 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Dec 20 2017 16:09:56) complex          
  
 executed on             LinuxIFC date 2018.04.05  16:25:14
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,    1 groups


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


 INCAR:
 POTCAR:    PAW_PBE Al 04Jan2001                  
 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                             
   LEXCH  = PE                                                                  
   EATOM  =    53.5387 eV,    3.9350 Ry                                         
                                                                                
   TITEL  = PAW_PBE Al 04Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  291.052                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.939    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.966    radius for radial grids                                 
   RDEPT  =    1.856    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1511.1048   2.0000                                         
     2  0  0.50      -108.1629   2.0000                                         
     2  1  1.50       -69.6402   6.0000                                         
     3  0  0.50        -7.7528   2.0000                                         
     3  1  1.50        -2.7121   1.0000                                         
     3  2  2.50        -2.7212   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -7.7528455     23  1.900                                             
     0     -3.3096929     23  1.900                                             
     1     -2.7120682     23  1.900                                             
     1     13.6058260     23  1.900                                             
     2     -2.7211652      7  1.900                                             
  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=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0003 (will be added to EATOM!!)
 
 
 POSCAR: Al                                      
  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
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.86   3 2.86   4 2.86   2 2.86   3 2.86   2 2.86   4 2.86   2 2.86
                             3 2.86   4 2.86   3 2.86   4 2.86
   2  0.000  0.500  0.500-   1 2.86   3 2.86   4 2.86   1 2.86   4 2.86   1 2.86   3 2.86   1 2.86
                             3 2.86   4 2.86   4 2.86   3 2.86
   3  0.500  0.000  0.500-   1 2.86   2 2.86   4 2.86   1 2.86   4 2.86   2 2.86   4 2.86   4 2.86
                             1 2.86   2 2.86   1 2.86   2 2.86
   4  0.500  0.500  0.000-   1 2.86   2 2.86   3 2.86   2 2.86   3 2.86   1 2.86   3 2.86   3 2.86
                             1 2.86   2 2.86   2 2.86   1 2.86
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0400000000
  
  Lattice vectors:
  
 A1 = (   4.0400000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0400000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0400000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.0400000000
  
  Lattice vectors:
  
 A1 = (   2.0200000000,   2.0200000000,  -0.0000000000)
 A2 = (   2.0200000000,   0.0000000000,  -2.0200000000)
 A3 = (   0.0000000000,   2.0200000000,  -2.0200000000)
 
   4 primitive cells build up your supercell.
 

 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 .
 The point group associated with its full space group is D_2d.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     4.0400000000
  
  Lattice vectors:
  
 A1 = (   2.0200000000,   2.0200000000,  -0.0000000000)
 A2 = (   2.0200000000,   0.0000000000,  -2.0200000000)
 A3 = (   0.0000000000,   2.0200000000,  -2.0200000000)
 
   4 primitive cells build up your supercell.
 

 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 dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     4 'primitive' translations

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    4    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   11     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   15     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   16    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   17     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   18    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   19     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   23     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   25     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   26    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   27     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   28    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   29     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   31     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   32    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   33     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   35     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   37     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   39     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   40    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   41     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   42    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   43     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.250000  0.250000  0.250000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.061881  0.061881  0.061881      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=     10
   number of dos      NEDOS =     10   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 127675
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=   120 NGYF=  120 NGZF=  120
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  12.34, 12.34, 12.34 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  24.69, 24.69, 24.69 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  Al                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   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  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  500.0 eV  36.75 Ry    6.06 a.u.   7.37  7.37  7.37*2*pi/ulx,y,z
   ENINI  =  500.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  7; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   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
 Ionic relaxation
   EDIFFG = -.1E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1000    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=  -0.373E-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 =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      12.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.25E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      16.48       111.25
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.927728  1.753151 11.710246  0.860679
  Thomas-Fermi vector in A             =   2.053828
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 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     =    PE    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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 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
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 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            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  :      500.00
  volume of cell :       65.94
      direct lattice vectors                 reciprocal lattice vectors
     4.040000000  0.000000000  0.000000000     0.247524752  0.000000000  0.000000000
     0.000000000  4.040000000  0.000000000     0.000000000  0.247524752  0.000000000
     0.000000000  0.000000000  4.040000000     0.000000000  0.000000000  0.247524752

  length of vectors
     4.040000000  4.040000000  4.040000000     0.247524752  0.247524752  0.247524752


 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.06188119  0.06188119  0.06188119       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.25000000  0.25000000  0.25000000       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  2.02000000  2.02000000
   2.02000000  0.00000000  2.02000000
   2.02000000  2.02000000  0.00000000
 


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


 k-point  1 :   0.2500 0.2500 0.2500  plane waves:    1677

 maximum and minimum number of plane-waves per node :      1677     1677

 maximum number of plane-waves:      1677
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


 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 MPI-rank0    74327. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        214. kBytes
   fftplans  :      32136. kBytes
   grid      :      11692. kBytes
   one-center:         12. kBytes
   wavefun   :        273. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      12.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges       123905 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.439
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.1208: real time    0.1209
    SETDIJ:  cpu time    0.3225: real time    0.3238
     EDDAV:  cpu time    0.0381: real time    0.2317
       DOS:  cpu time    0.0002: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.4817: real time    0.6771

 eigenvalue-minimisations  :    20
 total energy-change (2. order) : 0.5471519E+01  (-0.3716812E+03)
 number of electron      12.0000000 magnetization 
 augmentation part       12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.40422500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95234426
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        63.82445161
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         5.47151942 eV

  energy without entropy =        5.47151942  energy(sigma->0) =        5.47151942


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




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


     EDDAV:  cpu time    0.0302: real time    0.0303
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0303: real time    0.0304

