 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.06.14  22:45:06
 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=    0.0239 (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 Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.55   3 2.55   4 2.55   2 2.55   3 2.55   2 2.55   4 2.55   2 2.55
                             3 2.55   4 2.55   3 2.55   4 2.55
   2  0.000  0.500  0.500-   1 2.55   3 2.55   4 2.55   1 2.55   4 2.55   1 2.55   3 2.55   1 2.55
                             3 2.55   4 2.55   4 2.55   3 2.55
   3  0.500  0.000  0.500-   1 2.55   2 2.55   4 2.55   1 2.55   4 2.55   2 2.55   4 2.55   4 2.55
                             1 2.55   2 2.55   1 2.55   2 2.55
   4  0.500  0.500  0.000-   1 2.55   2 2.55   3 2.55   2 2.55   3 2.55   1 2.55   3 2.55   3 2.55
                             1 2.55   2 2.55   2 2.55   1 2.55
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     3.6022259145
  
  Lattice vectors:
  
 A1 = (   3.6022259145,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.6022259145,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.6022259145)
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6022259145
  
  Lattice vectors:
  
 A1 = (   1.8011129573,   1.8011129573,   0.0000000000)
 A2 = (   1.8011129573,   0.0000000000,  -1.8011129573)
 A3 = (   0.0000000000,   1.8011129573,  -1.8011129573)
 
   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 =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10733
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               4
 NGX,Y,Z   is equivalent  to a cutoff of  11.08, 11.08, 11.08 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.15, 22.15, 22.15 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    21 NGY =   21 NGZ =   21
 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  =  334.9 eV  24.61 Ry    4.96 a.u.   5.37  5.37  5.37*2*pi/ulx,y,z
   ENINI  =  334.9     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    =    191    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    191    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.297E-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 = 0.0010     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.               =      11.69        78.86
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.442848  2.726587 28.324744  2.081810
  Thomas-Fermi vector in A             =   2.561322
 
 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



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


 conjugate gradient relaxation of ions
 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  :      334.88
  volume of cell :       46.74
      direct lattice vectors                 reciprocal lattice vectors
     3.602225915  0.000000000  0.000000000     0.277606131  0.000000000  0.000000000
     0.000000000  3.602225915  0.000000000     0.000000000  0.277606131  0.000000000
     0.000000000  0.000000000  3.602225915     0.000000000  0.000000000  0.277606131

  length of vectors
     3.602225915  3.602225915  3.602225915     0.277606131  0.277606131  0.277606131


 
 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  1.80111296  1.80111296
   1.80111296  0.00000000  1.80111296
   1.80111296  1.80111296  0.00000000
 


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


 k-point  1 :  0.00000.00000.0000  plane waves:     619

 maximum and minimum number of plane-waves per node :     619    619

 maximum number of plane-waves:     619
 maximal index in each direction: 
   IXMAX=  5   IYMAX=  5   IZMAX=  5
   IXMIN= -5   IYMIN= -5   IZMIN= -5

 NGX is ok and might be reduce to  22
 NGY is ok and might be reduce to  22
 NGZ is ok and might be reduce to  22

 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  40345. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      128. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       62. kBytes
   wavefun   :      221. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY = 11   NGZ = 11
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   1331 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        10251 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.492
 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    0.52: real time    0.35
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    0.57

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1971829E+03  (-0.1007662E+04)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -455.34964827
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18398861
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =         0.03805759
  eigenvalues    EBANDS =       398.12413739
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       197.18293008 eV

  energy without entropy =      197.14487250  energy(sigma->0) =      197.17024422


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




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


     EDDAV:  cpu time    0.65: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.65: real time    0.16

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2083086E+03  (-0.2019573E+03)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -455.34964827
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18398861
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.02350090
  eigenvalues    EBANDS =       189.87714134
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -11.12562445 eV

  energy without entropy =      -11.10212355  energy(sigma->0) =      -11.11779081


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




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


     EDDAV:  cpu time    0.93: real time    0.23
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.23

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.1660287E+02  (-0.1558238E+02)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -455.34964827
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18398861
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.01536474
  eigenvalues    EBANDS =       173.26613308
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -27.72849655 eV

  energy without entropy =      -27.71313181  energy(sigma->0) =      -27.72337497


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




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


     EDDAV:  cpu time    0.83: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.21

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.4656808E+00  (-0.4258216E+00)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -455.34964827
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18398861
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.05536911
  eigenvalues    EBANDS =       172.84045663
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -28.19417737 eV

  energy without entropy =      -28.13880826  energy(sigma->0) =      -28.17572100


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




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


     EDDAV:  cpu time    0.84: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    0.29

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1021596E+00  (-0.9204789E-01)
 number of electron   32.0000031 magnetization 
 augmentation part    12.8066683 magnetization 

 Broyden mixing:
  rms(total) = 0.24917E+01    rms(broyden)= 0.24899E+01
  rms(prec ) = 0.60380E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -455.34964827
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.18398861
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.06838265
  eigenvalues    EBANDS =       172.75131062
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -28.29633692 eV

  energy without entropy =      -28.22795427  energy(sigma->0) =      -28.27354271


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.81: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    0.59

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.9110056E+01  (-0.3127240E+02)
 number of electron   32.0000049 magnetization 
 augmentation part    20.0116248 magnetization 

 Broyden mixing:
  rms(total) = 0.21025E+01    rms(broyden)= 0.20995E+01
  rms(prec ) = 0.49009E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5426
  0.5426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -355.03251756
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.22612138
  PAW double counting   =      1832.45598287    -1850.49556784
  entropy T*S    EENTRO =        -0.10814921
  eigenvalues    EBANDS =        55.26468966
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -37.40639303 eV

  energy without entropy =      -37.29824381  energy(sigma->0) =      -37.37034329


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9546974E+01  (-0.2150111E+01)
 number of electron   32.0000045 magnetization 
 augmentation part    18.7790202 magnetization 

 Broyden mixing:
  rms(total) = 0.10360E+01    rms(broyden)= 0.10320E+01
  rms(prec ) = 0.24595E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  0.7009  0.7009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -397.96143220
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        11.44036391
  PAW double counting   =      1944.56946185    -1974.69566817
  entropy T*S    EENTRO =        -0.42239985
  eigenvalues    EBANDS =       117.92720751
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -27.85941927 eV

  energy without entropy =      -27.43701942  energy(sigma->0) =      -27.71861932


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1883807E+01  (-0.3834076E+00)
 number of electron   32.0000045 magnetization 
 augmentation part    18.2211576 magnetization 

 Broyden mixing:
  rms(total) = 0.66144E+00    rms(broyden)= 0.65524E+00
  rms(prec ) = 0.14441E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5475
  0.6546  0.6546  0.3332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -418.74786322
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        12.47964704
  PAW double counting   =      2020.01066038    -2052.79027815
  entropy T*S    EENTRO =        -0.18188055
  eigenvalues    EBANDS =       141.97105424
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.97561257 eV

  energy without entropy =      -25.79373203  energy(sigma->0) =      -25.91498572


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




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


    POTLOK:  cpu time    0.38: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2606948E+00  (-0.2307300E-01)
 number of electron   32.0000044 magnetization 
 augmentation part    18.3685717 magnetization 

 Broyden mixing:
  rms(total) = 0.70014E+00    rms(broyden)= 0.69522E+00
  rms(prec ) = 0.16523E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1600
  1.5155  1.5155  0.9149  0.6941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -413.37181914
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        12.20932770
  PAW double counting   =      1997.82337904    -2030.44912176
  entropy T*S    EENTRO =        -0.41119107
  eigenvalues    EBANDS =       136.68007017
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -26.23630738 eV

  energy without entropy =      -25.82511632  energy(sigma->0) =      -26.09924369


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1211439E+01  (-0.2061411E+00)
 number of electron   32.0000044 magnetization 
 augmentation part    17.9676863 magnetization 

 Broyden mixing:
  rms(total) = 0.62360E+00    rms(broyden)= 0.62300E+00
  rms(prec ) = 0.10914E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3426
  2.8764  0.8956  1.0390  1.0390  0.8631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -432.06809482
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.16513714
  PAW double counting   =      2096.43898566    -2128.36328440
  entropy T*S    EENTRO =        -0.33580890
  eigenvalues    EBANDS =       154.85514877
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.02486887 eV

  energy without entropy =      -24.68905997  energy(sigma->0) =      -24.91293257


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2523092E+01  (-0.3949688E+00)
 number of electron   32.0000041 magnetization 
 augmentation part    17.6146275 magnetization 

 Broyden mixing:
  rms(total) = 0.74154E+00    rms(broyden)= 0.70121E+00
  rms(prec ) = 0.99475E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2167
  2.8904  0.9433  1.0564  1.0564  0.8379  0.5156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -453.81812224
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.34042724
  PAW double counting   =      2205.58641451    -2237.14937302
  entropy T*S    EENTRO =        -0.29275315
  eigenvalues    EBANDS =       176.54858173
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -22.50177726 eV

  energy without entropy =      -22.20902411  energy(sigma->0) =      -22.40419287


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1301622E+01  (-0.3380006E-01)
 number of electron   32.0000042 magnetization 
 augmentation part    17.5330398 magnetization 

 Broyden mixing:
  rms(total) = 0.14343E+01    rms(broyden)= 0.14305E+01
  rms(prec ) = 0.20355E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4533
  3.0106  1.0514  2.0968  1.2176  0.9176  0.9396  0.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -456.62177885
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        16.25551853
  PAW double counting   =      2204.71007119    -2237.28764167
  entropy T*S    EENTRO =        -0.44819360
  eigenvalues    EBANDS =       180.90882168
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -21.20015504 eV

  energy without entropy =      -20.75196145  energy(sigma->0) =      -21.05075718


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1412558E+01  (-0.8355684E-01)
 number of electron   32.0000040 magnetization 
 augmentation part    17.5375674 magnetization 

