 vasp.5.3.5 31Mar14 (build Jul 17 2014 13:01:49) gamma-only                     
  
 executed on             LinuxIFC date 2016.05.12  20:28:41
 running on    4 total cores
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Mo 08Apr2002                  
 POTCAR:    PAW_PBE Nb_pv 08Apr2002               
 POTCAR:    PAW_PBE Ta 17Jan2003                  
 POTCAR:    PAW_PBE W 08Apr2002                   
 POTCAR:    PAW_PBE Mo 08Apr2002                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Nb_pv 08Apr2002               
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Ta 17Jan2003                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE W 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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_PBE Mo 08Apr2002                  :
 energy of atom  1       EATOM= -217.5176
 kinetic energy error for atom=    0.0303 (will be added to EATOM!!)
  PAW_PBE Nb_pv 08Apr2002               :
 energy of atom  2       EATOM=-1043.3917
 kinetic energy error for atom=    0.0382 (will be added to EATOM!!)
  PAW_PBE Ta 17Jan2003                  :
 energy of atom  3       EATOM= -130.6506
 kinetic energy error for atom=    0.0210 (will be added to EATOM!!)
  PAW_PBE W 08Apr2002                   :
 energy of atom  4       EATOM= -204.6103
 kinetic energy error for atom=    0.0285 (will be added to EATOM!!)
 
 
 POSCAR: XYZ: Ta4W4Nb4Mo4                        
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      VASP found     45 degrees of freedom                                   |
|      the temperature will equal 2*E(kin)/ (degrees of freedom)              |
|      this differs from previous releases, where T was 2*E(kin)/(3 NIONS).   |
|      The new definition is more consistent                                  |
|                                                                             |
 ----------------------------------------------------------------------------- 

 


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


 ion  position               nearest neighbor table
   1  0.331  0.747  0.763-   2 2.52  14 2.54  15 2.56   7 2.57   5 2.82  16 2.95   4 2.99  12 2.99
                             8 3.01   9 3.07   6 3.16   9 3.41  12 3.48
   2  0.980  0.660  0.910-   6 2.47   1 2.52  10 2.65   5 2.73   3 2.74  14 2.80  15 2.83  11 2.87
                             7 2.92  12 2.98   9 3.42   8 3.42
   3  0.166  0.365  0.151-   6 2.52   9 2.54  12 2.62   5 2.67   2 2.74  15 3.00   4 3.03  16 3.04
                            13 3.14  10 3.36  11 3.38
   4  0.389  0.085  0.453-   7 2.47  16 2.58   9 2.60  13 2.62  12 2.73  14 2.77   1 2.99   3 3.03
                             8 3.11   5 3.37   6 3.48
   5  0.067  0.487  0.534-   3 2.67   2 2.73   9 2.78  11 2.81   1 2.82  10 2.84  13 2.92  16 2.93
                            12 3.01   7 3.10   4 3.37   7 3.40  14 3.51
   6  0.039  0.011  0.051-   2 2.47   3 2.52  12 2.72   8 2.82  11 2.85  10 2.92  13 2.92   9 2.98
                             7 3.04   1 3.16   7 3.46   4 3.48  14 3.53
   7  0.051  0.964  0.583-  14 2.46   4 2.47   1 2.57  13 2.66   2 2.92  11 2.94   9 3.02   6 3.04
                             5 3.10  10 3.12  12 3.20   5 3.40   6 3.46
   8  0.604  0.014  0.029-  11 2.57  14 2.66  13 2.72  10 2.81   6 2.82   9 2.87  12 2.91   1 3.01
                             4 3.11  15 3.15  15 3.35   2 3.42
   9  0.325  0.274  0.802-   3 2.54  15 2.60   4 2.60   5 2.78  16 2.84   8 2.87   6 2.98   7 3.02
                            11 3.03   1 3.07   1 3.41   2 3.42  11 3.43
  10  0.790  0.705  0.271-  15 2.56   2 2.65  16 2.65  14 2.76   8 2.81   5 2.84   6 2.92   7 3.12
                            12 3.14  13 3.17  12 3.36   3 3.36  13 3.44
  11  0.794  0.274  0.796-  15 2.53   8 2.57  13 2.79   5 2.81   6 2.85   2 2.87  14 2.89   7 2.94
                             9 3.03  16 3.12   3 3.38   9 3.43
  12  0.307  0.738  0.225-   3 2.62  15 2.64  16 2.66   6 2.72   4 2.73   8 2.91   2 2.98   1 2.99
                             5 3.01  10 3.14   7 3.20  10 3.36   1 3.48
  13  0.774  0.184  0.374-  16 2.53   4 2.62   7 2.66   8 2.72  11 2.79  14 2.82   5 2.92   6 2.92
                             3 3.14  10 3.17  10 3.44
  14  0.693  0.861  0.657-   7 2.46   1 2.54   8 2.66  10 2.76   4 2.77   2 2.80  13 2.82  11 2.89
                            16 3.11  15 3.15   5 3.51   6 3.53
  15  0.570  0.529  0.992-  11 2.53  10 2.56   1 2.56   9 2.60  12 2.64   2 2.83   3 3.00  16 3.03
                             8 3.15  14 3.15   8 3.35
  16  0.512  0.464  0.453-  13 2.53   4 2.58  10 2.65  12 2.66   9 2.84   5 2.93   1 2.95  15 3.03
                             3 3.04  14 3.11  11 3.12
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     6.4626561000
  
