 vasp.5.2.2 15Apr09 complex 
 executed on             LinuxIFC date 2013.06.14  22:44:13
 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
  No initial velocities read in
 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       =     3.6000000000
  
  Lattice vectors:
  
 A1 = (   3.6000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   3.6000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.6000000000)
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6000000000
  
  Lattice vectors:
  
 A1 = (   1.8000000000,   1.8000000000,   0.0000000000)
 A2 = (   1.8000000000,   0.0000000000,  -1.8000000000)
 A3 = (   0.0000000000,   1.8000000000,  -1.8000000000)
 
   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=  10753
   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  22.17, 22.17, 22.17 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=  -0.296E-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.               =      11.66        78.71
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.443740  2.728273 28.359782  2.084385
  Thomas-Fermi vector in A             =   2.562114
 
 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 :       46.66
      direct lattice vectors                 reciprocal lattice vectors
     3.600000000  0.000000000  0.000000000     0.277777778  0.000000000  0.000000000
     0.000000000  3.600000000  0.000000000     0.000000000  0.277777778  0.000000000
     0.000000000  0.000000000  3.600000000     0.000000000  0.000000000  0.277777778

  length of vectors
     3.600000000  3.600000000  3.600000000     0.277777778  0.277777778  0.277777778


 
 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  1.80000000  1.80000000
   1.80000000  0.00000000  1.80000000
   1.80000000  1.80000000  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    0.03: real time    0.01
   RESPFUN:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.65: real time    0.48
    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    1.33: real time    0.70

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2155144E+03  (-0.1057410E+04)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -454.77841843
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.20422536
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =         0.01169515
  eigenvalues    EBANDS =       416.90464363
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       215.51436076 eV

  energy without entropy =      215.50266562  energy(sigma->0) =      215.51046238


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




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


     EDDAV:  cpu time    0.69: real time    0.17
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.70: real time    0.18

 eigenvalue-minimisations  :    44
 total energy-change (2. order) :-0.2278583E+03  (-0.2212105E+03)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -454.77841843
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.20422536
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =         0.01587930
  eigenvalues    EBANDS =       189.04218668
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -12.34391202 eV

  energy without entropy =      -12.35979132  energy(sigma->0) =      -12.34920512


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




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


     EDDAV:  cpu time    0.84: real time    0.21
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.21

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.1474536E+02  (-0.1353891E+02)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -454.77841843
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.20422536
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.01652146
  eigenvalues    EBANDS =       174.32922257
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -27.08927689 eV

  energy without entropy =      -27.07275543  energy(sigma->0) =      -27.08376974


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




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


     EDDAV:  cpu time    0.92: 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) :-0.1103309E+01  (-0.1011452E+01)
 number of electron   32.0000000 magnetization 
 augmentation part    32.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -454.77841843
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.20422536
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.06172378
  eigenvalues    EBANDS =       173.27111637
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -28.19258542 eV

  energy without entropy =      -28.13086164  energy(sigma->0) =      -28.17201083


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




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


     EDDAV:  cpu time    0.72: real time    0.18
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    0.91: real time    0.26

 eigenvalue-minimisations  :    48
 total energy-change (2. order) :-0.1000694E+00  (-0.9388336E-01)
 number of electron   32.0000028 magnetization 
 augmentation part    12.8044544 magnetization 

 Broyden mixing:
  rms(total) = 0.24931E+01    rms(broyden)= 0.24913E+01
  rms(prec ) = 0.60421E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -454.77841843
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.20422536
  PAW double counting   =      1918.52679501    -1949.62344792
  entropy T*S    EENTRO =        -0.06790698
  eigenvalues    EBANDS =       173.17723020
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -28.29265478 eV

  energy without entropy =      -28.22474781  energy(sigma->0) =      -28.27001913


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.77: real time    0.20
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.17: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    0.57

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.9191792E+01  (-0.3245147E+02)
 number of electron   32.0000044 magnetization 
 augmentation part    20.0120524 magnetization 

 Broyden mixing:
  rms(total) = 0.20881E+01    rms(broyden)= 0.20866E+01
  rms(prec ) = 0.48913E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5442
  0.5442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -354.51295945
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =         9.24841096
  PAW double counting   =      1833.19199228    -1851.26073855
  entropy T*S    EENTRO =        -0.28952412
  eigenvalues    EBANDS =        55.86950411
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -37.48444681 eV

  energy without entropy =      -37.19492269  energy(sigma->0) =      -37.38793877


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




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


    POTLOK:  cpu time    0.24: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.59: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.18: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.9667143E+01  (-0.2153487E+01)
 number of electron   32.0000041 magnetization 
 augmentation part    18.7711327 magnetization 

 Broyden mixing:
  rms(total) = 0.10365E+01    rms(broyden)= 0.10359E+01
  rms(prec ) = 0.24600E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  0.7776  0.7776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -397.45598742
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        11.45721947
  PAW double counting   =      1945.42285127    -1975.45831589
  entropy T*S    EENTRO =        -0.37835109
  eigenvalues    EBANDS =       118.32641188
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -27.81730381 eV

  energy without entropy =      -27.43895272  energy(sigma->0) =      -27.69118678


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




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


    POTLOK:  cpu time    0.28: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.59: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.18: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.2112733E+01  (-0.5213672E+00)
 number of electron   32.0000039 magnetization 
 augmentation part    18.1283983 magnetization 

 Broyden mixing:
  rms(total) = 0.55217E+00    rms(broyden)= 0.54990E+00
  rms(prec ) = 0.12301E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8320
  0.7286  0.7286  1.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -421.97559469
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        12.70019791
  PAW double counting   =      2034.96733559    -2068.31610411
  entropy T*S    EENTRO =        -0.23820458
  eigenvalues    EBANDS =       146.88893066
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.70457125 eV

  energy without entropy =      -25.46636667  energy(sigma->0) =      -25.62516972


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.59: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.18: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    0.53

 eigenvalue-minimisations  :    40
 total energy-change (2. order) :-0.8111692E+00  (-0.1402247E+00)
 number of electron   32.0000041 magnetization 
 augmentation part    18.4659861 magnetization 

 Broyden mixing:
  rms(total) = 0.80007E+00    rms(broyden)= 0.79826E+00
  rms(prec ) = 0.18851E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6169
  2.3094  2.3094  0.9244  0.9244

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -408.08234627
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        11.99302658
  PAW double counting   =      1971.66980359    -2004.55559742
  entropy T*S    EENTRO =        -0.38696404
  eigenvalues    EBANDS =       132.57746917
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -26.51574042 eV

  energy without entropy =      -26.12877638  energy(sigma->0) =      -26.38675241


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




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


    POTLOK:  cpu time    0.34: real time    0.24
    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    1.27: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1000085E+01  (-0.2176585E+00)
 number of electron   32.0000039 magnetization 
 augmentation part    18.0462145 magnetization 