 Broyden mixing:
  rms(total) = 0.13244E+01    rms(broyden)= 0.13106E+01
  rms(prec ) = 0.18701E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2046
  1.0414  2.5772  1.9621  1.1173  0.9629  0.9369  0.9369  0.1021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -457.76425935
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        18.08004464
  PAW double counting   =      2195.18070839    -2228.38684796
  entropy T*S    EENTRO =        -0.09205181
  eigenvalues    EBANDS =       181.91176129
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -19.78759712 eV

  energy without entropy =      -19.69554531  energy(sigma->0) =      -19.75691319


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.5878599E+01  (-0.7238686E+00)
 number of electron   32.0000043 magnetization 
 augmentation part    17.5663658 magnetization 

 Broyden mixing:
  rms(total) = 0.11634E+01    rms(broyden)= 0.11111E+01
  rms(prec ) = 0.15841E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3928
  2.3351  2.6669  2.4349  1.1050  1.0374  0.8904  0.8904  0.7685  0.4067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -450.24855372
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.34388706
  PAW double counting   =      2188.33220218    -2220.39108158
  entropy T*S    EENTRO =        -0.08739934
  eigenvalues    EBANDS =       171.10170111
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.66619661 eV

  energy without entropy =      -25.57879727  energy(sigma->0) =      -25.63706350


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1115344E+01  (-0.7462329E-01)
 number of electron   32.0000043 magnetization 
 augmentation part    17.6375137 magnetization 

 Broyden mixing:
  rms(total) = 0.51868E+00    rms(broyden)= 0.51596E+00
  rms(prec ) = 0.73354E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3236
  2.8262  2.8262  1.0807  1.2574  1.2574  0.9816  0.9816  0.9238  0.5504  0.5504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -450.41317758
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.88662422
  PAW double counting   =      2203.48783660    -2233.06911819
  entropy T*S    EENTRO =        -0.15065004
  eigenvalues    EBANDS =       169.42458505
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -24.55085226 eV

  energy without entropy =      -24.40020223  energy(sigma->0) =      -24.50063558


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.80: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    0.58

 eigenvalue-minimisations  :    56
 total energy-change (2. order) : 0.1496361E+00  (-0.3095726E+00)
 number of electron   32.0000040 magnetization 
 augmentation part    16.0276797 magnetization 

 Broyden mixing:
  rms(total) = 0.11059E+01    rms(broyden)= 0.11042E+01
  rms(prec ) = 0.22698E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3043
  2.5149  2.2171  2.2171  1.3503  1.1498  1.1246  1.1246  0.8136  0.8136  0.5110
  0.5110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -452.92225113
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.68314857
  PAW double counting   =      2212.43209721    -2241.54448411
  entropy T*S    EENTRO =         0.08703756
  eigenvalues    EBANDS =       170.58018803
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -24.40121619 eV

  energy without entropy =      -24.48825375  energy(sigma->0) =      -24.43022871


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4369523E+00  (-0.6477265E-01)
 number of electron   32.0000042 magnetization 
 augmentation part    17.0760243 magnetization 

 Broyden mixing:
  rms(total) = 0.86494E+00    rms(broyden)= 0.86490E+00
  rms(prec ) = 0.13057E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4426
  4.1630  2.5040  2.2110  2.2110  1.0983  1.0202  1.0202  0.8712  0.8712  0.4819
  0.4819  0.3773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -443.53291564
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.35656200
  PAW double counting   =      2186.61124210    -2216.72327002
  entropy T*S    EENTRO =        -0.10388974
  eigenvalues    EBANDS =       163.14495970
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -23.96426391 eV

  energy without entropy =      -23.86037417  energy(sigma->0) =      -23.92963400


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.9189236E+00  (-0.9246646E-02)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4236574 magnetization 

 Broyden mixing:
  rms(total) = 0.50868E+00    rms(broyden)= 0.50787E+00
  rms(prec ) = 0.72112E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3404
  4.2238  2.5079  2.2018  2.2018  1.0982  1.0201  1.0201  0.8708  0.8708  0.4811
  0.4811  0.3526  0.0955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -440.40545519
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.37345308
  PAW double counting   =      2180.33655209    -2211.07237724
  entropy T*S    EENTRO =        -0.19176764
  eigenvalues    EBANDS =       160.79335965
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -24.88318755 eV

  energy without entropy =      -24.69141992  energy(sigma->0) =      -24.81926501


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4096750E+00  (-0.9618754E-02)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4681818 magnetization 

 Broyden mixing:
  rms(total) = 0.12366E+00    rms(broyden)= 0.11608E+00
  rms(prec ) = 0.16227E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3606
  4.6094  1.0978  2.4045  1.4783  1.4783  1.6508  1.6508  0.7973  0.7973  0.7848
  0.6551  0.6551  0.4946  0.4946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.49935202
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.71594260
  PAW double counting   =      2175.82349600    -2207.01516150
  entropy T*S    EENTRO =        -0.29430753
  eigenvalues    EBANDS =       160.69347227
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29286250 eV

  energy without entropy =      -24.99855497  energy(sigma->0) =      -25.19475999


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1087202E-01  (-0.7218692E-03)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4370983 magnetization 

 Broyden mixing:
  rms(total) = 0.76086E-01    rms(broyden)= 0.76080E-01
  rms(prec ) = 0.11822E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3785
  4.9071  2.5865  1.0989  1.4003  1.6530  1.6530  1.2806  1.2806  0.9301  0.7707
  0.7707  0.6771  0.6771  0.4956  0.4956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.59968739
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.60212616
  PAW double counting   =      2174.39179403    -2205.60063382
  entropy T*S    EENTRO =        -0.27718362
  eigenvalues    EBANDS =       160.91854648
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28199048 eV

  energy without entropy =      -25.00480686  energy(sigma->0) =      -25.18959594


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.7173089E-02  (-0.8489590E-04)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4643739 magnetization 

 Broyden mixing:
  rms(total) = 0.31950E-01    rms(broyden)= 0.31935E-01
  rms(prec ) = 0.50955E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3561
  4.3377  1.0980  2.5666  1.7571  1.7571  1.6965  1.6965  1.1314  0.8712  0.8712
  0.8236  0.8236  0.6381  0.6381  0.4957  0.4957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.51686012
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.62103570
  PAW double counting   =      2174.06933761    -2205.22855566
  entropy T*S    EENTRO =        -0.27672996
  eigenvalues    EBANDS =       160.75956117
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28916357 eV

  energy without entropy =      -25.01243361  energy(sigma->0) =      -25.19692025


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6395103E-06  (-0.2109979E-03)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4445970 magnetization 

 Broyden mixing:
  rms(total) = 0.25314E-01    rms(broyden)= 0.23632E-01
  rms(prec ) = 0.46341E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2775
  4.3377  1.0980  2.5662  1.7501  1.7501  1.7054  1.7054  1.1341  0.8688  0.8688
  0.8236  0.8236  0.6379  0.6379  0.4957  0.4957  0.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.74508089
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.68135561
  PAW double counting   =      2175.38806346    -2206.39830093
  entropy T*S    EENTRO =        -0.25317122
  eigenvalues    EBANDS =       160.75492337
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28916293 eV

  energy without entropy =      -25.03599171  energy(sigma->0) =      -25.20477252


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.49: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    0.51

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.3255168E-02  (-0.3022454E-04)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4720719 magnetization 

 Broyden mixing:
  rms(total) = 0.55616E-01    rms(broyden)= 0.55581E-01
  rms(prec ) = 0.78230E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3474
  4.2505  1.0980  2.5775  2.1249  2.1249  1.6989  1.6989  1.1375  1.1375  1.0018
  0.8545  0.8545  0.7113  0.7113  0.6405  0.6405  0.4947  0.4947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.64724290
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.69900377
  PAW double counting   =      2175.31703456    -2206.31725498
  entropy T*S    EENTRO =        -0.26129611
  eigenvalues    EBANDS =       160.64080022
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28590776 eV

  energy without entropy =      -25.02461165  energy(sigma->0) =      -25.19880906


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.53: real time    0.14
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    0.52

 eigenvalue-minimisations  :    32
 total energy-change (2. order) :-0.4013961E-02  (-0.5465015E-04)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4469191 magnetization 

 Broyden mixing:
  rms(total) = 0.30297E-01    rms(broyden)= 0.30252E-01
  rms(prec ) = 0.52504E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3300
  4.2355  3.0579  1.0980  2.3241  1.7419  1.7419  1.7675  1.1164  1.1164  0.9230
  0.9230  0.4949  0.4949  0.7272  0.7272  0.7628  0.7628  0.6873  0.5673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.78696740
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.68140048
  PAW double counting   =      2175.61602931    -2206.61666506
  entropy T*S    EENTRO =        -0.26706224
  eigenvalues    EBANDS =       160.80029551
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28992173 eV

  energy without entropy =      -25.02285949  energy(sigma->0) =      -25.20090098


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.02: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    0.49

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.8651042E-03  (-0.1458185E-04)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4675114 magnetization 

 Broyden mixing:
  rms(total) = 0.11910E-01    rms(broyden)= 0.11730E-01
  rms(prec ) = 0.18764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2711
  4.2394  1.0980  2.6923  1.8591  1.8591  1.9904  1.9904  1.1782  1.1782  0.9227
  0.8475  0.8475  0.7200  0.7200  0.6137  0.6137  0.4922  0.4922  0.5341  0.5341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.68806589
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.66293358
  PAW double counting   =      2175.12755841    -2206.13450666
  entropy T*S    EENTRO =        -0.26985596
  eigenvalues    EBANDS =       160.72810202
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29078683 eV

  energy without entropy =      -25.02093086  energy(sigma->0) =      -25.20083484


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.1015389E-04  (-0.3730611E-05)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4675114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.72922100
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.66408077
  PAW double counting   =      2175.10915433    -2206.10194680
  entropy T*S    EENTRO =        -0.26755277
  eigenvalues    EBANDS =       160.75164081
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29079698 eV

  energy without entropy =      -25.02324421  energy(sigma->0) =      -25.20161273


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.7315       2 -41.7315       3 -41.7315       4 -41.7315
 