  Lattice vectors:
  
 A1 = (   6.4626561000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   6.4626561000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   6.4626561000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 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=     68
   number of dos      NEDOS =    301   number of ions     NIONS =     16
   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=   3685
   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   4   4   4
 NGX,Y,Z   is equivalent  to a cutoff of   6.17,  6.17,  6.17 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  12.35, 12.35, 12.35 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
 SYSTEM =  Mo4Nb4Ta4W4                             
 POSCAR =  XYZ: Ta4W4Nb4Mo4                        

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      2    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    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  =  224.6 eV  16.51 Ry    4.06 a.u.   7.90  7.90  7.90*2*pi/ulx,y,z
   ENINI  =  224.6     initial cutoff
   ENAUG  =  373.4 eV  augmentation charge cutoff
   NELM   =     50;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      1    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     12    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  = 2.0000    time-step for ionic-motion
   TEIN   = 1319.7    initial temperature
   TEBEG  = 1200.0;   TEEND  =1200.0 temperature during run
   SMASS  =   0.35    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.79E+14 period in steps = 40.00 mass=   0.111E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  95.94 92.00180.95183.85
  Ionic Valenz
   ZVAL   =   6.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     112.0000    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  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   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;  MAXMIX=  40

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.37E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.87       113.84
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.221058  2.307466 20.286066  1.490984
  Thomas-Fermi vector in A             =   2.356254
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



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


 molecular dynamics for ions
   using nose mass (canonical ensemble)
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before 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           12
 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)
 Fermi-smearing in eV        SIGMA  =   0.10


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


  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.33120996  0.74690970  0.76271945
   0.98037836  0.66016404  0.90997607
   0.16643746  0.36530615  0.15102695
   0.38940348  0.08466263  0.45261844
   0.06678531  0.48710809  0.53371626
   0.03903522  0.01134030  0.05093868
   0.05111989  0.96383148  0.58331092
   0.60388817  0.01371474  0.02858219
   0.32485865  0.27365088  0.80249412
   0.79047989  0.70495390  0.27084266
   0.79424779  0.27414017  0.79601770
   0.30740471  0.73815131  0.22466077
   0.77397914  0.18358481  0.37366735
   0.69272736  0.86077518  0.65654985
   0.57038577  0.52908292  0.99210058
   0.51226932  0.46403553  0.45305836
 
 position of ions in cartesian coordinates  (Angst):
   2.14049605  4.82702053  4.92919353
   6.33584818  4.26641318  5.88086243
   1.07562807  2.36084800  0.97603526
   2.51658080  0.54714546  2.92511733
   0.43161052  3.14801206  3.44922467
   0.25227121  0.07328843  0.32919917
   0.33037028  6.22891142  3.76973785
   3.90272157  0.08863367  0.18471685
   2.09944971  1.76851156  5.18624355
   5.10859968  4.55587463  1.75036294
   5.13295033  1.77167366  5.14438865
   1.98665090  4.77041806  1.45190530
   5.00196102  1.18644547  2.41488358
   4.47685868  5.56289395  4.24305586
   3.68620706  3.41928098  6.41160487
   3.31062044  2.99890206  2.92796039
 


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


 use seriel FFT for wavefunctions x direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1052

 maximum and minimum number of plane-waves per node :      1052     1052

 maximum number of plane-waves:      1052
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=    0   IYMIN=   -7   IZMIN=   -7

 WARNING: aliasing errors must be expected set NGX to  30 to avoid them
 WARNING: aliasing errors must be expected set NGY to  30 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  30 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node    34966. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        875. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :        325. kBytes
 