 Broyden mixing:
  rms(total) = 0.39839E+00    rms(broyden)= 0.38832E+00
  rms(prec ) = 0.91965E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4295
  2.1944  2.1944  0.9766  0.9766  0.8057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -428.83040151
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.28902058
  PAW double counting   =      2093.52999142    -2123.92311097
  entropy T*S    EENTRO =        -0.10732979
  eigenvalues    EBANDS =       150.25730707
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.51565523 eV

  energy without entropy =      -25.40832545  energy(sigma->0) =      -25.47987864


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




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


    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) : 0.4291547E+00  (-0.1650876E+00)
 number of electron   32.0000038 magnetization 
 augmentation part    17.7012623 magnetization 

 Broyden mixing:
  rms(total) = 0.33816E+00    rms(broyden)= 0.33741E+00
  rms(prec ) = 0.49156E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1733
  1.9681  1.9681  0.9362  0.9362  0.7403  0.4911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -445.92113903
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.32589534
  PAW double counting   =      2183.85513820    -2213.75748799
  entropy T*S    EENTRO =        -0.24363715
  eigenvalues    EBANDS =       166.38586216
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.08650050 eV

  energy without entropy =      -24.84286336  energy(sigma->0) =      -25.00528812


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




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


    POTLOK:  cpu time    0.41: 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    1.52: real time    0.59

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.3083425E+00  (-0.1388419E+00)
 number of electron   32.0000035 magnetization 
 augmentation part    16.2390389 magnetization 

 Broyden mixing:
  rms(total) = 0.72645E+00    rms(broyden)= 0.72565E+00
  rms(prec ) = 0.17273E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0224
  2.3108  1.3244  1.3244  0.7160  0.7160  0.3824  0.3824

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -448.21071551
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.35101184
  PAW double counting   =      2197.71431836    -2227.36044918
  entropy T*S    EENTRO =        -0.13183558
  eigenvalues    EBANDS =       167.97395908
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.39484301 eV

  energy without entropy =      -25.26300743  energy(sigma->0) =      -25.35089782


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




----------------------------------------- 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    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1105154E+00  (-0.1482077E+00)
 number of electron   32.0000038 magnetization 
 augmentation part    17.6253544 magnetization 

 Broyden mixing:
  rms(total) = 0.18961E+00    rms(broyden)= 0.18631E+00
  rms(prec ) = 0.30718E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2146
  2.2965  1.4798  1.4798  1.4448  0.9473  0.9473  0.7171  0.4040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -438.48257455
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.76565916
  PAW double counting   =      2172.27579119    -2203.14135233
  entropy T*S    EENTRO =        -0.27274719
  eigenvalues    EBANDS =       160.30202816
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28432759 eV

  energy without entropy =      -25.01158040  energy(sigma->0) =      -25.19341186


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




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


    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) : 0.2321016E-02  (-0.4317984E-03)
 number of electron   32.0000038 magnetization 
 augmentation part    17.6264473 magnetization 

 Broyden mixing:
  rms(total) = 0.10418E+00    rms(broyden)= 0.10284E+00
  rms(prec ) = 0.21924E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3772
  2.6186  2.6186  1.6305  1.6305  0.8774  0.8774  0.9626  0.7406  0.4381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -438.29374947
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.71579891
  PAW double counting   =      2173.82379525    -2204.63810704
  entropy T*S    EENTRO =        -0.20566632
  eigenvalues    EBANDS =       160.04705413
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28200658 eV

  energy without entropy =      -25.07634026  energy(sigma->0) =      -25.21345114


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




----------------------------------------- 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) :-0.9783712E-02  (-0.3348681E-03)
 number of electron   32.0000038 magnetization 
 augmentation part    17.5866273 magnetization 

 Broyden mixing:
  rms(total) = 0.10064E+00    rms(broyden)= 0.99186E-01
  rms(prec ) = 0.18312E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2632
  2.4974  2.4974  1.6135  1.6135  1.0668  0.8252  0.8252  0.6528  0.6528  0.3871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -438.58822868
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.70163334
  PAW double counting   =      2174.59944673    -2205.54727516
  entropy T*S    EENTRO =        -0.26891170
  eigenvalues    EBANDS =       160.54267722
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29179029 eV

  energy without entropy =      -25.02287859  energy(sigma->0) =      -25.20215306


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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) : 0.1971866E-02  (-0.6419752E-04)
 number of electron   32.0000038 magnetization 
 augmentation part    17.5367450 magnetization 

 Broyden mixing:
  rms(total) = 0.42629E-01    rms(broyden)= 0.41532E-01
  rms(prec ) = 0.87816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3445
  3.3033  2.5654  1.6026  1.6026  1.2821  0.7656  0.7656  0.8225  0.8334  0.8334
  0.4132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -438.82552371
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.69668146
  PAW double counting   =      2175.52087680    -2206.42442083
  entropy T*S    EENTRO =        -0.23871290
  eigenvalues    EBANDS =       160.71241279
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28981842 eV

  energy without entropy =      -25.05110553  energy(sigma->0) =      -25.21024746


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.58: 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) :-0.1463292E-02  (-0.8066152E-04)
 number of electron   32.0000038 magnetization 
 augmentation part    17.5032655 magnetization 

 Broyden mixing:
  rms(total) = 0.46060E-01    rms(broyden)= 0.45247E-01
  rms(prec ) = 0.69790E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3044
  3.2506  2.5560  1.6614  1.6614  1.7120  0.8162  0.8162  0.9072  0.7444  0.7444
  0.4236  0.3593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -439.03112009
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.69957373
  PAW double counting   =      2175.95798289    -2206.92108862
  entropy T*S    EENTRO =        -0.27155402
  eigenvalues    EBANDS =       161.00605642
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29128172 eV

  energy without entropy =      -25.01972770  energy(sigma->0) =      -25.20076371


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: 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    1.12: real time    0.49

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.2454918E-03  (-0.1061014E-04)
 number of electron   32.0000038 magnetization 
 augmentation part    17.5104042 magnetization 

 Broyden mixing:
  rms(total) = 0.25271E-01    rms(broyden)= 0.24750E-01
  rms(prec ) = 0.50674E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2371
  3.1856  2.5565  1.6584  1.6584  1.7441  0.8160  0.8160  0.8971  0.7515  0.7515
  0.3947  0.4568  0.3959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -438.95109323
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.68856054
  PAW double counting   =      2175.68779233    -2206.64164262
  entropy T*S    EENTRO =        -0.25211526
  eigenvalues    EBANDS =       160.90859406
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29103622 eV

  energy without entropy =      -25.03892097  energy(sigma->0) =      -25.20699781


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.49: 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) :-0.4313807E-03  (-0.2898695E-04)
 number of electron   32.0000038 magnetization 
 augmentation part    17.4811577 magnetization 