 
 
 E-fermi :   8.4870     XC(G=0): -12.7815     alpha+bet :-13.2627
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5533      2.00000
      2       2.3938      2.00000
      3       2.3938      2.00000
      4       2.3938      2.00000
      5       3.2839      2.00000
      6       3.2839      2.00000
      7       3.2839      2.00000
      8       5.7916      2.00000
      9       5.7916      2.00000
     10       5.7916      2.00000
     11       7.3925      2.00000
     12       7.3925      2.00000
     13       8.3791      1.78243
     14       8.3791      1.78243
     15       8.3791      1.78243
     16       8.5421      0.55281
     17       8.5421      0.55281
     18       8.5421      0.55281
     19       8.5421      0.55280
     20       8.5577      0.44149


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


 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
 -3.761   0.000   0.000   0.000   0.000  -1.193   0.000   0.000
  0.000  -3.761   0.000   0.000   0.000   0.000  -1.193   0.000
  0.000   0.000  -3.630   0.000   0.000   0.000   0.000  -1.231
  0.000   0.000   0.000  -3.761   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.630   0.000   0.000   0.000
 -1.193   0.000   0.000   0.000   0.000   1.088   0.000   0.000
  0.000  -1.193   0.000   0.000   0.000   0.000   1.088   0.000
  0.000   0.000  -1.231   0.000   0.000   0.000   0.000   1.100
  0.000   0.000   0.000  -1.193   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.231   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  1.304   0.000   0.000   0.000   0.000   0.354   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.304   0.000   0.000   0.000   0.000   0.354   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.876   0.000   0.000   0.000   0.000   0.199   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.304   0.000   0.000   0.000   0.000   0.354   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.876   0.000   0.000   0.000   0.000   0.199   0.000   0.000   0.000   0.000   0.000   0.000
  0.354   0.000   0.000   0.000   0.000   0.283   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.354   0.000   0.000   0.000   0.000   0.283   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.199   0.000   0.000   0.000   0.000   0.564   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.354   0.000   0.000   0.000   0.000   0.283   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.199   0.000   0.000   0.000   0.000   0.564   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.244  -0.592   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.592   0.306   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000


------------------------ 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       ( 0.22074)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.44149 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.290797 eV

  energy  without entropy=      -25.023244  energy(sigma->0) =      -25.201613
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.21: real time    0.21
    STRESS:  cpu time    0.61: real time    0.36
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.02: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   235.09406   235.09406   235.09406
  Ewald    -781.98840  -781.98840  -781.98840     0.00000     0.00000     0.00000
  Hartree   146.26109   146.26109   146.26109     0.00000     0.00000     0.00000
  E(xc)    -159.37257  -159.37257  -159.37257     0.00000     0.00000     0.00000
  Local     245.98746   245.98746   245.98746     0.00000     0.00000     0.00000
  n-local  -143.74227  -144.35249  -141.53911     0.36348     0.20555    -0.25895
  augment   143.95990   143.95990   143.95993     0.00004     0.00003     0.00003
  Kinetic   306.80048   311.80601   316.88240    -0.58098    -0.32875     0.41361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.44011    -1.44011    -1.44011     0.00000     0.00000     0.00000
  in kB     -49.36207   -49.36207   -49.36207     0.00000     0.00000     0.00000
  external pressure =      -49.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.74
      direct lattice vectors                 reciprocal lattice vectors
     3.602225915  0.000000000  0.000000000     0.277606131  0.000000000  0.000000000
     0.000000000  3.602225915  0.000000000     0.000000000  0.277606131  0.000000000
     0.000000000  0.000000000  3.602225915     0.000000000  0.000000000  0.277606131

  length of vectors
     3.602225915  3.602225915  3.602225915     0.277606131  0.277606131  0.277606131


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.187E-13 0.129E-13 -.136E-12   -.305E-14 -.407E-14 0.331E-14   -.169E-20 -.847E-21 0.000E+00   -.287E-13 -.213E-13 0.150E-13
   0.190E-13 0.254E-12 0.105E-12   -.255E-14 0.656E-14 0.321E-14   0.678E-20 0.000E+00 0.000E+00   -.290E-13 -.285E-13 0.260E-13
   0.265E-12 0.150E-13 -.200E-11   0.227E-14 -.602E-14 0.316E-14   0.678E-20 -.127E-20 0.000E+00   -.619E-13 -.324E-13 0.161E-13
   0.263E-12 -.107E-11 -.177E-11   0.277E-14 0.460E-14 -.893E-14   -.169E-20 0.000E+00 0.678E-20   -.577E-13 -.260E-13 0.441E-13
 -----------------------------------------------------------------------------------------------
   0.566E-12 -.787E-12 -.379E-11   -.569E-15 0.107E-14 0.756E-15   0.102E-19 -.212E-20 0.678E-20   -.177E-12 -.108E-12 0.101E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.80111      1.80111         0.000000      0.000000      0.000000
      1.80111      0.00000      1.80111         0.000000      0.000000      0.000000
      1.80111      1.80111      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.44: real time    0.30


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.00
     LOOP+:  cpu time   33.59: real time   14.01
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1902657E+01  (-0.1893070E+01)
 number of electron   31.9999888 magnetization 
 augmentation part    15.8117058 magnetization 

 Broyden mixing:
  rms(total) = 0.11002E+01    rms(broyden)= 0.11000E+01
  rms(prec ) = 0.25658E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -447.35721542
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        15.65348991
  PAW double counting   =      2174.60256106    -2205.59325632
  entropy T*S    EENTRO =        -0.14954536
  eigenvalues    EBANDS =       193.14600239
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -27.19344400 eV

  energy without entropy =      -27.04389864  energy(sigma->0) =      -27.14359555


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8377426E+00  (-0.1707437E+01)
 number of electron   31.9999885 magnetization 
 augmentation part    18.3936735 magnetization 

 Broyden mixing:
  rms(total) = 0.62523E+00    rms(broyden)= 0.62458E+00
  rms(prec ) = 0.15237E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6417
  0.6417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -404.41853921
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.38414064
  PAW double counting   =      2130.30278311    -2155.74623967
  entropy T*S    EENTRO =        -0.25959465
  eigenvalues    EBANDS =       147.87722863
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -26.35570141 eV

  energy without entropy =      -26.09610675  energy(sigma->0) =      -26.26916985


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1024757E+01  (-0.2685771E+00)
 number of electron   31.9999881 magnetization 
 augmentation part    17.9893697 magnetization 

 Broyden mixing:
  rms(total) = 0.28469E+00    rms(broyden)= 0.28418E+00
  rms(prec ) = 0.70874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.6592  0.6592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -420.24168921
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.16862980
  PAW double counting   =      2168.37783191    -2198.34347398
  entropy T*S    EENTRO =        -0.16238271
  eigenvalues    EBANDS =       168.36562046
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.33094397 eV

  energy without entropy =      -25.16856126  energy(sigma->0) =      -25.27681640


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7080105E-01  (-0.2306530E-01)
 number of electron   31.9999886 magnetization 
 augmentation part    17.3700387 magnetization 

 Broyden mixing:
  rms(total) = 0.99130E-01    rms(broyden)= 0.98898E-01
  rms(prec ) = 0.18564E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1478
  0.5305  0.5305  2.3825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -424.42466809
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.37015577
  PAW double counting   =      2183.45696973    -2214.21207252
  entropy T*S    EENTRO =        -0.27147071
  eigenvalues    EBANDS =       173.31642315
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.26014292 eV

  energy without entropy =      -24.98867222  energy(sigma->0) =      -25.16965269


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




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


    POTLOK:  cpu time    0.37: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3392530E-02  (-0.2439802E-02)
 number of electron   31.9999884 magnetization 
 augmentation part    17.3470233 magnetization 

 Broyden mixing:
  rms(total) = 0.75757E-01    rms(broyden)= 0.75555E-01
  rms(prec ) = 0.17798E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1180
  2.5554  0.5658  0.5658  0.7850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -424.30421252
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.28807092
  PAW double counting   =      2214.35690614    -2246.58901025
  entropy T*S    EENTRO =        -0.24975050
  eigenvalues    EBANDS =       174.73672607
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.25675039 eV

  energy without entropy =      -25.00699990  energy(sigma->0) =      -25.17350023


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1524080E-01  (-0.4145662E-02)
 number of electron   31.9999885 magnetization 
 augmentation part    17.8020652 magnetization 

 Broyden mixing:
  rms(total) = 0.17741E+00    rms(broyden)= 0.17727E+00
  rms(prec ) = 0.43118E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0624
  2.5445  1.3614  0.5188  0.5188  0.3684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -422.04951799
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.17049269
  PAW double counting   =      2211.26925942    -2243.14474502
  entropy T*S    EENTRO =        -0.22150223
  eigenvalues    EBANDS =       172.19950218
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.27199120 eV

  energy without entropy =      -25.05048897  energy(sigma->0) =      -25.19815712


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1129587E-01  (-0.3858927E-03)
 number of electron   31.9999883 magnetization 
 augmentation part    17.6918231 magnetization 