     INWAV:  cpu time    0.01: real time    0.01
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 48   NGY  = 48   NGZ  = 48)
  gives a total of   3375 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          856 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.274
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00


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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    0.06: real time    0.06
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.2708424E+03  (-0.2894555E+03)
 number of electron     112.0000076 magnetization 
 augmentation part       26.9478211 magnetization 

 Broyden mixing:
  rms(total) = 0.69053E+01    rms(broyden)= 0.69028E+01
  rms(prec ) = 0.11751E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -857.43466133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -589.77631354
  PAW double counting   =     28517.19363557   -27668.72049639
  entropy T*S    EENTRO =        -0.42851066
  eigenvalues    EBANDS =      -404.11721072
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -270.84236111 eV

  energy without entropy =     -270.41385045  energy(sigma->0) =     -270.62810578


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   178
 total energy-change (2. order) : 0.6893550E+02  (-0.6631249E+02)
 number of electron     112.0000056 magnetization 
 augmentation part       25.6662891 magnetization 

 Broyden mixing:
  rms(total) = 0.35896E+01    rms(broyden)= 0.35879E+01
  rms(prec ) = 0.56077E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3086
  1.3086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -902.55974629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -590.57599715
  PAW double counting   =     24017.71833302   -23168.66887799
  entropy T*S    EENTRO =        -0.36115567
  eigenvalues    EBANDS =      -289.90060884
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -201.90685696 eV

  energy without entropy =     -201.54570129  energy(sigma->0) =     -201.72627913


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.10: real time    0.10

 eigenvalue-minimisations  :   164
 total energy-change (2. order) : 0.2317333E+02  (-0.7802382E+01)
 number of electron     112.0000066 magnetization 
 augmentation part       25.3921017 magnetization 

 Broyden mixing:
  rms(total) = 0.25349E+01    rms(broyden)= 0.25342E+01
  rms(prec ) = 0.30642E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8395
  1.1172  0.5617

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -900.29662228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.66202643
  PAW double counting   =     21248.32412545   -20398.57106313
  entropy T*S    EENTRO =        -0.34447292
  eigenvalues    EBANDS =      -268.62466835
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -178.73353168 eV

  energy without entropy =     -178.38905876  energy(sigma->0) =     -178.56129522


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.2420917E+01  (-0.2227499E+01)
 number of electron     112.0000071 magnetization 
 augmentation part       25.2789627 magnetization 

 Broyden mixing:
  rms(total) = 0.15793E+01    rms(broyden)= 0.15792E+01
  rms(prec ) = 0.17390E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2069
  1.6384  1.1959  0.7865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -907.61881571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -591.90472014
  PAW double counting   =     18787.12658470   -17936.61668817
  entropy T*S    EENTRO =        -0.30325722
  eigenvalues    EBANDS =      -259.43691452
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.31261510 eV

  energy without entropy =     -176.00935787  energy(sigma->0) =     -176.16098649


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   199
 total energy-change (2. order) : 0.1570946E+00  (-0.6434906E+00)
 number of electron     112.0000069 magnetization 
 augmentation part       25.2557299 magnetization 

 Broyden mixing:
  rms(total) = 0.99201E+00    rms(broyden)= 0.99189E+00
  rms(prec ) = 0.12120E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1612
  1.7427  1.5543  0.7588  0.5888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -906.66034984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.12017675
  PAW double counting   =     17061.65531553   -16210.45765792
  entropy T*S    EENTRO =        -0.35436334
  eigenvalues    EBANDS =      -260.65948419
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -176.15552054 eV

  energy without entropy =     -175.80115721  energy(sigma->0) =     -175.97833887


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.12: real time    0.12

 eigenvalue-minimisations  :   206
 total energy-change (2. order) : 0.2047972E+00  (-0.1945538E+00)
 number of electron     112.0000071 magnetization 
 augmentation part       25.2608439 magnetization 

 Broyden mixing:
  rms(total) = 0.43209E+00    rms(broyden)= 0.43201E+00
  rms(prec ) = 0.52298E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1951
  2.4025  1.4807  0.7599  0.7599  0.5724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -910.44866279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02556949
  PAW double counting   =     15948.21508888   -15096.18508423
  entropy T*S    EENTRO =        -0.34209728
  eigenvalues    EBANDS =      -257.60559440
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.95072335 eV

  energy without entropy =     -175.60862607  energy(sigma->0) =     -175.77967471


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.12: real time    0.12

 eigenvalue-minimisations  :   208
 total energy-change (2. order) : 0.3823550E-01  (-0.6228240E-01)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2208873 magnetization 