 Broyden mixing:
  rms(total) = 0.26739E-01    rms(broyden)= 0.26360E-01
  rms(prec ) = 0.37657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3203
  3.4486  2.5058  2.2963  1.6326  1.6326  1.0406  1.0406  0.8094  0.8094  0.9305
  0.7400  0.7400  0.4581  0.3998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -439.12555241
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.69415949
  PAW double counting   =      2176.20396498    -2207.18267927
  entropy T*S    EENTRO =        -0.27022314
  eigenvalues    EBANDS =       161.11999479
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29146761 eV

  energy without entropy =      -25.02124446  energy(sigma->0) =      -25.20139322


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: 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) :-0.4262165E-07  (-0.6460971E-05)
 number of electron   32.0000038 magnetization 
 augmentation part    17.4811577 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.53041701
  Ewald energy   TEWEN  =     -2347.41471136
  -1/2 Hartree   DENC   =      -439.03131584
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.68519281
  PAW double counting   =      2175.88832208    -2206.86295705
  entropy T*S    EENTRO =        -0.25950798
  eigenvalues    EBANDS =       161.01993036
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29146765 eV

  energy without entropy =      -25.03195966  energy(sigma->0) =      -25.20496499


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.7224       2 -41.7224       3 -41.7224       4 -41.7224
 
 
 
 E-fermi :   8.5026     XC(G=0): -12.7920     alpha+bet :-13.2873
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5454      2.00000
      2       2.3976      2.00000
      3       2.3976      2.00000
      4       2.3976      2.00000
      5       3.2884      2.00000
      6       3.2884      2.00000
      7       3.2884      2.00000
      8       5.8013      2.00000
      9       5.8013      2.00000
     10       5.8013      2.00000
     11       7.4029      2.00000
     12       7.4029      2.00000
     13       8.3916      1.79731
     14       8.3916      1.79730
     15       8.3916      1.79730
     16       8.5579      0.55119
     17       8.5579      0.55119
     18       8.5579      0.55119
     19       8.5579      0.55119
     20       8.5789      0.40331


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


 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
 -3.755   0.000   0.000   0.000   0.000  -1.195   0.000   0.000
  0.000  -3.755   0.000   0.000   0.000   0.000  -1.195   0.000
  0.000   0.000  -3.626   0.000   0.000   0.000   0.000  -1.232
  0.000   0.000   0.000  -3.755   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.626   0.000   0.000   0.000
 -1.195   0.000   0.000   0.000   0.000   1.088   0.000   0.000
  0.000  -1.195   0.000   0.000   0.000   0.000   1.088   0.000
  0.000   0.000  -1.232   0.000   0.000   0.000   0.000   1.100
  0.000   0.000   0.000  -1.195   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.232   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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   0.355   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   0.355   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   0.200   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   0.355   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   0.200   0.000   0.000   0.000   0.000   0.000   0.000
  0.355   0.000   0.000   0.000   0.000   0.285   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.355   0.000   0.000   0.000   0.000   0.285   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.200   0.000   0.000   0.000   0.000   0.566   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.355   0.000   0.000   0.000   0.000   0.285   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.200   0.000   0.000   0.000   0.000   0.566   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.246  -0.593   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.593   0.307   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.035   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   0.035   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.035   0.000
  0.000   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       ( 0.20166)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.40331 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.291468 eV

  energy  without entropy=      -25.031960  energy(sigma->0) =      -25.204965
 
    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    0.63: real time    0.37
    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   235.53042   235.53042   235.53042
  Ewald    -782.47191  -782.47191  -782.47191     0.00000     0.00000     0.00000
  Hartree   146.72467   146.72467   146.72467     0.00000     0.00000     0.00000
  E(xc)    -159.34924  -159.34924  -159.34924     0.00000     0.00000     0.00000
  Local     246.78810   246.78810   246.78810     0.00000     0.00000     0.00000
  n-local  -142.89265  -143.65988  -142.20868     0.44231     0.13047     0.05311
  augment   144.27460   144.27459   144.27462    -0.00004    -0.00004    -0.00004
  Kinetic   307.07196   310.79957   318.03268    -0.71090    -0.20989    -0.08550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.54430     0.54430     0.54430     0.00000     0.00000     0.00000
  in kB      18.69146    18.69146    18.69146     0.00000     0.00000     0.00000
  external pressure =       18.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.66
      direct lattice vectors                 reciprocal lattice vectors
     3.600000000  0.000000000  0.000000000     0.277777778  0.000000000  0.000000000
     0.000000000  3.600000000  0.000000000     0.000000000  0.277777778  0.000000000
     0.000000000  0.000000000  3.600000000     0.000000000  0.000000000  0.277777778

  length of vectors
     3.600000000  3.600000000  3.600000000     0.277777778  0.277777778  0.277777778


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.217E-13 0.156E-13 -.129E-12   -.131E-13 -.469E-14 0.536E-15   -.169E-20 0.000E+00 0.106E-20   0.425E-14 -.248E-13 -.277E-14
   0.209E-13 0.234E-12 0.901E-13   -.125E-13 0.399E-14 0.284E-14   0.169E-20 0.000E+00 0.169E-20   -.383E-14 -.255E-13 0.404E-14
   0.252E-12 0.151E-13 -.202E-11   0.129E-13 -.360E-14 0.285E-14   0.106E-20 0.000E+00 0.000E+00   -.463E-13 -.283E-13 0.181E-13
   0.248E-12 -.109E-11 -.175E-11   0.135E-13 0.508E-14 -.686E-14   0.132E-22 0.000E+00 -.635E-21   -.460E-13 -.295E-13 0.350E-13
 -----------------------------------------------------------------------------------------------
   0.543E-12 -.827E-12 -.381E-11   0.754E-15 0.780E-15 -.636E-15   0.107E-20 0.000E+00 0.212E-20   -.918E-13 -.108E-12 0.544E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.80000      1.80000         0.000000      0.000000      0.000000
      1.80000      0.00000      1.80000         0.000000      0.000000      0.000000
      1.80000      1.80000      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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


    POTLOK:  cpu time    0.45: 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   25.27: real time   10.95
   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    0.62: 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) :-0.2179668E+00  (-0.2579730E+00)
 number of electron   32.0000079 magnetization 
 augmentation part    17.9890960 magnetization 