 Broyden mixing:
  rms(total) = 0.11421E+00    rms(broyden)= 0.11411E+00
  rms(prec ) = 0.27749E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2571
  2.7703  2.3827  0.9667  0.5402  0.5402  0.3423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -422.92294233
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.21336218
  PAW double counting   =      2213.45684596    -2245.25295484
  entropy T*S    EENTRO =        -0.21996990
  eigenvalues    EBANDS =       172.96044385
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.26069532 eV

  energy without entropy =      -25.04072543  energy(sigma->0) =      -25.18737203


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5155887E-02  (-0.2238132E-03)
 number of electron   31.9999885 magnetization 
 augmentation part    17.5983494 magnetization 

 Broyden mixing:
  rms(total) = 0.60272E-01    rms(broyden)= 0.60217E-01
  rms(prec ) = 0.14632E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0796
  2.5618  1.7074  0.9361  0.9361  0.5455  0.5455  0.3245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -423.63751516
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.24952101
  PAW double counting   =      2215.28317013    -2246.99285010
  entropy T*S    EENTRO =        -0.24295753
  eigenvalues    EBANDS =       173.58057246
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.25553944 eV

  energy without entropy =      -25.01258191  energy(sigma->0) =      -25.17455359


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1618244E-02  (-0.1064095E-03)
 number of electron   31.9999884 magnetization 
 augmentation part    17.5174836 magnetization 

 Broyden mixing:
  rms(total) = 0.15269E-01    rms(broyden)= 0.15049E-01
  rms(prec ) = 0.35968E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2722
  2.5091  2.3143  2.3143  0.9914  0.5398  0.5398  0.6523  0.3166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -424.15866915
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.27504533
  PAW double counting   =      2216.51968845    -2248.14174100
  entropy T*S    EENTRO =        -0.24256210
  eigenvalues    EBANDS =       173.98979751
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.25392119 eV

  energy without entropy =      -25.01135910  energy(sigma->0) =      -25.17306716


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.41: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    0.49

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.1284215E-03  (-0.1006276E-04)
 number of electron   31.9999885 magnetization 
 augmentation part    17.4954385 magnetization 

 Broyden mixing:
  rms(total) = 0.36305E-02    rms(broyden)= 0.33003E-02
  rms(prec ) = 0.63354E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1761
  2.8855  2.5307  1.6873  0.9769  0.7349  0.5419  0.5419  0.3101  0.3760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -424.29734077
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.28208173
  PAW double counting   =      2216.83675278    -2248.45721625
  entropy T*S    EENTRO =        -0.25103229
  eigenvalues    EBANDS =       174.12844228
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.25379277 eV

  energy without entropy =      -25.00276048  energy(sigma->0) =      -25.17011534


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.1453064E-04  (-0.1424668E-05)
 number of electron   31.9999885 magnetization 
 augmentation part    17.4954385 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       247.78205971
  Ewald energy   TEWEN  =     -2387.43070229
  -1/2 Hartree   DENC   =      -424.32282404
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.28307939
  PAW double counting   =      2216.90237253    -2248.51325023
  entropy T*S    EENTRO =        -0.24691314
  eigenvalues    EBANDS =       174.13923750
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.25377824 eV

  energy without entropy =      -25.00686510  energy(sigma->0) =      -25.17147386


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.2156       2 -41.2156       3 -41.2156       4 -41.2156
 
 
 
 E-fermi :   9.1399     XC(G=0): -13.0701     alpha+bet :-13.9785
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.3138      2.00000
      2       2.6124      2.00000
      3       2.6124      2.00000
      4       2.6124      2.00000
      5       3.5386      2.00000
      6       3.5386      2.00000
      7       3.5386      2.00000
      8       6.2313      2.00000
      9       6.2313      2.00000
     10       6.2313      2.00000
     11       7.9586      2.00000
     12       7.9586      2.00000
     13       9.0237      1.82268
     14       9.0237      1.82268
     15       9.0237      1.82268
     16       9.1986      0.52671
     17       9.1986      0.52671
     18       9.1986      0.52671
     19       9.1986      0.52671
     20       9.2130      0.42513


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


 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
 -3.431   0.000   0.000   0.000   0.000  -1.290   0.000   0.000
  0.000  -3.431   0.000   0.000   0.000   0.000  -1.290   0.000
  0.000   0.000  -3.293   0.000   0.000   0.000   0.000  -1.329
  0.000   0.000   0.000  -3.431   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.293   0.000   0.000   0.000
 -1.290   0.000   0.000   0.000   0.000   1.116   0.000   0.000
  0.000  -1.290   0.000   0.000   0.000   0.000   1.116   0.000
  0.000   0.000  -1.329   0.000   0.000   0.000   0.000   1.128
  0.000   0.000   0.000  -1.290   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.329   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  1.316   0.000   0.000   0.000   0.000   0.399   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.316   0.000   0.000   0.000   0.000   0.399   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.904   0.000   0.000   0.000   0.000   0.221   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.316   0.000   0.000   0.000   0.000   0.399   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.904   0.000   0.000   0.000   0.000   0.221   0.000   0.000   0.000   0.000   0.000   0.000
  0.399   0.000   0.000   0.000   0.000   0.330   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.399   0.000   0.000   0.000   0.000   0.330   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.221   0.000   0.000   0.000   0.000   0.650   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.399   0.000   0.000   0.000   0.000   0.330   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.221   0.000   0.000   0.000   0.000   0.650   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.310  -0.644   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.644   0.342   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.038   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.038   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.038   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000


------------------------ 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       ( 0.21257)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.42513 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.253778 eV

  energy  without entropy=      -25.006865  energy(sigma->0) =      -25.171474
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.22: real time    0.22
    STRESS:  cpu time    0.64: real time    0.38
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    MIXING:  cpu time    0.03: real time    0.01

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   247.78206   247.78206   247.78206
  Ewald    -795.81058  -795.81058  -795.81058     0.00000     0.00000     0.00000
  Hartree   141.41521   141.41521   141.41521     0.00000     0.00000     0.00000
  E(xc)    -160.24943  -160.24943  -160.24943     0.00000     0.00000     0.00000
  Local     253.44986   253.44986   253.44986     0.00000     0.00000     0.00000
  n-local  -143.09427  -143.55791  -140.81350     0.34154     0.19313    -0.24335
  augment   143.45847   143.45847   143.45843     0.00006     0.00010     0.00009
  Kinetic   309.49173   314.34748   319.48207    -0.54347    -0.30749     0.38697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.99744     1.99744     1.99744     0.00000     0.00000     0.00000
  in kB      72.16059    72.16059    72.16059     0.00000     0.00000     0.00000
  external pressure =       72.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       44.35
      direct lattice vectors                 reciprocal lattice vectors
     3.539660001  0.000000000  0.000000000     0.282513010  0.000000000  0.000000000
     0.000000000  3.539660001  0.000000000     0.000000000  0.282513010  0.000000000
     0.000000000  0.000000000  3.539660001     0.000000000  0.000000000  0.282513010

  length of vectors
     3.539660001  3.539660001  3.539660001     0.282513010  0.282513010  0.282513010


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.257E-13 0.123E-13 -.135E-12   -.924E-14 -.375E-14 -.616E-14   0.169E-20 -.180E-20 -.339E-20   -.149E-13 -.335E-13 0.143E-13
   0.252E-13 0.241E-12 0.953E-13   -.998E-14 0.251E-14 0.326E-14   -.119E-19 0.978E-25 0.847E-21   -.153E-13 -.323E-13 0.228E-13
   0.251E-12 0.117E-13 -.201E-11   0.108E-13 -.264E-14 0.323E-14   -.508E-20 -.508E-20 0.339E-20   -.384E-13 -.262E-13 0.231E-13
   0.249E-12 -.107E-11 -.174E-11   0.100E-13 0.362E-14 0.223E-15   -.508E-20 0.508E-20 0.000E+00   -.227E-13 -.273E-13 0.441E-13
 -----------------------------------------------------------------------------------------------
   0.551E-12 -.804E-12 -.379E-11   0.158E-14 -.255E-15 0.545E-15   -.203E-19 -.180E-20 0.847E-21   -.913E-13 -.119E-12 0.104E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.76983      1.76983         0.000000      0.000000      0.000000
      1.76983      0.00000      1.76983         0.000000      0.000000      0.000000
      1.76983      1.76983      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.3701874E-01 0.370E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.4146652E+02-0.415E+02


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


    POTLOK:  cpu time    0.46: real time    0.30


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
 Steepest descent step on ions:
 trial-energy change:    0.037019  1 .order    0.014520   -0.075038    0.104079
  (g-gl).g = 0.750E-01      g.g   = 0.750E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.179E-60   g(Stress)= 0.750E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.27029  (harmonic =   0.41893) maximal distance =0.00000000
 next E    =   -25.300494   (d E  =  -0.00970)


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.00
     LOOP+:  cpu time   15.52: real time    7.20
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.6475901E+00  (-0.9881464E+00)
 number of electron   32.0000004 magnetization 
 augmentation part    18.1528033 magnetization 

 Broyden mixing:
  rms(total) = 0.52791E+00    rms(broyden)= 0.52771E+00
  rms(prec ) = 0.11888E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.43640351
  Ewald energy   TEWEN  =     -2357.02945154
  -1/2 Hartree   DENC   =      -418.92511331
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        12.84750257
  PAW double counting   =      2216.90246950    -2248.52146284
  entropy T*S    EENTRO =        -0.25913211
  eigenvalues    EBANDS =       148.49423904
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.90138287 eV

  energy without entropy =      -25.64225076  energy(sigma->0) =      -25.81500550


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.4192013E+00  (-0.4382419E+00)
 number of electron   32.0000000 magnetization 
 augmentation part    16.3642648 magnetization 