 Broyden mixing:
  rms(total) = 0.96125E-01    rms(broyden)= 0.96020E-01
  rms(prec ) = 0.13793E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1608
  2.3390  1.3753  1.1532  0.7604  0.7604  0.5765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.58939001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.03818488
  PAW double counting   =     15391.36013039   -14538.97656085
  entropy T*S    EENTRO =        -0.34510927
  eigenvalues    EBANDS =      -256.76456920
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91248785 eV

  energy without entropy =     -175.56737858  energy(sigma->0) =     -175.73993322


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.07: real time    0.07
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.12

 eigenvalue-minimisations  :   207
 total energy-change (2. order) :-0.2886102E-02  (-0.1857553E-01)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2181476 magnetization 

 Broyden mixing:
  rms(total) = 0.53252E-01    rms(broyden)= 0.53214E-01
  rms(prec ) = 0.81883E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1403
  2.3740  1.3395  1.3395  0.8280  0.8280  0.7090  0.5643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.86772502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01305305
  PAW double counting   =     15313.69086211   -14461.24183008
  entropy T*S    EENTRO =        -0.34227547
  eigenvalues    EBANDS =      -256.58254841
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91537395 eV

  energy without entropy =     -175.57309848  energy(sigma->0) =     -175.74423622


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.4364135E-03  (-0.5610888E-02)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2220991 magnetization 

 Broyden mixing:
  rms(total) = 0.31871E-01    rms(broyden)= 0.31847E-01
  rms(prec ) = 0.39572E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1793
  2.4882  1.5373  1.5373  1.0246  0.7943  0.7943  0.5657  0.6930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.62507175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01642390
  PAW double counting   =     15319.85584636   -14467.42271853
  entropy T*S    EENTRO =        -0.34458415
  eigenvalues    EBANDS =      -256.80405436
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91581037 eV

  energy without entropy =     -175.57122622  energy(sigma->0) =     -175.74351829


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.12

 eigenvalue-minimisations  :   206
 total energy-change (2. order) :-0.1590423E-02  (-0.2461831E-02)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2262202 magnetization 

 Broyden mixing:
  rms(total) = 0.17833E-01    rms(broyden)= 0.17819E-01
  rms(prec ) = 0.25720E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1710
  2.5730  1.7759  1.5163  0.8758  0.8758  0.8827  0.8827  0.5784  0.5784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.25117161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.02488714
  PAW double counting   =     15302.84571223   -14450.41300625
  entropy T*S    EENTRO =        -0.34424685
  eigenvalues    EBANDS =      -257.17099714
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91740079 eV

  energy without entropy =     -175.57315394  energy(sigma->0) =     -175.74527736


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.06: real time    0.06
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.11: real time    0.11

 eigenvalue-minimisations  :   183
 total energy-change (2. order) :-0.8094552E-03  (-0.1205358E-02)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2255883 magnetization 

 Broyden mixing:
  rms(total) = 0.84942E-02    rms(broyden)= 0.84829E-02
  rms(prec ) = 0.10911E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2035
  2.5264  1.8775  1.8775  1.1379  1.1379  0.8178  0.8178  0.5616  0.6402  0.6402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.33871294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01935240
  PAW double counting   =     15288.65280854   -14436.20792883
  entropy T*S    EENTRO =        -0.34479382
  eigenvalues    EBANDS =      -257.10142676
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91821024 eV

  energy without entropy =     -175.57341642  energy(sigma->0) =     -175.74581333


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.05: real time    0.05
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.09: real time    0.10

 eigenvalue-minimisations  :   133
 total energy-change (2. order) :-0.5254945E-03  (-0.5885541E-03)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2246457 magnetization 

 Broyden mixing:
  rms(total) = 0.62447E-02    rms(broyden)= 0.62390E-02
  rms(prec ) = 0.84008E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1938
  2.3960  2.3960  1.8575  1.2973  0.8881  0.8881  0.8162  0.8162  0.6130  0.6130
  0.5509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.37097596
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01799561
  PAW double counting   =     15290.05771892   -14437.61410778
  entropy T*S    EENTRO =        -0.34473506
  eigenvalues    EBANDS =      -257.06983621
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91873574 eV

  energy without entropy =     -175.57400068  energy(sigma->0) =     -175.74636821


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.09: real time    0.09

 eigenvalue-minimisations  :   115
 total energy-change (2. order) :-0.2897912E-03  (-0.3340004E-03)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2248696 magnetization 