 Broyden mixing:
  rms(total) = 0.35648E+00    rms(broyden)= 0.35634E+00
  rms(prec ) = 0.81533E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.95213704
  Ewald energy   TEWEN  =     -2332.10526845
  -1/2 Hartree   DENC   =      -436.25973520
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        12.95311365
  PAW double counting   =      2176.16069501    -2207.14862548
  entropy T*S    EENTRO =        -0.25041044
  eigenvalues    EBANDS =       148.03549714
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.50943440 eV

  energy without entropy =      -25.25902397  energy(sigma->0) =      -25.42596426


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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) :-0.3328755E-01  (-0.3191674E+00)
 number of electron   32.0000076 magnetization 
 augmentation part    16.1403495 magnetization 

 Broyden mixing:
  rms(total) = 0.71447E+00    rms(broyden)= 0.71428E+00
  rms(prec ) = 0.17375E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3316
  0.3316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.95213704
  Ewald energy   TEWEN  =     -2332.10526845
  -1/2 Hartree   DENC   =      -450.36900056
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.69450026
  PAW double counting   =      2190.46449270    -2223.41302882
  entropy T*S    EENTRO =        -0.20334924
  eigenvalues    EBANDS =       163.28363281
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.54272196 eV

  energy without entropy =      -25.33937271  energy(sigma->0) =      -25.47493887


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.63: 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) : 0.1950339E+00  (-0.1857286E+00)
 number of electron   32.0000079 magnetization 
 augmentation part    17.9313231 magnetization 

 Broyden mixing:
  rms(total) = 0.27862E+00    rms(broyden)= 0.27811E+00
  rms(prec ) = 0.65134E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0793
  0.2433  1.9154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.95213704
  Ewald energy   TEWEN  =     -2332.10526845
  -1/2 Hartree   DENC   =      -440.67929155
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.20098524
  PAW double counting   =      2169.11855130    -2200.48163359
  entropy T*S    EENTRO =        -0.23068278
  eigenvalues    EBANDS =       152.72435247
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.34768801 eV

  energy without entropy =      -25.11700523  energy(sigma->0) =      -25.27079375


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




----------------------------------------- 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) : 0.6854134E-01  (-0.2426382E-01)
 number of electron   32.0000079 magnetization 
 augmentation part    17.2943852 magnetization 

 Broyden mixing:
  rms(total) = 0.96695E-01    rms(broyden)= 0.95767E-01
  rms(prec ) = 0.23017E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8895
  1.9372  0.4959  0.2353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.95213704
  Ewald energy   TEWEN  =     -2332.10526845
  -1/2 Hartree   DENC   =      -445.51745111
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.46552658
  PAW double counting   =      2167.54953706    -2198.83076638
  entropy T*S    EENTRO =        -0.27028127
  eigenvalues    EBANDS =       157.32425755
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.27914667 eV

  energy without entropy =      -25.00886540  energy(sigma->0) =      -25.18905291


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




----------------------------------------- Iteration    2(   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    0.23: 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) : 0.4667926E-02  (-0.3303335E-03)
 number of electron   32.0000078 magnetization 
 augmentation part    17.4271446 magnetization 

 Broyden mixing:
  rms(total) = 0.28157E-01    rms(broyden)= 0.26263E-01
  rms(prec ) = 0.60275E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0776
  2.5270  1.1665  0.2369  0.3799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.95213704
  Ewald energy   TEWEN  =     -2332.10526845
  -1/2 Hartree   DENC   =      -445.03852187
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.44573656
  PAW double counting   =      2165.32207338    -2196.45182730
  entropy T*S    EENTRO =        -0.29325690
  eigenvalues    EBANDS =       156.74128648
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.27447874 eV

  energy without entropy =      -24.98122184  energy(sigma->0) =      -25.17672644


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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) : 0.8011242E-03  (-0.1497999E-03)
 number of electron   32.0000079 magnetization 
 augmentation part    17.4760770 magnetization 

 Broyden mixing:
  rms(total) = 0.15913E-01    rms(broyden)= 0.14201E-01
  rms(prec ) = 0.20600E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1459
  2.5457  1.5810  1.0482  0.2368  0.3178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.95213704
  Ewald energy   TEWEN  =     -2332.10526845
  -1/2 Hartree   DENC   =      -444.95967136
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.44634498
  PAW double counting   =      2161.99611791    -2192.78220009
  entropy T*S    EENTRO =        -0.26571158
  eigenvalues    EBANDS =       156.29141161
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.27367762 eV

  energy without entropy =      -25.00796604  energy(sigma->0) =      -25.18510709


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.49: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    0.51

 eigenvalue-minimisations  :    28
 total energy-change (2. order) : 0.2735981E-03  (-0.1373363E-04)
 number of electron   32.0000078 magnetization 
 augmentation part    17.4655872 magnetization 

 Broyden mixing:
  rms(total) = 0.85531E-02    rms(broyden)= 0.64755E-02
  rms(prec ) = 0.12487E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2837
  2.7393  2.4454  1.2254  0.7578  0.2367  0.2977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.95213704
  Ewald energy   TEWEN  =     -2332.10526845
  -1/2 Hartree   DENC   =      -445.04021385
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.45218349
  PAW double counting   =      2161.84296020    -2192.63518077
  entropy T*S    EENTRO =        -0.28477055
  eigenvalues    EBANDS =       156.39158655
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.27340402 eV

  energy without entropy =      -24.98863347  energy(sigma->0) =      -25.17848050


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.40: 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) : 0.4306685E-04  (-0.9230617E-05)
 number of electron   32.0000078 magnetization 
 augmentation part    17.4655872 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       230.95213704
  Ewald energy   TEWEN  =     -2332.10526845
  -1/2 Hartree   DENC   =      -444.98279946
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.44935270
  PAW double counting   =      2161.61850723    -2192.37766481
  entropy T*S    EENTRO =        -0.26996624
  eigenvalues    EBANDS =       156.28917872
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.27336095 eV

  energy without entropy =      -25.00339471  energy(sigma->0) =      -25.18337220


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.9035       2 -41.9035       3 -41.9035       4 -41.9035
 
 
 
 E-fermi :   8.2720     XC(G=0): -12.6855     alpha+bet :-13.0290
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6294      2.00000
      2       2.3188      2.00000
      3       2.3188      2.00000
      4       2.3188      2.00000
      5       3.1981      2.00000
      6       3.1981      2.00000
      7       3.1981      2.00000
      8       5.6452      2.00000
      9       5.6452      2.00000
     10       5.6452      2.00000
     11       7.2041      2.00000
     12       7.2041      2.00000
     13       8.1652      1.77653
     14       8.1652      1.77653
     15       8.1652      1.77653
     16       8.3256      0.56347
     17       8.3256      0.56347
     18       8.3256      0.56347
     19       8.3256      0.56347
     20       8.3463      0.41653