 Broyden mixing:
  rms(total) = 0.58511E+00    rms(broyden)= 0.58466E+00
  rms(prec ) = 0.14376E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4756
  0.4756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.43640351
  Ewald energy   TEWEN  =     -2357.02945154
  -1/2 Hartree   DENC   =      -438.84861144
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.91538330
  PAW double counting   =      2228.33079072    -2262.81377876
  entropy T*S    EENTRO =        -0.21731367
  eigenvalues    EBANDS =       170.59123396
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.48218161 eV

  energy without entropy =      -25.26486794  energy(sigma->0) =      -25.40974372


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.6850026E-02  (-0.1076570E+00)
 number of electron   32.0000004 magnetization 
 augmentation part    17.9685662 magnetization 

 Broyden mixing:
  rms(total) = 0.33324E+00    rms(broyden)= 0.33257E+00
  rms(prec ) = 0.76803E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1308
  0.3261  1.9355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.43640351
  Ewald energy   TEWEN  =     -2357.02945154
  -1/2 Hartree   DENC   =      -427.73327976
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.35765763
  PAW double counting   =      2200.42746458    -2232.74109584
  entropy T*S    EENTRO =        -0.24499176
  eigenvalues    EBANDS =       157.89879927
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.47533159 eV

  energy without entropy =      -25.23033983  energy(sigma->0) =      -25.39366767


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1712007E+00  (-0.5139166E-01)
 number of electron   32.0000001 magnetization 
 augmentation part    17.2758795 magnetization 

 Broyden mixing:
  rms(total) = 0.11052E+00    rms(broyden)= 0.10899E+00
  rms(prec ) = 0.25855E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9639
  2.0564  0.5282  0.3072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.43640351
  Ewald energy   TEWEN  =     -2357.02945154
  -1/2 Hartree   DENC   =      -435.76783044
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81134515
  PAW double counting   =      2193.24129331    -2225.32048089
  entropy T*S    EENTRO =        -0.25155681
  eigenvalues    EBANDS =       165.42298448
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.30413091 eV

  energy without entropy =      -25.05257410  energy(sigma->0) =      -25.22027864


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




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


    POTLOK:  cpu time    0.37: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.7385814E-02  (-0.5293599E-03)
 number of electron   32.0000003 magnetization 
 augmentation part    17.4331263 magnetization 

 Broyden mixing:
  rms(total) = 0.29146E-01    rms(broyden)= 0.25909E-01
  rms(prec ) = 0.56844E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1218
  2.5337  1.2835  0.3681  0.3018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.43640351
  Ewald energy   TEWEN  =     -2357.02945154
  -1/2 Hartree   DENC   =      -435.27664753
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79439871
  PAW double counting   =      2189.86226342    -2221.67857777
  entropy T*S    EENTRO =        -0.28770432
  eigenvalues    EBANDS =       164.72940811
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29674510 eV

  energy without entropy =      -25.00904078  energy(sigma->0) =      -25.20084366


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.61: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.8523445E-03  (-0.5449342E-03)
 number of electron   32.0000002 magnetization 
 augmentation part    17.5458004 magnetization 

 Broyden mixing:
  rms(total) = 0.43478E-01    rms(broyden)= 0.42497E-01
  rms(prec ) = 0.95706E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4080
  2.8751  2.5191  1.0326  0.3250  0.2879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.43640351
  Ewald energy   TEWEN  =     -2357.02945154
  -1/2 Hartree   DENC   =      -435.04525099
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79063259
  PAW double counting   =      2184.87153584    -2216.07146769
  entropy T*S    EENTRO =        -0.24464594
  eigenvalues    EBANDS =       163.84318914
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29589275 eV

  energy without entropy =      -25.05124682  energy(sigma->0) =      -25.21434411


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.53

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.1283064E-02  (-0.1241340E-03)
 number of electron   32.0000003 magnetization 
 augmentation part    17.4747616 magnetization 

 Broyden mixing:
  rms(total) = 0.88302E-02    rms(broyden)= 0.58537E-02
  rms(prec ) = 0.97097E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3206
  3.0449  2.5399  1.1745  0.5790  0.3162  0.2691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.43640351
  Ewald energy   TEWEN  =     -2357.02945154
  -1/2 Hartree   DENC   =      -435.49800074
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81557159
  PAW double counting   =      2185.69647654    -2216.88588728
  entropy T*S    EENTRO =        -0.27554853
  eigenvalues    EBANDS =       164.29266444
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29460969 eV

  energy without entropy =      -25.01906116  energy(sigma->0) =      -25.20276018


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.49: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.95: real time    0.43

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.6112547E-04  (-0.1764754E-04)
 number of electron   32.0000003 magnetization 
 augmentation part    17.4747616 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.43640351
  Ewald energy   TEWEN  =     -2357.02945154
  -1/2 Hartree   DENC   =      -435.44657682
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81311930
  PAW double counting   =      2185.38023239    -2216.50170304
  entropy T*S    EENTRO =        -0.25666314
  eigenvalues    EBANDS =       164.15692847
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29454856 eV

  energy without entropy =      -25.03788542  energy(sigma->0) =      -25.20899418


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.6007       2 -41.6007       3 -41.6007       4 -41.6007
 
 
 
 E-fermi :   8.6546     XC(G=0): -12.8594     alpha+bet :-13.4513
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4921      2.00000
      2       2.4484      2.00000
      3       2.4484      2.00000
      4       2.4484      2.00000
      5       3.3494      2.00000
      6       3.3494      2.00000
      7       3.3494      2.00000
      8       5.9046      2.00000
      9       5.9046      2.00000
     10       5.9046      2.00000
     11       7.5358      2.00000
     12       7.5358      2.00000
     13       8.5424      1.80341
     14       8.5424      1.80341
     15       8.5424      1.80341
     16       8.7109      0.54379
     17       8.7109      0.54378
     18       8.7109      0.54378
     19       8.7109      0.54378
     20       8.7292      0.41462


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


 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
 -3.677   0.000   0.000   0.000   0.000  -1.218   0.000   0.000
  0.000  -3.677   0.000   0.000   0.000   0.000  -1.218   0.000
  0.000   0.000  -3.547   0.000   0.000   0.000   0.000  -1.255
  0.000   0.000   0.000  -3.677   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.547   0.000   0.000   0.000
 -1.218   0.000   0.000   0.000   0.000   1.095   0.000   0.000
  0.000  -1.218   0.000   0.000   0.000   0.000   1.095   0.000
  0.000   0.000  -1.255   0.000   0.000   0.000   0.000   1.107
  0.000   0.000   0.000  -1.218   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.255   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  1.312   0.000   0.000   0.000   0.000   0.363   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.312   0.000   0.000   0.000   0.000   0.363   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.875   0.000   0.000   0.000   0.000   0.208   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.312   0.000   0.000   0.000   0.000   0.363   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.875   0.000   0.000   0.000   0.000   0.208   0.000   0.000   0.000   0.000   0.000   0.000
  0.363   0.000   0.000   0.000   0.000   0.296   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.363   0.000   0.000   0.000   0.000   0.296   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.208   0.000   0.000   0.000   0.000   0.585   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.363   0.000   0.000   0.000   0.000   0.296   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.208   0.000   0.000   0.000   0.000   0.585   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.261  -0.605   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.605   0.315   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.037   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.037   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.037   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000


------------------------ 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       ( 0.20731)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.41462 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.294549 eV

  energy  without entropy=      -25.037885  energy(sigma->0) =      -25.208994
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.21: real time    0.21
    STRESS:  cpu time    0.62: real time    0.36
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    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   238.43640   238.43640   238.43640
  Ewald    -785.67683  -785.67683  -785.67683     0.00000     0.00000     0.00000
  Hartree   145.33291   145.33291   145.33291     0.00000     0.00000     0.00000
  E(xc)    -159.55548  -159.55548  -159.55548     0.00000     0.00000     0.00000
  Local     248.34807   248.34807   248.34807     0.00000     0.00000     0.00000
  n-local  -143.34138  -143.91834  -141.24612     0.35508     0.20078    -0.25301
  augment   144.01665   144.01664   144.01674    -0.00011    -0.00011    -0.00011
  Kinetic   307.69007   312.59099   317.31598    -0.56867    -0.32169     0.40499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.59882     0.59882     0.59882     0.00000     0.00000     0.00000
  in kB      20.81750    20.81750    20.81750     0.00000     0.00000     0.00000
  external pressure =       20.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.09
      direct lattice vectors                 reciprocal lattice vectors
     3.585314963  0.000000000  0.000000000     0.278915524  0.000000000  0.000000000
     0.000000000  3.585314963  0.000000000     0.000000000  0.278915524  0.000000000
     0.000000000  0.000000000  3.585314963     0.000000000  0.000000000  0.278915524

  length of vectors
     3.585314963  3.585314963  3.585314963     0.278915524  0.278915524  0.278915524


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.135E-13 0.126E-13 -.120E-12   0.175E-14 -.101E-13 -.658E-14   0.169E-20 -.116E-19 -.169E-20   -.439E-13 -.371E-13 -.535E-14
   0.141E-13 0.255E-12 0.115E-12   0.169E-14 0.666E-14 0.284E-14   0.424E-20 0.169E-20 0.169E-20   -.402E-13 -.255E-13 0.177E-13
   0.266E-12 0.131E-13 -.200E-11   -.199E-14 -.755E-14 0.283E-14   0.593E-20 0.424E-20 -.169E-20   -.135E-13 -.209E-13 0.263E-13
   0.264E-12 -.106E-11 -.175E-11   -.205E-14 0.924E-14 0.148E-15   0.593E-20 -.508E-20 -.169E-20   -.120E-13 -.298E-13 0.342E-13
 -----------------------------------------------------------------------------------------------
   0.557E-12 -.784E-12 -.376E-11   -.606E-15 -.178E-14 -.763E-15   0.178E-19 -.107E-19 -.339E-20   -.110E-12 -.113E-12 0.729E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.79266      1.79266         0.000000      0.000000      0.000000
      1.79266      0.00000      1.79266         0.000000      0.000000      0.000000
      1.79266      1.79266      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.4077032E-01-0.408E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3040125E+02 0.304E+02