 Broyden mixing:
  rms(total) = 0.25480E-02    rms(broyden)= 0.25407E-02
  rms(prec ) = 0.43566E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2024
  2.8091  2.4264  1.5935  1.4919  1.0823  0.9005  0.9005  0.7329  0.7329  0.5601
  0.5992  0.5992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.34389221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01791864
  PAW double counting   =     15292.65195065   -14440.21113041
  entropy T*S    EENTRO =        -0.34498008
  eigenvalues    EBANDS =      -257.09425080
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91902553 eV

  energy without entropy =     -175.57404545  energy(sigma->0) =     -175.74653549


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.09: real time    0.09

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.1332347E-03  (-0.1540476E-03)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2251280 magnetization 

 Broyden mixing:
  rms(total) = 0.22920E-02    rms(broyden)= 0.22886E-02
  rms(prec ) = 0.26435E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2023
  2.8615  2.4372  1.9068  1.3428  1.1676  0.9677  0.9677  0.8399  0.8399  0.6321
  0.6321  0.5622  0.4721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.33289473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01779598
  PAW double counting   =     15291.28998338   -14438.84885452
  entropy T*S    EENTRO =        -0.34521485
  eigenvalues    EBANDS =      -257.10557802
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91915876 eV

  energy without entropy =     -175.57394391  energy(sigma->0) =     -175.74655134


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.04: real time    0.04
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.09: real time    0.09

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.9445293E-04  (-0.1002500E-03)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2252560 magnetization 

 Broyden mixing:
  rms(total) = 0.15973E-02    rms(broyden)= 0.15939E-02
  rms(prec ) = 0.19103E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2239
  3.1004  2.4618  2.1246  1.4604  1.4604  0.9654  0.9654  0.8323  0.8323  0.6648
  0.6648  0.5625  0.6168  0.4235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.32811370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01799524
  PAW double counting   =     15291.95961784   -14439.51943564
  entropy T*S    EENTRO =        -0.34537657
  eigenvalues    EBANDS =      -257.10914587
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91925322 eV

  energy without entropy =     -175.57387665  energy(sigma->0) =     -175.74656493


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




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


    POTLOK:  cpu time    0.02: real time    0.02
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.01: real time    0.01
  RMM-DIIS:  cpu time    0.03: real time    0.03
    ORTHCH:  cpu time    0.00: real time    0.00
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.07: real time    0.07

 eigenvalue-minimisations  :    89
 total energy-change (2. order) :-0.4645058E-04  (-0.4860955E-04)
 number of electron     112.0000072 magnetization 
 augmentation part       25.2252560 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       917.12252473
  Ewald energy   TEWEN  =     -6568.88993450
  -Hartree energ DENC   =      -911.33410496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -592.01785800
  PAW double counting   =     15291.87251286   -14439.43219152
  entropy T*S    EENTRO =        -0.34543908
  eigenvalues    EBANDS =      -257.10341494
  atomic energy  EATOM  =      6384.20860573
  ---------------------------------------------------
  free energy    TOTEN  =      -175.91929967 eV

  energy without entropy =     -175.57386059  energy(sigma->0) =     -175.74658013


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




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -36.6484       2 -36.2208       3 -36.4259       4 -36.3530       5 -34.0001
       6 -33.8565       7 -33.7895       8 -34.1021       9 -34.8192      10 -34.6891
      11 -34.5736      12 -34.8701      13 -38.8000      14 -38.6831      15 -38.5168
      16 -38.8476
 
 
 
