585051242     0.000000000  0.000000000  0.278936041

  length of vectors
     3.585051242  3.585051242  3.585051242     0.278936041  0.278936041  0.278936041


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.343E-13 0.399E-13 -.386E-13   0.278E-14 -.610E-15 0.208E-15   0.169E-19 0.932E-20 0.000E+00   0.632E-14 0.122E-14 -.988E-14
   0.351E-13 -.626E-13 -.134E-12   0.324E-14 0.550E-14 0.320E-14   0.119E-19 0.000E+00 0.102E-19   0.176E-14 0.209E-13 0.861E-14
   -.605E-13 0.398E-13 0.331E-12   -.278E-14 -.633E-14 0.321E-14   -.129E-19 0.000E+00 0.161E-19   0.173E-13 0.986E-15 0.784E-14
   -.553E-13 -.251E-13 -.371E-12   -.233E-14 -.226E-15 -.591E-14   0.102E-19 -.178E-19 0.604E-20   0.150E-13 0.186E-13 -.119E-13
 -----------------------------------------------------------------------------------------------
   -.464E-13 -.809E-14 -.213E-12   0.909E-15 -.167E-14 0.715E-15   0.260E-19 -.847E-20 0.323E-19   0.404E-13 0.418E-13 -.535E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.79253      1.79253         0.000000      0.000000      0.000000
      1.79253      0.00000      1.79253         0.000000      0.000000      0.000000
      1.79253      1.79253      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.33: real time    0.17


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
     LOOP+:  cpu time   15.46: real time    6.19
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  36111. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :       95. kBytes
   fftplans  :     2284. kBytes
   grid      :     3500. kBytes
   one-center:       62. kBytes
   wavefun   :      170. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       16.150
                            User time (sec):       16.058
                          System time (sec):        0.092
                         Elapsed time (sec):        6.727
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:         4871
                          Major page faults:            0
                 Voluntary context switches:          350