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


 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
 -3.870   0.000   0.000   0.000   0.000  -1.161   0.000   0.000
  0.000  -3.870   0.000   0.000   0.000   0.000  -1.161   0.000
  0.000   0.000  -3.744   0.000   0.000   0.000   0.000  -1.197
  0.000   0.000   0.000  -3.870   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.744   0.000   0.000   0.000
 -1.161   0.000   0.000   0.000   0.000   1.079   0.000   0.000
  0.000  -1.161   0.000   0.000   0.000   0.000   1.079   0.000
  0.000   0.000  -1.197   0.000   0.000   0.000   0.000   1.090
  0.000   0.000   0.000  -1.161   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.197   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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   0.338   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   0.338   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.860   0.000   0.000   0.000   0.000   0.195   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   0.338   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.860   0.000   0.000   0.000   0.000   0.195   0.000   0.000   0.000   0.000   0.000   0.000
  0.338   0.000   0.000   0.000   0.000   0.270   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.338   0.000   0.000   0.000   0.000   0.270   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.195   0.000   0.000   0.000   0.000   0.537   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.338   0.000   0.000   0.000   0.000   0.270   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.195   0.000   0.000   0.000   0.000   0.537   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.223  -0.575   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.575   0.294   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.035   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   0.035   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.035   0.000
  0.000   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       ( 0.20826)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.41653 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.273361 eV

  energy  without entropy=      -25.003395  energy(sigma->0) =      -25.183372
 
    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    0.35
    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   230.95214   230.95214   230.95214
  Ewald    -777.36876  -777.36876  -777.36876     0.00000     0.00000     0.00000
  Hartree   148.38914   148.38914   148.38914     0.00000     0.00000     0.00000
  E(xc)    -159.04555  -159.04555  -159.04555     0.00000     0.00000     0.00000
  Local     243.78734   243.78734   243.78734     0.00000     0.00000     0.00000
  n-local  -143.18652  -144.00933  -142.54999     0.45565     0.13439     0.05470
  augment   144.28918   144.28919   144.28913     0.00003     0.00007     0.00005
  Kinetic   306.04484   309.84067   317.21781    -0.73173    -0.21598    -0.08796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.21070    -1.21070    -1.21070     0.00000     0.00000     0.00000
  in kB     -40.76762   -40.76762   -40.76762     0.00000     0.00000     0.00000
  external pressure =      -40.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       47.58
      direct lattice vectors                 reciprocal lattice vectors
     3.623632722  0.000000000  0.000000000     0.275966158  0.000000000  0.000000000
     0.000000000  3.623632722  0.000000000     0.000000000  0.275966158  0.000000000
     0.000000000  0.000000000  3.623632722     0.000000000  0.000000000  0.275966158

  length of vectors
     3.623632722  3.623632722  3.623632722     0.275966158  0.275966158  0.275966158


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.144E-13 0.154E-13 -.128E-12   0.775E-14 -.682E-14 0.165E-14   -.339E-20 0.169E-20 0.482E-20   -.201E-13 -.195E-13 0.444E-14
   0.151E-13 0.237E-12 0.898E-13   0.736E-14 0.573E-14 0.257E-14   0.109E-23 0.339E-20 0.000E+00   -.261E-13 -.182E-13 0.257E-13
   0.236E-12 0.997E-14 -.202E-11   -.763E-14 -.553E-14 0.265E-14   -.551E-20 -.339E-20 -.339E-20   -.287E-13 -.162E-13 0.247E-13
   0.234E-12 -.110E-11 -.175E-11   -.802E-14 0.702E-14 -.828E-14   0.370E-20 -.339E-20 0.143E-20   -.327E-13 -.163E-13 0.317E-13
 -----------------------------------------------------------------------------------------------
   0.500E-12 -.842E-12 -.381E-11   -.533E-15 0.400E-15 -.142E-14   -.519E-20 -.169E-20 0.286E-20   -.108E-12 -.701E-13 0.865E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.81182      1.81182         0.000000      0.000000      0.000000
      1.81182      0.00000      1.81182         0.000000      0.000000      0.000000
      1.81182      1.81182      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 =-0.1810670E-01 0.181E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.1530944E+02 0.153E+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:    0.018107  1 .order    0.006562   -0.010719    0.023843
  (g-gl).g = 0.107E-01      g.g   = 0.107E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.249E-60   g(Stress)= 0.107E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.31014  (harmonic =   0.31014) maximal distance =0.00000000
 next E    =   -25.293130   (d E  =  -0.00166)


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


    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   11.56: real time    5.51
   RESPFUN:  cpu time    0.00: 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    0.23: 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) :-0.2718765E+00  (-0.1580999E+00)
 number of electron   32.0000050 magnetization 
 augmentation part    16.1675780 magnetization 

 Broyden mixing:
  rms(total) = 0.72464E+00    rms(broyden)= 0.72462E+00
  rms(prec ) = 0.17294E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -447.01138207
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.96088335
  PAW double counting   =      2161.62125835    -2192.40237845
  entropy T*S    EENTRO =        -0.21276428
  eigenvalues    EBANDS =       164.89342684
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.54528047 eV

  energy without entropy =      -25.33251619  energy(sigma->0) =      -25.47435904


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




----------------------------------------- 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) :-0.9476649E+00  (-0.1133322E+01)
 number of electron   32.0000055 magnetization 
 augmentation part    18.4148517 magnetization 

 Broyden mixing:
  rms(total) = 0.67634E+00    rms(broyden)= 0.67618E+00
  rms(prec ) = 0.16193E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5174
  0.5174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -417.30540520
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        12.43351446
  PAW double counting   =      2111.43202127    -2138.42158936
  entropy T*S    EENTRO =        -0.26247615
  eigenvalues    EBANDS =       132.02531387
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -26.49294532 eV

  energy without entropy =      -26.23046918  energy(sigma->0) =      -26.40545328


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




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


    POTLOK:  cpu time    0.25: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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) : 0.9733889E+00  (-0.2041189E+00)
 number of electron   32.0000055 magnetization 
 augmentation part    18.0281231 magnetization 

 Broyden mixing:
  rms(total) = 0.35509E+00    rms(broyden)= 0.35496E+00
  rms(prec ) = 0.86390E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5444
  0.5444  0.5444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -431.59517513
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.16246810
  PAW double counting   =      2139.40367404    -2169.79722982
  entropy T*S    EENTRO =        -0.21950293
  eigenvalues    EBANDS =       149.92053352
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.51955644 eV

  energy without entropy =      -25.30005351  energy(sigma->0) =      -25.44638880


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1415880E+00  (-0.1272227E-01)
 number of electron   32.0000054 magnetization 
 augmentation part    17.9755987 magnetization 