 E-fermi :   6.5865     XC(G=0): -12.6530     alpha+bet :-13.8283


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7343      2.00000
      2     -24.5016      2.00000
      3     -24.4683      2.00000
      4     -24.4481      2.00000
      5     -24.3560      2.00000
      6     -24.3417      2.00000
      7     -24.2672      2.00000
      8     -24.2630      2.00000
      9     -24.2330      2.00000
     10     -24.1061      2.00000
     11     -24.0752      2.00000
     12     -24.0229      2.00000
     13      -1.3961      2.00000
     14       1.2811      2.00000
     15       1.3874      2.00000
     16       1.5938      2.00000
     17       1.6773      2.00000
     18       1.7972      2.00000
     19       1.8846      2.00000
     20       1.9975      2.00000
     21       2.2522      2.00000
     22       2.4558      2.00000
     23       2.5295      2.00000
     24       2.5500      2.00000
     25       2.7379      2.00000
     26       2.9431      2.00000
     27       2.9557      2.00000
     28       3.0312      2.00000
     29       3.1759      2.00000
     30       3.3198      2.00000
     31       3.4100      2.00000
     32       3.5749      2.00000
     33       3.6374      2.00000
     34       3.7742      2.00000
     35       3.8145      2.00000
     36       3.8643      2.00000
     37       3.9266      2.00000
     38       4.1122      2.00000
     39       4.2658      2.00000
     40       4.3088      2.00000
     41       4.4217      2.00000
     42       4.5195      2.00000
     43       4.7212      2.00000
     44       4.8863      2.00000
     45       4.9654      2.00000
     46       5.0231      2.00000
     47       5.2065      2.00000
     48       5.4180      1.99998
     49       5.4740      1.99996
     50       5.5737      1.99989
     51       5.6128      1.99984
     52       5.7943      1.99906
     53       5.9466      1.99591
     54       6.0760      1.98575
     55       6.1676      1.96579
     56       6.5036      1.38061
     57       6.7002      0.49970
     58       6.8466      0.14954
     59       7.0749      0.01762
     60       7.2043      0.00507
     61       7.3778      0.00095
     62       7.5117      0.00026
     63       7.6712      0.00006
     64       7.8063      0.00002
     65       7.9297      0.00000
     66       8.0938      0.00000
     67       8.3644      0.00000
     68       8.4332      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.257   0.009   0.005   0.008   0.002  -7.482   0.009   0.005
  0.009  -7.248   0.007  -0.011  -0.013   0.009  -7.473   0.007
  0.005   0.007  -7.274  -0.000   0.005   0.005   0.007  -7.499
  0.008  -0.011  -0.000  -7.260   0.003   0.008  -0.011  -0.000
  0.002  -0.013   0.005   0.003  -7.263   0.003  -0.013   0.005
 -7.482   0.009   0.005   0.008   0.003  -7.697   0.009   0.005
  0.009  -7.473   0.007  -0.011  -0.013   0.009  -7.687   0.007
  0.005   0.007  -7.499  -0.000   0.005   0.005   0.007  -7.713