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


    POTLOK:  cpu time    0.46: real time    0.30


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.00
     LOOP+:  cpu time   11.72: real time    5.58
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1869954E-01  (-0.1106268E-01)
 number of electron   32.0000016 magnetization 
 augmentation part    17.7919962 magnetization 

 Broyden mixing:
  rms(total) = 0.17764E+00    rms(broyden)= 0.17752E+00
  rms(prec ) = 0.42220E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       237.44823963
  Ewald energy   TEWEN  =     -2353.76882476
  -1/2 Hartree   DENC   =      -434.91443929
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.66129432
  PAW double counting   =      2185.54347851    -2216.69165664
  entropy T*S    EENTRO =        -0.23742109
  eigenvalues    EBANDS =       161.49285777
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.31330922 eV

  energy without entropy =      -25.07588814  energy(sigma->0) =      -25.23416886


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2031282E+00  (-0.1637469E+00)
 number of electron   32.0000013 magnetization 
 augmentation part    16.2177524 magnetization 

 Broyden mixing:
  rms(total) = 0.68495E+00    rms(broyden)= 0.68485E+00
  rms(prec ) = 0.16596E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2058
  0.2058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       237.44823963
  Ewald energy   TEWEN  =     -2353.76882476
  -1/2 Hartree   DENC   =      -442.19059645
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.03828696
  PAW double counting   =      2197.02188922    -2229.08154807
  entropy T*S    EENTRO =        -0.21009320
  eigenvalues    EBANDS =       169.07304691
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.51643744 eV

  energy without entropy =      -25.30634424  energy(sigma->0) =      -25.44640637


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2213788E+00  (-0.7361798E-01)
 number of electron   32.0000015 magnetization 
 augmentation part    17.5460745 magnetization 

 Broyden mixing:
  rms(total) = 0.41319E-01    rms(broyden)= 0.39938E-01
  rms(prec ) = 0.91235E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.1922  1.1162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       237.44823963
  Ewald energy   TEWEN  =     -2353.76882476
  -1/2 Hartree   DENC   =      -436.38110005
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.73962765
  PAW double counting   =      2185.40489775    -2216.64576534
  entropy T*S    EENTRO =        -0.27286243
  eigenvalues    EBANDS =       163.02756657
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29505866 eV

  energy without entropy =      -25.02219623  energy(sigma->0) =      -25.20410452


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.57: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    0.53

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.3622561E-03  (-0.7424489E-04)
 number of electron   32.0000015 magnetization 
 augmentation part    17.4819862 magnetization 

 Broyden mixing:
  rms(total) = 0.17787E-01    rms(broyden)= 0.16562E-01
  rms(prec ) = 0.23728E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9310
  2.3742  0.2303  0.1886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       237.44823963
  Ewald energy   TEWEN  =     -2353.76882476
  -1/2 Hartree   DENC   =      -436.69831596
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.75860198
  PAW double counting   =      2184.45795111    -2215.61673892
  entropy T*S    EENTRO =        -0.25669187
  eigenvalues    EBANDS =       163.22792006
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29469640 eV

  energy without entropy =      -25.03800454  energy(sigma->0) =      -25.20913245


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




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


    POTLOK:  cpu time    0.37: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.23: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    0.48

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.3238949E-03  (-0.7898968E-05)
 number of electron   32.0000015 magnetization 
 augmentation part    17.4780792 magnetization 

 Broyden mixing:
  rms(total) = 0.61803E-02    rms(broyden)= 0.37401E-02
  rms(prec ) = 0.61387E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9324
  2.5228  0.6850  0.1926  0.3292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       237.44823963
  Ewald energy   TEWEN  =     -2353.76882476
  -1/2 Hartree   DENC   =      -436.73579771
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.76303321
  PAW double counting   =      2184.07763377    -2215.24444654
  entropy T*S    EENTRO =        -0.27418391
  eigenvalues    EBANDS =       163.28681148
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29437251 eV

  energy without entropy =      -25.02018860  energy(sigma->0) =      -25.20297787


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.2305276E-04  (-0.9505143E-05)
 number of electron   32.0000015 magnetization 
 augmentation part    17.4780792 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       237.44823963
  Ewald energy   TEWEN  =     -2353.76882476
  -1/2 Hartree   DENC   =      -436.77224101
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.76847734
  PAW double counting   =      2182.42964365    -2213.49398871
  entropy T*S    EENTRO =        -0.26180890
  eigenvalues    EBANDS =       163.20294488
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29439556 eV

  energy without entropy =      -25.03258666  energy(sigma->0) =      -25.20712593


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.6369       2 -41.6369       3 -41.6369       4 -41.6369
 
 
 
 E-fermi :   8.6069     XC(G=0): -12.8362     alpha+bet :-13.3955
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5103      2.00000
      2       2.4333      2.00000
      3       2.4333      2.00000
      4       2.4333      2.00000
      5       3.3314      2.00000
      6       3.3314      2.00000
      7       3.3314      2.00000
      8       5.8727      2.00000
      9       5.8727      2.00000
     10       5.8727      2.00000
     11       7.4959      2.00000
     12       7.4959      2.00000
     13       8.4967      1.79376
     14       8.4967      1.79376
     15       8.4967      1.79376
     16       8.6629      0.54663
     17       8.6629      0.54663
     18       8.6629      0.54663
     19       8.6629      0.54663
     20       8.6789      0.43218


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


 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
 -3.700   0.000   0.000   0.000   0.000  -1.211   0.000   0.000
  0.000  -3.700   0.000   0.000   0.000   0.000  -1.211   0.000
  0.000   0.000  -3.570   0.000   0.000   0.000   0.000  -1.248
  0.000   0.000   0.000  -3.700   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.570   0.000   0.000   0.000
 -1.211   0.000   0.000   0.000   0.000   1.093   0.000   0.000
  0.000  -1.211   0.000   0.000   0.000   0.000   1.093   0.000
  0.000   0.000  -1.248   0.000   0.000   0.000   0.000   1.105
  0.000   0.000   0.000  -1.211   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.248   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  1.311   0.000   0.000   0.000   0.000   0.361   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.311   0.000   0.000   0.000   0.000   0.361   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.875   0.000   0.000   0.000   0.000   0.206   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.311   0.000   0.000   0.000   0.000   0.361   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.875   0.000   0.000   0.000   0.000   0.206   0.000   0.000   0.000   0.000   0.000   0.000
  0.361   0.000   0.000   0.000   0.000   0.293   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.361   0.000   0.000   0.000   0.000   0.293   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.206   0.000   0.000   0.000   0.000   0.579   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.361   0.000   0.000   0.000   0.000   0.293   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.206   0.000   0.000   0.000   0.000   0.579   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.256  -0.602   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.602   0.313   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000


------------------------ 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       ( 0.21609)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.43218 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.294396 eV

  energy  without entropy=      -25.032587  energy(sigma->0) =      -25.207126
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.21: real time    0.21
    STRESS:  cpu time    0.62: real time    0.36
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    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   237.44824   237.44824   237.44824
  Ewald    -784.58995  -784.58995  -784.58995     0.00000     0.00000     0.00000
  Hartree   145.44288   145.44288   145.44288     0.00000     0.00000     0.00000
  E(xc)    -159.51651  -159.51651  -159.51651     0.00000     0.00000     0.00000
  Local     247.51879   247.51879   247.51879     0.00000     0.00000     0.00000
  n-local  -143.47513  -144.05708  -141.29129     0.35814     0.20250    -0.25520
  augment   143.90090   143.90091   143.90085     0.00006     0.00006     0.00007
  Kinetic   307.34291   312.29780   317.28730    -0.57247    -0.32381     0.40773
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.42750    -0.42750    -0.42750     0.00000     0.00000     0.00000
  in kB     -14.79990   -14.79990   -14.79990     0.00000     0.00000     0.00000
  external pressure =      -14.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.28
      direct lattice vectors                 reciprocal lattice vectors
     3.590281625  0.000000000  0.000000000     0.278529682  0.000000000  0.000000000
     0.000000000  3.590281625  0.000000000     0.000000000  0.278529682  0.000000000
     0.000000000  0.000000000  3.590281625     0.000000000  0.000000000  0.278529682

  length of vectors
     3.590281625  3.590281625  3.590281625     0.278529682  0.278529682  0.278529682


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.137E-13 0.140E-13 -.134E-12   0.861E-14 -.339E-14 -.129E-14   -.118E-25 -.413E-20 0.762E-20   -.383E-13 -.345E-13 0.209E-13
   0.132E-13 0.238E-12 0.952E-13   0.845E-14 0.923E-14 0.267E-14   -.339E-20 -.847E-20 0.127E-20   -.341E-13 -.329E-13 0.293E-13
   0.237E-12 0.136E-13 -.201E-11   -.875E-14 -.889E-14 0.270E-14   0.381E-20 -.762E-20 0.339E-20   -.194E-13 -.291E-13 0.186E-13
   0.239E-12 -.108E-11 -.175E-11   -.891E-14 0.373E-14 -.542E-14   -.254E-20 -.484E-25 0.339E-20   -.225E-13 -.315E-13 0.316E-13
 -----------------------------------------------------------------------------------------------
   0.503E-12 -.819E-12 -.380E-11   -.600E-15 0.679E-15 -.134E-14   -.212E-20 -.202E-19 0.157E-19   -.114E-12 -.128E-12 0.100E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.79514      1.79514         0.000000      0.000000      0.000000
      1.79514      0.00000      1.79514         0.000000      0.000000      0.000000
      1.79514      1.79514      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1529992E-03 0.153E-03
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3260627E+01 0.326E+01