 Broyden mixing:
  rms(total) = 0.29519E+00    rms(broyden)= 0.29513E+00
  rms(prec ) = 0.72132E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5226
  0.5718  0.5718  0.4243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -435.57074263
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.36191045
  PAW double counting   =      2149.17149092    -2180.03998035
  entropy T*S    EENTRO =        -0.21654593
  eigenvalues    EBANDS =       154.31022327
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.37796849 eV

  energy without entropy =      -25.16142256  energy(sigma->0) =      -25.30578651


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




----------------------------------------- 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) : 0.4264131E-01  (-0.1584127E-02)
 number of electron   32.0000054 magnetization 
 augmentation part    17.9139030 magnetization 

 Broyden mixing:
  rms(total) = 0.25123E+00    rms(broyden)= 0.25119E+00
  rms(prec ) = 0.61480E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2244
  2.4249  1.0481  1.0481  0.3764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -437.16012650
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.43810332
  PAW double counting   =      2153.45959374    -2184.34009708
  entropy T*S    EENTRO =        -0.20840485
  eigenvalues    EBANDS =       155.86992840
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.33532718 eV

  energy without entropy =      -25.12692233  energy(sigma->0) =      -25.26585889


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




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


    POTLOK:  cpu time    0.41: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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) :-0.3245134E+00  (-0.2867068E+00)
 number of electron   32.0000049 magnetization 
 augmentation part    16.0390934 magnetization 

 Broyden mixing:
  rms(total) = 0.80884E+00    rms(broyden)= 0.80882E+00
  rms(prec ) = 0.19589E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0579
  2.5760  0.9135  0.9135  0.3878  0.4986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -450.51714608
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        14.08263995
  PAW double counting   =      2195.04537854    -2225.03476923
  entropy T*S    EENTRO =        -0.19968029
  eigenvalues    EBANDS =       167.35806076
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.65984056 eV

  energy without entropy =      -25.46016028  energy(sigma->0) =      -25.59328047


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.3717265E+00  (-0.1381960E+00)
 number of electron   32.0000053 magnetization 
 augmentation part    17.5238933 magnetization 

 Broyden mixing:
  rms(total) = 0.26732E-01    rms(broyden)= 0.26546E-01
  rms(prec ) = 0.64815E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0077
  2.5780  0.9397  0.9397  0.3793  0.6047  0.6047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -440.67839303
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.59172719
  PAW double counting   =      2170.22645454    -2201.11425643
  entropy T*S    EENTRO =        -0.26598159
  eigenvalues    EBANDS =       159.34665946
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28811408 eV

  energy without entropy =      -25.02213249  energy(sigma->0) =      -25.19945355


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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) :-0.8155609E-03  (-0.3644113E-03)
 number of electron   32.0000053 magnetization 
 augmentation part    17.3894613 magnetization 

 Broyden mixing:
  rms(total) = 0.47728E-01    rms(broyden)= 0.47727E-01
  rms(prec ) = 0.11544E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1834
  2.5928  1.8264  0.9988  0.9988  0.9430  0.3825  0.5412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -441.41674563
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.62850145
  PAW double counting   =      2172.69690664    -2203.59176587
  entropy T*S    EENTRO =        -0.27808671
  eigenvalues    EBANDS =       160.06658470
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28892964 eV

  energy without entropy =      -25.01084293  energy(sigma->0) =      -25.19623407


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




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


    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) : 0.9699952E-03  (-0.1173071E-03)
 number of electron   32.0000053 magnetization 
 augmentation part    17.4781381 magnetization 

 Broyden mixing:
  rms(total) = 0.18415E-02    rms(broyden)= 0.17608E-02
  rms(prec ) = 0.38272E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1941
  2.5818  2.2932  0.9899  0.9899  0.8857  0.8857  0.3826  0.5439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -440.92111517
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.60407401
  PAW double counting   =      2171.48910519    -2202.42189875
  entropy T*S    EENTRO =        -0.27143320
  eigenvalues    EBANDS =       159.62763249
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28795965 eV

  energy without entropy =      -25.01652645  energy(sigma->0) =      -25.19748191


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




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


    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) :-0.1421068E-04  (-0.2025167E-05)
 number of electron   32.0000053 magnetization 
 augmentation part    17.4781381 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       234.09765089
  Ewald energy   TEWEN  =     -2342.64513743
  -1/2 Hartree   DENC   =      -440.98786462
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.60753035
  PAW double counting   =      2171.66183009    -2202.58738870
  entropy T*S    EENTRO =        -0.27157525
  eigenvalues    EBANDS =       159.68381849
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.28797386 eV

  energy without entropy =      -25.01639860  energy(sigma->0) =      -25.19744877


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.7730       2 -41.7730       3 -41.7730       4 -41.7730
 
 
 
 E-fermi :   8.4351     XC(G=0): -12.7587     alpha+bet :-13.2065
   add alpha+bet to get absolut eigen values

 k-point   1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.5719      2.00000
      2       2.3761      2.00000
      3       2.3761      2.00000
      4       2.3761      2.00000
      5       3.2628      2.00000
      6       3.2628      2.00000
      7       3.2628      2.00000
      8       5.7556      2.00000
      9       5.7556      2.00000
     10       5.7556      2.00000
     11       7.3484      2.00000
     12       7.3484      2.00000
     13       8.3288      1.77384
     14       8.3288      1.77384
     15       8.3288      1.77384
     16       8.4890      0.56141
     17       8.4890      0.56141
     18       8.4890      0.56141
     19       8.4890      0.56141
     20       8.5070      0.43284