  0.008  -0.011  -0.000  -7.485   0.003   0.008  -0.011  -0.000
  0.003  -0.013   0.005   0.003  -7.488   0.003  -0.013   0.005
  0.005  -0.008   0.002  -0.004   0.002   0.005  -0.008   0.002
  0.009  -0.016   0.004  -0.009   0.004   0.009  -0.016   0.004
 -0.017   0.002  -0.005   0.001  -0.002  -0.017   0.002  -0.005
  0.001   0.003   0.006  -0.017  -0.001   0.001   0.003   0.006
  0.010   0.001   0.009   0.000  -0.016   0.010   0.001   0.009
 -0.021   0.004  -0.005   0.001  -0.001  -0.021   0.005  -0.005
  0.001   0.003   0.008  -0.021  -0.002   0.001   0.003   0.008
  0.011   0.001   0.012   0.001  -0.020   0.011   0.001   0.012
 total augmentation occupancy for first ion, spin component:           1
  2.439  -0.034   0.131   0.152  -0.090  -3.423   0.026  -0.127  -0.077   0.114  -0.017  -0.011   0.002   0.007  -0.036   0.003
 -0.034   1.977  -0.104  -0.022   0.224   0.016  -2.797   0.164   0.053  -0.385   0.006  -0.003   0.053  -0.039   0.025  -0.007
  0.131  -0.104   2.584  -0.102  -0.044  -0.139   0.167  -3.581   0.071   0.167   0.013   0.002   0.005  -0.048  -0.019   0.001
  0.152  -0.022  -0.102   2.274   0.396  -0.073   0.044   0.069  -3.257  -0.392  -0.067   0.013   0.024  -0.038   0.020  -0.002
 -0.090   0.224  -0.044   0.396   2.532   0.122  -0.385   0.175  -0.395  -3.646  -0.013  -0.007  -0.079   0.026   0.024   0.010
 -3.423   0.016  -0.139  -0.073   0.122   5.381   0.112   0.082  -0.089  -0.072  -0.034   0.017   0.026  -0.060   0.033  -0.011
  0.026  -2.797   0.167   0.044  -0.385   0.112   4.643  -0.184  -0.146   0.469  -0.099  -0.008  -0.092  -0.012  -0.033   0.011
 -0.127   0.164  -3.581   0.069   0.175   0.082  -0.184   5.321  -0.048  -0.337  -0.131  -0.002  -0.002   0.092   0.034  -0.003
 -0.077   0.053   0.071  -3.257  -0.395  -0.089  -0.146  -0.048   5.258   0.322   0.160  -0.018  -0.028   0.050  -0.010   0.003
  0.114  -0.385   0.167  -0.392  -3.646  -0.072   0.469  -0.337   0.322   5.633   0.228   0.012   0.094   0.024   0.004  -0.013
 -0.017   0.006   0.013  -0.067  -0.013  -0.034  -0.099  -0.131   0.160   0.228   2.027  -0.097  -0.032   0.020   0.024   0.004
 -0.011  -0.003   0.002   0.013  -0.007   0.017  -0.008  -0.002  -0.018   0.012  -0.097   0.006   0.000   0.000   0.001  -0.000
  0.002   0.053   0.005   0.024  -0.079   0.026  -0.092  -0.002  -0.028   0.094  -0.032   0.000   0.294  -0.010  -0.039  -0.033
  0.007  -0.039  -0.048  -0.038   0.026  -0.060  -0.012   0.092   0.050   0.024   0.020   0.000  -0.010   0.282   0.016   0.000
 -0.036   0.025  -0.019   0.020   0.024   0.033  -0.033   0.034  -0.010   0.004   0.024   0.001  -0.039   0.016   0.319   0.003
  0.003  -0.007   0.001  -0.002   0.010  -0.011   0.011  -0.003   0.003  -0.013   0.004  -0.000  -0.033   0.000   0.003   0.004
  0.001   0.003   0.004   0.008  -0.003   0.005   0.003  -0.007  -0.016  -0.002  -0.002  -0.000   0.000  -0.031  -0.001   0.000
  0.002  -0.000  -0.002  -0.004   0.004   0.002   0.003   0.003   0.003  -0.011  -0.007  -0.000   0.004  -0.002  -0.033  -0.000