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


    POTLOK:  cpu time    0.46: real time    0.30


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.00
     LOOP+:  cpu time    8.78: real time    4.43
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2052605E-01  (-0.1614674E-01)
 number of electron   32.0000003 magnetization 
 augmentation part    17.0667201 magnetization 

 Broyden mixing:
  rms(total) = 0.22700E+00    rms(broyden)= 0.22700E+00
  rms(prec ) = 0.54341E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.36443120
  Ewald energy   TEWEN  =     -2356.79227031
  -1/2 Hartree   DENC   =      -437.31049887
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.91330505
  PAW double counting   =      2182.30380046    -2213.39137653
  entropy T*S    EENTRO =        -0.28501610
  eigenvalues    EBANDS =       165.72956423
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.31489856 eV

  energy without entropy =      -25.02988246  energy(sigma->0) =      -25.21989319


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.1870724E+00  (-0.6649022E-01)
 number of electron   32.0000004 magnetization 
 augmentation part    18.0151578 magnetization 

 Broyden mixing:
  rms(total) = 0.33540E+00    rms(broyden)= 0.33534E+00
  rms(prec ) = 0.80874E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4037
  0.4037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.36443120
  Ewald energy   TEWEN  =     -2356.79227031
  -1/2 Hartree   DENC   =      -428.01368329
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.43428414
  PAW double counting   =      2166.53424314    -2196.45050789
  entropy T*S    EENTRO =        -0.22875876
  eigenvalues    EBANDS =       155.49712853
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.50197093 eV

  energy without entropy =      -25.27321216  energy(sigma->0) =      -25.42571801


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1893367E+00  (-0.2757905E-01)
 number of electron   32.0000004 magnetization 
 augmentation part    17.7920329 magnetization 

 Broyden mixing:
  rms(total) = 0.17464E+00    rms(broyden)= 0.17458E+00
  rms(prec ) = 0.42501E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3363
  0.3363  0.3363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.36443120
  Ewald energy   TEWEN  =     -2356.79227031
  -1/2 Hartree   DENC   =      -433.57816143
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.71995557
  PAW double counting   =      2177.34428597    -2208.32951740
  entropy T*S    EENTRO =        -0.22251271
  eigenvalues    EBANDS =       162.02799254
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.31263426 eV

  energy without entropy =      -25.09012154  energy(sigma->0) =      -25.23846335


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1139069E-01  (-0.4474887E-03)
 number of electron   32.0000004 magnetization 
 augmentation part    17.6867778 magnetization 

 Broyden mixing:
  rms(total) = 0.11467E+00    rms(broyden)= 0.11465E+00
  rms(prec ) = 0.28025E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4337
  0.4047  0.4482  0.4482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.36443120
  Ewald energy   TEWEN  =     -2356.79227031
  -1/2 Hartree   DENC   =      -434.32950379
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.75794428
  PAW double counting   =      2179.17705530    -2210.23464251
  entropy T*S    EENTRO =        -0.24652400
  eigenvalues    EBANDS =       162.84910396
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.30124356 eV

  energy without entropy =      -25.05471956  energy(sigma->0) =      -25.21906890


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




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


    POTLOK:  cpu time    0.38: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5927805E-02  (-0.3721084E-03)
 number of electron   32.0000003 magnetization 
 augmentation part    17.5605585 magnetization 

 Broyden mixing:
  rms(total) = 0.45521E-01    rms(broyden)= 0.45446E-01
  rms(prec ) = 0.11119E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9908
  2.5725  0.5310  0.5310  0.3287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.36443120
  Ewald energy   TEWEN  =     -2356.79227031
  -1/2 Hartree   DENC   =      -435.06350567
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79279517
  PAW double counting   =      2181.32063710    -2212.41970601
  entropy T*S    EENTRO =        -0.25430826
  eigenvalues    EBANDS =       163.60344869
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29531576 eV

  energy without entropy =      -25.04100749  energy(sigma->0) =      -25.21054634


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.49: real time    0.13
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.08
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    0.51

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.6025865E-03  (-0.4061736E-04)
 number of electron   32.0000004 magnetization 
 augmentation part    17.5322088 magnetization 

 Broyden mixing:
  rms(total) = 0.29064E-01    rms(broyden)= 0.29027E-01
  rms(prec ) = 0.70926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9469
  2.5700  0.5292  0.5292  0.3290  0.7770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.36443120
  Ewald energy   TEWEN  =     -2356.79227031
  -1/2 Hartree   DENC   =      -435.28138973
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.79971117
  PAW double counting   =      2183.71015220    -2214.83742722
  entropy T*S    EENTRO =        -0.26270025
  eigenvalues    EBANDS =       163.85161744
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29471317 eV

  energy without entropy =      -25.03201292  energy(sigma->0) =      -25.20714642


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.58: real time    0.15
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    0.53

 eigenvalue-minimisations  :    36
 total energy-change (2. order) : 0.3829487E-03  (-0.5426051E-04)
 number of electron   32.0000003 magnetization 
 augmentation part    17.4820508 magnetization 

 Broyden mixing:
  rms(total) = 0.57854E-02    rms(broyden)= 0.55783E-02
  rms(prec ) = 0.84797E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1570
  2.5648  2.1531  0.8393  0.5310  0.5310  0.3229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.36443120
  Ewald energy   TEWEN  =     -2356.79227031
  -1/2 Hartree   DENC   =      -435.56462000
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81202085
  PAW double counting   =      2185.18444117    -2216.32052838
  entropy T*S    EENTRO =        -0.26273213
  eigenvalues    EBANDS =       164.13176506
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29433022 eV

  energy without entropy =      -25.03159809  energy(sigma->0) =      -25.20675285


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




----------------------------------------- Iteration    5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.2287314E-04  (-0.1001686E-05)
 number of electron   32.0000003 magnetization 
 augmentation part    17.4820508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.36443120
  Ewald energy   TEWEN  =     -2356.79227031
  -1/2 Hartree   DENC   =      -435.59299041
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.81356059
  PAW double counting   =      2185.27986698    -2216.42288080
  entropy T*S    EENTRO =        -0.26671207
  eigenvalues    EBANDS =       164.16952513
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29430735 eV

  energy without entropy =      -25.02759528  energy(sigma->0) =      -25.20540333


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.6006       2 -41.6006       3 -41.6006       4 -41.6006
 
 
 
 E-fermi :   8.6530     XC(G=0): -12.8574     alpha+bet :-13.4472
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.4932      2.00000
      2       2.4501      2.00000
      3       2.4501      2.00000
      4       2.4501      2.00000
      5       3.3482      2.00000
      6       3.3482      2.00000
      7       3.3482      2.00000
      8       5.9025      2.00000
      9       5.9025      2.00000
     10       5.9025      2.00000
     11       7.5383      2.00000
     12       7.5383      2.00000
     13       8.5448      1.78368
     14       8.5448      1.78368
     15       8.5448      1.78368
     16       8.7078      0.55533
     17       8.7078      0.55533
     18       8.7078      0.55533
     19       8.7078      0.55533
     20       8.7257      0.42765


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


 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
 -3.678   0.000   0.000   0.000   0.000  -1.217   0.000   0.000
  0.000  -3.678   0.000   0.000   0.000   0.000  -1.217   0.000
  0.000   0.000  -3.544   0.000   0.000   0.000   0.000  -1.256
  0.000   0.000   0.000  -3.678   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.544   0.000   0.000   0.000
 -1.217   0.000   0.000   0.000   0.000   1.095   0.000   0.000
  0.000  -1.217   0.000   0.000   0.000   0.000   1.095   0.000
  0.000   0.000  -1.256   0.000   0.000   0.000   0.000   1.107
  0.000   0.000   0.000  -1.217   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.256   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  1.307   0.000   0.000   0.000   0.000   0.366   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.307   0.000   0.000   0.000   0.000   0.366   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.885   0.000   0.000   0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.307   0.000   0.000   0.000   0.000   0.366   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.885   0.000   0.000   0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.000   0.000
  0.366   0.000   0.000   0.000   0.000   0.294   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.366   0.000   0.000   0.000   0.000   0.294   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.586   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.366   0.000   0.000   0.000   0.000   0.294   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.586   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.261  -0.605   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.605   0.315   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000


------------------------ 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       ( 0.21382)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.42765 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.294307 eV

  energy  without entropy=      -25.027595  energy(sigma->0) =      -25.205403
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.21: real time    0.21
    STRESS:  cpu time    0.62: real time    0.36
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    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   238.36443   238.36443   238.36443
  Ewald    -785.59777  -785.59777  -785.59777     0.00000     0.00000     0.00000
  Hartree   145.14898   145.14898   145.14898     0.00000     0.00000     0.00000
  E(xc)    -159.57303  -159.57303  -159.57303     0.00000     0.00000     0.00000
  Local     248.12549   248.12549   248.12549     0.00000     0.00000     0.00000
  n-local  -143.45229  -144.04055  -141.28993     0.36290     0.20518    -0.25860
  augment   143.91070   143.91070   143.91069    -0.00009    -0.00005    -0.00005
  Kinetic   307.52345   312.53749   317.43227    -0.58078    -0.32848     0.41370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05105    -0.05105    -0.05105     0.00000     0.00000     0.00000
  in kB      -1.77401    -1.77401    -1.77401     0.00000     0.00000     0.00000
  external pressure =       -1.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.10
      direct lattice vectors                 reciprocal lattice vectors
     3.585675779  0.000000000  0.000000000     0.278887457  0.000000000  0.000000000
     0.000000000  3.585675779  0.000000000     0.000000000  0.278887457  0.000000000
     0.000000000  0.000000000  3.585675779     0.000000000  0.000000000  0.278887457

  length of vectors
     3.585675779  3.585675779  3.585675779     0.278887457  0.278887457  0.278887457