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


 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
 -3.788   0.000   0.000   0.000   0.000  -1.185   0.000   0.000
  0.000  -3.788   0.000   0.000   0.000   0.000  -1.185   0.000
  0.000   0.000  -3.657   0.000   0.000   0.000   0.000  -1.223
  0.000   0.000   0.000  -3.788   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -3.657   0.000   0.000   0.000
 -1.185   0.000   0.000   0.000   0.000   1.086   0.000   0.000
  0.000  -1.185   0.000   0.000   0.000   0.000   1.086   0.000
  0.000   0.000  -1.223   0.000   0.000   0.000   0.000   1.097
  0.000   0.000   0.000  -1.185   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000  -1.223   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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   0.350   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   0.350   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.873   0.000   0.000   0.000   0.000   0.197   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   0.350   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.873   0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000   0.000   0.000   0.000
  0.350   0.000   0.000   0.000   0.000   0.280   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.350   0.000   0.000   0.000   0.000   0.280   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.197   0.000   0.000   0.000   0.000   0.558   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.350   0.000   0.000   0.000   0.000   0.280   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000   0.000   0.558   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   1.239  -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  -0.587   0.303   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.035   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   0.035   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.035   0.000
  0.000   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       ( 0.21642)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.43284 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.287974 eV

  energy  without entropy=      -25.016399  energy(sigma->0) =      -25.197449
 
    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    0.35
    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   234.09765   234.09765   234.09765
  Ewald    -780.88206  -780.88206  -780.88206     0.00000     0.00000     0.00000
  Hartree   146.81435   146.81435   146.81435     0.00000     0.00000     0.00000
  E(xc)    -159.28722  -159.28722  -159.28722     0.00000     0.00000     0.00000
  Local     245.50611   245.50611   245.50611     0.00000     0.00000     0.00000
  n-local  -143.16433  -143.96226  -142.39862     0.45338     0.13370     0.05441
  augment   144.04183   144.04183   144.04190    -0.00006    -0.00007    -0.00007
  Kinetic   306.54914   310.34720   318.01284    -0.72588    -0.21421    -0.08721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.24798    -1.24798    -1.24798     0.00000     0.00000     0.00000
  in kB     -42.59532   -42.59532   -42.59532     0.00000     0.00000     0.00000
  external pressure =      -42.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      334.88
  volume of cell :       46.94
      direct lattice vectors                 reciprocal lattice vectors
     3.607329521  0.000000000  0.000000000     0.277213377  0.000000000  0.000000000
     0.000000000  3.607329521  0.000000000     0.000000000  0.277213377  0.000000000
     0.000000000  0.000000000  3.607329521     0.000000000  0.000000000  0.277213377

  length of vectors
     3.607329521  3.607329521  3.607329521     0.277213377  0.277213377  0.277213377


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.120E-13 0.104E-13 -.127E-12   0.308E-14 -.118E-13 -.623E-14   -.149E-24 0.169E-20 -.250E-20   -.446E-13 -.291E-13 -.469E-14
   0.118E-13 0.244E-12 0.109E-12   0.309E-14 0.125E-13 0.264E-14   -.847E-20 0.169E-20 -.127E-20   -.397E-13 -.314E-13 0.190E-13
   0.244E-12 0.128E-13 -.200E-11   -.273E-14 -.128E-13 0.254E-14   -.296E-20 -.508E-20 0.000E+00   0.185E-13 -.321E-13 0.146E-13
   0.246E-12 -.108E-11 -.175E-11   -.272E-14 0.115E-13 -.551E-15   0.212E-20 0.868E-26 0.000E+00   0.129E-13 -.343E-13 0.301E-13
 -----------------------------------------------------------------------------------------------
   0.514E-12 -.812E-12 -.377E-11   0.719E-15 -.550E-15 -.159E-14   -.932E-20 -.169E-20 -.377E-20   -.529E-13 -.127E-12 0.591E-13
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.00000      1.80366      1.80366         0.000000      0.000000      0.000000
      1.80366      0.00000      1.80366         0.000000      0.000000      0.000000
      1.80366      1.80366      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 = 0.1461291E-01-0.146E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1053987E+02-0.105E+02


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


    POTLOK:  cpu time    0.45: 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   14.34: real time    6.63
   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) :-0.2810902E-01  (-0.1989305E-01)
 number of electron   32.0000042 magnetization 
 augmentation part    17.0185714 magnetization 

 Broyden mixing:
  rms(total) = 0.25136E+00    rms(broyden)= 0.25134E+00
  rms(prec ) = 0.60089E+00
  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   =      -441.56925274
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.76534981
  PAW double counting   =      2171.55183818    -2202.48161092
  entropy T*S    EENTRO =        -0.28530121
  eigenvalues    EBANDS =       162.41986053
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.31606866 eV

  energy without entropy =      -25.03076745  energy(sigma->0) =      -25.22096826


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




----------------------------------------- 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    0.23: 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) :-0.2187276E+00  (-0.8316813E-01)
 number of electron   32.0000044 magnetization 
 augmentation part    18.0277317 magnetization 

 Broyden mixing:
  rms(total) = 0.35059E+00    rms(broyden)= 0.35048E+00
  rms(prec ) = 0.84328E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4176
  0.4176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -431.20643119
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.23218259
  PAW double counting   =      2153.77387828    -2183.39457324
  entropy T*S    EENTRO =        -0.24067479
  eigenvalues    EBANDS =       151.01777439
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.53479629 eV

  energy without entropy =      -25.29412150  energy(sigma->0) =      -25.45457136


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




----------------------------------------- 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    0.23: 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) : 0.2180241E+00  (-0.3308985E-01)
 number of electron   32.0000044 magnetization 
 augmentation part    17.8326873 magnetization 

 Broyden mixing:
  rms(total) = 0.19997E+00    rms(broyden)= 0.19989E+00
  rms(prec ) = 0.48599E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3595
  0.3595  0.3595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -437.25937864
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.54193343
  PAW double counting   =      2165.58135905    -2196.38621062
  entropy T*S    EENTRO =        -0.21791691
  eigenvalues    EBANDS =       158.14039387
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.31677214 eV

  energy without entropy =      -25.09885523  energy(sigma->0) =      -25.24413317


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




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


    POTLOK:  cpu time    0.31: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1710241E-01  (-0.7718090E-03)
 number of electron   32.0000043 magnetization 
 augmentation part    17.7066002 magnetization 

 Broyden mixing:
  rms(total) = 0.12760E+00    rms(broyden)= 0.12756E+00
  rms(prec ) = 0.31126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3880
  0.4148  0.4148  0.3344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -438.25101891
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.59207400
  PAW double counting   =      2167.97293543    -2198.87246103
  entropy T*S    EENTRO =        -0.24921589
  eigenvalues    EBANDS =       159.22496898
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29966974 eV

  energy without entropy =      -25.05045385  energy(sigma->0) =      -25.21659777


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




----------------------------------------- Iteration    4(   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    0.23: 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) : 0.6530771E-02  (-0.2984235E-03)
 number of electron   32.0000043 magnetization 
 augmentation part    17.5975516 magnetization 