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


    CHARGE:  cpu time    0.01: real time    0.01
    FORLOC:  cpu time    0.00: real time    0.00
    FORNL :  cpu time    0.05: real time    0.05
    FORCOR:  cpu time    0.03: real time    0.03
    FORHAR:  cpu time    0.01: real time    0.01
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :      269.92
      direct lattice vectors                 reciprocal lattice vectors
     6.462656100  0.000000000  0.000000000     0.154735141  0.000000000  0.000000000
     0.000000000  6.462656100  0.000000000     0.000000000  0.154735141  0.000000000
     0.000000000  0.000000000  6.462656100     0.000000000  0.000000000  0.154735141

  length of vectors
     6.462656100  6.462656100  6.462656100     0.154735141  0.154735141  0.154735141


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.662E+02 0.374E+02 -.646E+01   0.677E+02 -.383E+02 0.639E+01   -.823E+00 0.460E+00 -.115E+00   0.951E-03 0.139E-02 0.273E-02
   0.308E+02 0.927E+02 -.348E+02   -.319E+02 -.953E+02 0.340E+02   0.119E+01 0.147E+01 0.345E+00   0.156E-02 0.199E-02 -.369E-03
   -.215E+02 -.332E+02 0.123E+02   0.219E+02 0.354E+02 -.108E+02   -.593E+00 -.124E+01 -.796E+00   0.265E-02 -.891E-03 -.395E-02
   -.485E+02 -.121E+02 0.249E+02   0.501E+02 0.118E+02 -.268E+02   -.246E+01 -.441E+00 0.743E+00   -.308E-02 -.280E-03 0.402E-02
   0.246E+02 0.214E+02 0.283E+02   -.255E+02 -.216E+02 -.294E+02   0.303E+00 0.370E-01 0.749E+00   0.858E-02 0.518E-04 0.604E-02
   -.628E+02 -.413E+02 -.546E+02   0.626E+02 0.417E+02 0.550E+02   0.850E+00 -.787E+00 -.224E-01   0.576E-02 -.232E-02 -.813E-02
   -.160E+02 -.227E+02 0.578E+02   0.152E+02 0.225E+02 -.587E+02   0.156E+01 0.158E+01 -.149E+01   0.429E-02 0.152E-02 0.965E-02
   0.991E+02 -.323E+02 -.359E+02   -.100E+03 0.309E+02 0.385E+02   0.331E+00 0.158E+01 -.941E+00   -.108E-02 -.214E-02 -.141E-01
   -.319E+02 -.221E+02 -.935E+01   0.315E+02 0.229E+02 0.873E+01   -.419E+00 -.157E+01 0.213E+00   -.473E-03 -.231E-02 0.652E-03
   0.261E+02 0.443E+02 -.130E+02   -.264E+02 -.445E+02 0.146E+02   0.141E+01 0.573E+00 0.337E+00   -.633E-04 0.178E-02 -.225E-02
   0.275E+02 -.624E+02 0.575E+01   -.267E+02 0.625E+02 -.674E+01   0.563E+00 0.352E+00 0.554E+00   -.661E-03 -.273E-02 0.306E-02
   -.296E+02 0.203E+02 -.133E+02   0.286E+02 -.211E+02 0.130E+02   -.511E+00 0.139E+01 0.118E+01   -.373E-03 0.107E-02 -.267E-02
   0.373E+02 -.569E+02 0.120E+02   -.376E+02 0.563E+02 -.108E+02   0.511E+00 0.142E+01 -.764E+00   -.301E-03 -.254E-02 0.570E-03
   0.669E+02 0.528E+02 0.379E+02   -.674E+02 -.527E+02 -.388E+02   -.126E+01 -.251E+01 0.107E+01   -.141E-02 0.183E-02 0.499E-02
   -.775E+01 0.319E+02 -.121E+02   0.792E+01 -.309E+02 0.122E+02   0.515E+00 -.638E+00 -.639E-01   -.234E-02 0.842E-03 -.257E-02
   -.304E+02 -.196E+02 -.578E+00   0.302E+02 0.203E+02 -.356E+00   0.114E+01 -.684E-01 0.181E+00   -.488E-02 0.676E-03 0.218E-02
 -----------------------------------------------------------------------------------------------
   -.233E+01 -.163E+01 -.118E+01   -.426E-13 0.284E-13 0.142E-13   0.232E+01 0.163E+01 0.118E+01   0.912E-02 -.205E-02 -.139E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.14050      4.82702      4.92919         0.677975     -0.395216     -0.186395
      6.33585      4.26641      5.88086         0.092925     -1.069422     -0.466631
      1.07563      2.36085      0.97604        -0.219428      0.884454      0.622354
      2.51658      0.54715      2.92512        -0.869823     -0.746472     -1.128219
      0.43161      3.14801      3.44922        -0.575503     -0.096139     -0.307555
      0.25227      0.07329      0.32920         0.677031     -0.414522      0.384355
      0.33037      6.22891      3.76974         0.834421      1.435975     -2.378268
      3.90272      0.08863      0.18472        -0.774625      0.101033      1.669782
      2.09945      1.76851      5.18624        -0.885817     -0.798443     -0.408493
      5.10860      4.55587      1.75036         1.103392      0.345666      1.944696
      5.13295      1.77167      5.14439         1.306304      0.452397     -0.436778
      1.98665      4.77042      1.45191        -1.510348      0.631186      0.879284
      5.00196      1.18645      2.41488         0.290324      0.864764      0.392917
      4.47686      5.56289      4.24306        -1.777998     -2.326538      0.188062
      3.68621      3.41928      6.41160         0.685503      0.411005     -0.019418
      3.31062      2.99890      2.92796         0.948591      0.717715     -0.750355
 -----------------------------------------------------------------------------------
    total drift:                                0.002926     -0.002556     -0.000662


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -175.91929967 eV

  energy  without entropy=     -175.57386059  energy(sigma->0) =     -175.74658013
 


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


    POTLOK:  cpu time    0.03: real time    0.03


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



  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =      -175.919300  see above
  kinetic energy EKIN   =         2.540918
  kin. lattice  EKIN_LAT=         0.000000  (temperature 1310.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000061
  ---------------------------------------------------
  total energy   ETOTAL =      -173.378321 eV

  maximum distance moved by ions :      0.31E-02


 mean value of Nose-termostat <S>:     1.001 mean value of <T> :  1310.487
 mean temperature <T/S>/<1/S>  :  1310.487

    WAVPRE:  cpu time    0.01: real time    0.01
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00
    ORTHCH:  cpu time    0.01: real time    0.00
 writing wavefunctions
     LOOP+:  cpu time    1.80: real time    1.85
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    35616. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :        875. kBytes
   fftplans  :       1025. kBytes
   grid      :       2617. kBytes
   one-center:        124. kBytes
   wavefun   :        975. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        2.216
                            User time (sec):        2.119
                          System time (sec):        0.097
                         Elapsed time (sec):        2.420
  
                   Maximum memory used (kb):       40552.
                   Average memory used (kb):           0.
  
                          Minor page faults:        11730
                          Major page faults:            6
                 Voluntary context switches:          891