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.207E-13 0.121E-13 -.132E-12   0.212E-13 -.139E-13 -.120E-14   -.689E-25 0.233E-20 -.424E-20   0.531E-14 -.183E-13 0.469E-14
   0.210E-13 0.243E-12 0.937E-13   0.214E-13 0.125E-13 0.279E-14   0.423E-20 0.339E-20 0.000E+00   0.474E-14 -.887E-14 0.183E-13
   0.242E-12 0.110E-13 -.201E-11   -.207E-13 -.122E-13 0.285E-14   0.847E-21 -.127E-20 -.508E-20   -.170E-13 -.126E-13 0.285E-13
   0.241E-12 -.108E-11 -.175E-11   -.205E-13 0.142E-13 -.526E-14   0.847E-21 -.169E-20 0.000E+00   -.763E-14 -.805E-14 0.402E-13
 -----------------------------------------------------------------------------------------------
   0.525E-12 -.818E-12 -.380E-11   0.131E-14 0.648E-15 -.827E-15   0.593E-20 0.275E-20 -.932E-20   -.146E-13 -.479E-13 0.917E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.79284      1.79284         0.000000      0.000000      0.000000
      1.79284      0.00000      1.79284         0.000000      0.000000      0.000000
      1.79284      1.79284      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.8821256E-04 0.882E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.3023446E+01-0.302E+01


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


    POTLOK:  cpu time    0.46: real time    0.30


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
 Conjugate gradient step on ions:
 trial-energy change:    0.000088  1 .order   -0.000921   -0.001645   -0.000196
  (g-gl).g =-0.157E-01      g.g   = 0.661E-02  gl.gl    = 0.750E-01
 g(Force)  = 0.241E-60   g(Stress)= 0.661E-02 ortho     = 0.223E-01
 gamma     =  -0.20873
 trial     =   0.83818
 opt step  =   0.95184  (harmonic =   0.95184) maximal distance =0.00000000
 next E    =   -25.295330   (d E  =  -0.00093)


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


    WAVPRE:  cpu time    0.04: real time    0.04
    FEWALD:  cpu time    0.00: real time    0.00
    GENKIN:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.02: real time    0.00
     LOOP+:  cpu time   11.54: real time    5.55
   RESPFUN:  cpu time    0.01: real time    0.00


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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.2778503E-03  (-0.1679166E-03)
 number of electron   32.0000002 magnetization 
 augmentation part    17.4297236 magnetization 

 Broyden mixing:
  rms(total) = 0.28007E-01    rms(broyden)= 0.27982E-01
  rms(prec ) = 0.66273E-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   =      -435.65019703
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.83247498
  PAW double counting   =      2185.21276597    -2216.35058634
  entropy T*S    EENTRO =        -0.26711555
  eigenvalues    EBANDS =       164.48869874
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29460807 eV

  energy without entropy =      -25.02749252  energy(sigma->0) =      -25.20556956


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.4925536E-02  (-0.9824448E-03)
 number of electron   32.0000002 magnetization 
 augmentation part    17.6614130 magnetization 

 Broyden mixing:
  rms(total) = 0.99770E-01    rms(broyden)= 0.99743E-01
  rms(prec ) = 0.24156E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2181
  0.2181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -434.51861318
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.77508900
  PAW double counting   =      2183.33564322    -2214.33403890
  entropy T*S    EENTRO =        -0.24821132
  eigenvalues    EBANDS =       163.25124641
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29953361 eV

  energy without entropy =      -25.05132228  energy(sigma->0) =      -25.21679650


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.24: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.5220219E-02  (-0.6370591E-03)
 number of electron   32.0000002 magnetization 
 augmentation part    17.4816036 magnetization 

 Broyden mixing:
  rms(total) = 0.54525E-02    rms(broyden)= 0.48329E-02
  rms(prec ) = 0.74285E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9965
  0.2169  1.7760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -435.40935961
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.82088892
  PAW double counting   =      2185.09716220    -2216.22180313
  entropy T*S    EENTRO =        -0.26100307
  eigenvalues    EBANDS =       164.24045013
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29431339 eV

  energy without entropy =      -25.03331032  energy(sigma->0) =      -25.20731237


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.76: real time    0.41

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.2056843E-04  (-0.1806518E-05)
 number of electron   32.0000002 magnetization 
 augmentation part    17.4816036 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       238.48902642
  Ewald energy   TEWEN  =     -2357.20283757
  -1/2 Hartree   DENC   =      -435.41272475
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.82103108
  PAW double counting   =      2185.15323744    -2216.29002983
  entropy T*S    EENTRO =        -0.26670684
  eigenvalues    EBANDS =       164.26154892
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29429282 eV

  energy without entropy =      -25.02758598  energy(sigma->0) =      -25.20539054


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.5969       2 -41.5969       3 -41.5969       4 -41.5969
 
 
 
 E-fermi :   8.6578     XC(G=0): -12.8606     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      -2.4917      2.00000
      2       2.4517      2.00000
      3       2.4517      2.00000
      4       2.4517      2.00000
      5       3.3496      2.00000
      6       3.3496      2.00000
      7       3.3496      2.00000
      8       5.9054      2.00000
      9       5.9054      2.00000
     10       5.9054      2.00000
     11       7.5424      2.00000
     12       7.5424      2.00000
     13       8.5496      1.78354
     14       8.5496      1.78353
     15       8.5496      1.78353
     16       8.7124      0.55645
     17       8.7124      0.55645
     18       8.7124      0.55645
     19       8.7124      0.55645
     20       8.7310      0.42359


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


 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
 -3.676   0.000   0.000   0.000   0.000  -1.218   0.000   0.000
  0.000  -3.676   0.000   0.000   0.000   0.000  -1.218   0.000
  0.000   0.000  -3.541   0.000   0.000   0.000   0.000  -1.256
  0.000   0.000   0.000  -3.676   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.541   0.000   0.000   0.000
 -1.218   0.000   0.000   0.000   0.000   1.095   0.000   0.000
  0.000  -1.218   0.000   0.000   0.000   0.000   1.095   0.000
  0.000   0.000  -1.256   0.000   0.000   0.000   0.000   1.107
  0.000   0.000   0.000  -1.218   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.256   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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
  1.306   0.000   0.000   0.000   0.000   0.367   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.306   0.000   0.000   0.000   0.000   0.367   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.886   0.000   0.000   0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   1.306   0.000   0.000   0.000   0.000   0.367   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.886   0.000   0.000   0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.000   0.000
  0.367   0.000   0.000   0.000   0.000   0.295   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.367   0.000   0.000   0.000   0.000   0.295   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.587   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.367   0.000   0.000   0.000   0.000   0.295   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.203   0.000   0.000   0.000   0.000   0.587   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.262  -0.605   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.605   0.315   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000   0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.036   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.001   0.000


------------------------ 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       ( 0.21180)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.42359 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.294293 eV

  energy  without entropy=      -25.027586  energy(sigma->0) =      -25.205391
 
    CHARGE:  cpu time    0.19: real time    0.07
    FORLOC:  cpu time    0.02: real time    0.02
    FORNL :  cpu time    0.21: real time    0.21
    STRESS:  cpu time    0.62: real time    0.36
    FORCOR:  cpu time    0.26: real time    0.26
    FORHAR:  cpu time    0.06: real time    0.06
    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   145.17455   145.17455   145.17455     0.00000     0.00000     0.00000
  E(xc)    -159.57439  -159.57439  -159.57439     0.00000     0.00000     0.00000
  Local     248.26427   248.26427   248.26427     0.00000     0.00000     0.00000
  n-local  -143.35786  -143.94725  -141.21791     0.36304     0.20526    -0.25871
  augment   143.94256   143.94258   143.94255    -0.00008    -0.00003    -0.00001
  Kinetic   307.56696   312.58063   317.40535    -0.58180    -0.32905     0.41445
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.23804     0.23804     0.23804     0.00000     0.00000     0.00000
  in kB       8.27705     8.27705     8.27705     0.00000     0.00000     0.00000
  external pressure =        8.28 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  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
 -----------------------------------------------------------------------------------------------
   0.167E-13 0.137E-13 -.125E-12   0.278E-14 -.610E-15 0.208E-15   -.612E-25 0.762E-20 0.000E+00   -.697E-14 -.462E-13 0.506E-14
   0.175E-13 0.240E-12 0.993E-13   0.324E-14 0.550E-14 0.320E-14   0.762E-20 0.169E-20 -.424E-21   -.110E-13 -.298E-13 0.265E-13
   0.242E-12 0.129E-13 -.201E-11   -.278E-14 -.633E-14 0.321E-14   0.191E-20 0.847E-21 0.000E+00   -.448E-13 -.411E-13 0.263E-13
   0.244E-12 -.108E-11 -.175E-11   -.233E-14 -.226E-15 -.591E-14   0.169E-20 0.186E-24 0.000E+00   -.449E-13 -.268E-13 0.530E-13
 -----------------------------------------------------------------------------------------------
   0.520E-12 -.813E-12 -.378E-11   0.909E-15 -.167E-14 0.715E-15   0.112E-19 0.102E-19 -.424E-21   -.108E-12 -.144E-12 0.111E-12
 
 
 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
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.1452828E-04 0.145E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.4105673E+00-0.411E+00


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


    POTLOK:  cpu time    0.43: real time    0.30


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


  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    6.32: real time    3.37
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node  40345. kBytes
========================================================================

   base      :    30000. kBytes
   nonl-proj :      128. kBytes
   fftplans  :     3916. kBytes
   grid      :     6018. kBytes
   one-center:       62. kBytes
   wavefun   :      221. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       88.306
                            User time (sec):       87.553
                          System time (sec):        0.753
                         Elapsed time (sec):       40.812
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        95613
                          Major page faults:            0
                 Voluntary context switches:         1017