 Broyden mixing:
  rms(total) = 0.67273E-01    rms(broyden)= 0.67192E-01
  rms(prec ) = 0.16471E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9886
  2.5788  0.5446  0.5446  0.2863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -438.91419236
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.62359938
  PAW double counting   =      2169.82233539    -2200.74991833
  entropy T*S    EENTRO =        -0.25348253
  eigenvalues    EBANDS =       159.89547181
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29313897 eV

  energy without entropy =      -25.03965644  energy(sigma->0) =      -25.20864479


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




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


    POTLOK:  cpu time    0.40: real time    0.25
    SETDIJ:  cpu time    0.05: real time    0.05
     EDDAV:  cpu time    0.62: 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    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    0.54

 eigenvalue-minimisations  :    40
 total energy-change (2. order) : 0.1760705E-02  (-0.1387707E-03)
 number of electron   32.0000043 magnetization 
 augmentation part    17.5336219 magnetization 

 Broyden mixing:
  rms(total) = 0.31467E-01    rms(broyden)= 0.31409E-01
  rms(prec ) = 0.76655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9391
  2.5702  0.5477  0.5477  0.2819  0.7480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.35547676
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.64071304
  PAW double counting   =      2172.98910729    -2203.94369473
  entropy T*S    EENTRO =        -0.26740786
  eigenvalues    EBANDS =       160.36233308
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29137826 eV

  energy without entropy =      -25.02397040  energy(sigma->0) =      -25.20224231


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




----------------------------------------- Iteration    4(   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) : 0.4737274E-03  (-0.6980690E-04)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4766296 magnetization 

 Broyden mixing:
  rms(total) = 0.41570E-02    rms(broyden)= 0.36969E-02
  rms(prec ) = 0.52716E-02
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1208
  2.5744  1.8938  0.5485  0.5485  0.2806  0.8790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.67838024
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.65433800
  PAW double counting   =      2174.67076204    -2205.63476991
  entropy T*S    EENTRO =        -0.26712216
  eigenvalues    EBANDS =       160.68122006
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29090453 eV

  energy without entropy =      -25.02378237  energy(sigma->0) =      -25.20186381


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




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


    POTLOK:  cpu time    0.41: 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) : 0.1278309E-04  (-0.1348014E-05)
 number of electron   32.0000043 magnetization 
 augmentation part    17.4766296 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       235.09406458
  Ewald energy   TEWEN  =     -2345.96417922
  -1/2 Hartree   DENC   =      -439.70550068
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =        13.65565702
  PAW double counting   =      2174.77875787    -2205.75422730
  entropy T*S    EENTRO =        -0.27197207
  eigenvalues    EBANDS =       160.72334573
  atomic energy  EATOM  =      2382.15316232
  ---------------------------------------------------
  free energy    TOTEN  =       -25.29089175 eV

  energy without entropy =      -25.01891968  energy(sigma->0) =      -25.20023439


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -41.7333       2 -41.7333       3 -41.7333       4 -41.7333
 
 
 
 E-fermi :   8.4854     XC(G=0): -12.7819     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      -2.5537      2.00000
      2       2.3935      2.00000
      3       2.3935      2.00000
      4       2.3935      2.00000
      5       3.2822      2.00000
      6       3.2822      2.00000
      7       3.2822      2.00000
      8       5.7891      2.00000
      9       5.7891      2.00000
     10       5.7891      2.00000
     11       7.3928      2.00000
     12       7.3928      2.00000
     13       8.3793      1.77287
     14       8.3793      1.77287
     15       8.3793      1.77287
     16       8.5391      0.56305
     17       8.5391      0.56305
     18       8.5391      0.56305
     19       8.5391      0.56305
     20       8.5578      0.42920


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


 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
 -3.763   0.000   0.000   0.000   0.000  -1.193   0.000   0.000
  0.000  -3.763   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  -1.230
  0.000   0.000   0.000  -3.763   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  -1.230   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  -1.230   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   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   0.355   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   0.355   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.878   0.000   0.000   0.000   0.000   0.197   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   0.355   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   1.878   0.000   0.000   0.000   0.000   0.197   0.000   0.000   0.000   0.000   0.000   0.000
  0.355   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   0.355   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   0.197   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   0.355   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   0.197   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   0.035   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   0.035   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.035   0.000
  0.000   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       ( 0.21460)                                 |
|                                                                             |
|      The total occupancy of band no.    20 is   0.42920 electrons ...       |
|                                                                             |
 ----------------------------------------------------------------------------- 



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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -25.290892 eV

  energy  without entropy=      -25.018920  energy(sigma->0) =      -25.200234
 
    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    0.35
    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   235.09406   235.09406   235.09406
  Ewald    -781.98840  -781.98840  -781.98840     0.00000     0.00000     0.00000
  Hartree   146.46522   146.46522   146.46522     0.00000     0.00000     0.00000
  E(xc)    -159.35010  -159.35010  -159.35010     0.00000     0.00000     0.00000
  Local     246.16198   246.16198   246.16198     0.00000     0.00000     0.00000
  n-local  -143.09281  -143.88445  -142.32908     0.45378     0.13381     0.05445
  augment   144.03518   144.03519   144.03520     0.00013     0.00012     0.00011
  Kinetic   306.75299   310.56442   318.19852    -0.72701    -0.21450    -0.08732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.84551    -0.84551    -0.84551     0.00000     0.00000     0.00000
  in kB     -28.98109   -28.98109   -28.98109     0.00000     0.00000     0.00000
  external pressure =      -28.98 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
 -----------------------------------------------------------------------------------------------
   0.553E-14 0.160E-13 -.125E-12   -.305E-14 -.407E-14 0.331E-14   0.339E-20 -.339E-20 0.556E-21   -.910E-14 -.378E-13 0.571E-14
   0.595E-14 0.255E-12 0.111E-12   -.255E-14 0.656E-14 0.321E-14   -.169E-20 -.169E-20 -.784E-20   -.955E-14 -.207E-13 0.205E-13
   0.257E-12 0.146E-13 -.199E-11   0.227E-14 -.602E-14 0.316E-14   0.148E-20 -.424E-20 0.424E-21   -.319E-13 -.267E-13 0.196E-13
   0.256E-12 -.107E-11 -.175E-11   0.277E-14 0.460E-14 -.893E-14   0.953E-21 0.411E-26 -.424E-21   -.338E-13 -.234E-13 0.307E-13
 -----------------------------------------------------------------------------------------------
   0.525E-12 -.783E-12 -.376E-11   -.569E-15 0.107E-14 0.756E-15   0.413E-20 -.932E-20 -.728E-20   -.843E-13 -.109E-12 0.766E-13
 
 
 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
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2917896E-02-0.292E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.3319042E+01-0.332E+01


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


    POTLOK:  cpu time    0.45: 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   11.58: real time    5.50
    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):       63.583
                            User time (sec):       63.040
                          System time (sec):        0.543
                         Elapsed time (sec):       29.262
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        68537
                          Major page faults:            0
                 Voluntary context switches:          753