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.1917645E+02  (-0.1887721E+02)
 number of electron      12.0000000 magnetization 
 augmentation part       12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.40422500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95234426
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =        -0.04836474
  eigenvalues    EBANDS =        44.69636611
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -13.70493081 eV

  energy without entropy =      -13.65656608  energy(sigma->0) =      -13.68880924


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




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


     EDDAV:  cpu time    0.0316: real time    0.0317
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0317: real time    0.0318

 eigenvalue-minimisations  :    22
 total energy-change (2. order) :-0.5841449E+00  (-0.4839695E+00)
 number of electron      12.0000000 magnetization 
 augmentation part       12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.40422500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95234426
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =        -0.14932757
  eigenvalues    EBANDS =        44.21318402
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.28907574 eV

  energy without entropy =      -14.13974817  energy(sigma->0) =      -14.23929988


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




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


     EDDAV:  cpu time    0.0475: real time    0.0755
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0475: real time    0.0756

 eigenvalue-minimisations  :    36
 total energy-change (2. order) :-0.8187560E-02  (-0.8170885E-02)
 number of electron      12.0000000 magnetization 
 augmentation part       12.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.40422500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95234426
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        44.20501249
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.29726330 eV

  energy without entropy =      -14.14791970  energy(sigma->0) =      -14.24748210


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




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


     EDDAV:  cpu time    0.0299: real time    0.0299
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1056: real time    0.1056
    MIXING:  cpu time    0.0040: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    0.1396: real time    0.1396

 eigenvalue-minimisations  :    20
 total energy-change (2. order) :-0.3592083E-06  (-0.3586305E-06)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1532814 magnetization 

 Broyden mixing:
  rms(total) = 0.25467E+00    rms(broyden)= 0.25467E+00
  rms(prec ) = 0.45597E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.40422500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.95234426
  PAW double counting   =       264.80062850     -136.98248303
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        44.20501213
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.29726366 eV

  energy without entropy =      -14.14792006  energy(sigma->0) =      -14.24748246


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




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


    POTLOK:  cpu time    0.1147: real time    0.1147
    SETDIJ:  cpu time    0.3205: real time    0.3207
    EDDIAG:  cpu time    0.0084: real time    0.0085
  RMM-DIIS:  cpu time    0.0286: real time    0.0287
    ORTHCH:  cpu time    0.0002: real time    0.0002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1049: real time    0.1057
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    0.5815: real time    0.5828

 eigenvalue-minimisations  :    21
 total energy-change (2. order) : 0.4939930E-01  (-0.5459592E-03)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1551719 magnetization 

 Broyden mixing:
  rms(total) = 0.14891E+00    rms(broyden)= 0.14891E+00
  rms(prec ) = 0.27979E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3609
  2.3609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.34175644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.81396266
  PAW double counting   =       377.27963641     -249.47605065
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        44.06812098
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.24786436 eV

  energy without entropy =      -14.09852076  energy(sigma->0) =      -14.19808316


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




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


    POTLOK:  cpu time    0.1121: real time    0.1131
    SETDIJ:  cpu time    0.3204: real time    0.3204
    EDDIAG:  cpu time    0.0082: real time    0.0082
  RMM-DIIS:  cpu time    0.0298: real time    0.0298
    ORTHCH:  cpu time    0.0002: real time    0.0002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0991: real time    0.0991
    MIXING:  cpu time    0.0033: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    0.5733: real time    0.5743

 eigenvalue-minimisations  :    22
 total energy-change (2. order) : 0.3590588E-01  (-0.1638385E-02)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1587542 magnetization 

 Broyden mixing:
  rms(total) = 0.23709E-01    rms(broyden)= 0.23709E-01
  rms(prec ) = 0.25810E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8031
  2.8031  2.8031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.39779283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.54491277
  PAW double counting   =       603.90388093     -476.12980734
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        43.92052553
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21195848 eV

  energy without entropy =      -14.06261488  energy(sigma->0) =      -14.16217728


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




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


    POTLOK:  cpu time    0.1092: real time    0.1092
    SETDIJ:  cpu time    0.3180: real time    0.3180
    EDDIAG:  cpu time    0.0086: real time    0.0086
  RMM-DIIS:  cpu time    0.0301: real time    0.0301
    ORTHCH:  cpu time    0.0009: real time    0.0009
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1083: real time    0.1085
    MIXING:  cpu time    0.0039: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    0.5790: real time    0.6041

 eigenvalue-minimisations  :    22
 total energy-change (2. order) : 0.7412640E-04  (-0.2590316E-04)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1592989 magnetization 

 Broyden mixing:
  rms(total) = 0.15562E-02    rms(broyden)= 0.15562E-02
  rms(prec ) = 0.31752E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2432
  1.1847  2.9496  2.5955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.41042609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.52771356
  PAW double counting   =       559.74041493     -431.97684188
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        43.92653425
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21188435 eV

  energy without entropy =      -14.06254076  energy(sigma->0) =      -14.16210315


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




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


    POTLOK:  cpu time    0.1140: real time    0.1148
    SETDIJ:  cpu time    0.3151: real time    0.3155
    EDDIAG:  cpu time    0.0082: real time    0.0082
  RMM-DIIS:  cpu time    0.0314: real time    0.0314
    ORTHCH:  cpu time    0.0002: real time    0.0002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1013: real time    0.1013
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.5737: real time    0.5749

 eigenvalue-minimisations  :    24
 total energy-change (2. order) : 0.2792627E-05  (-0.1972246E-05)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1594669 magnetization 

 Broyden mixing:
  rms(total) = 0.11731E-02    rms(broyden)= 0.11731E-02
  rms(prec ) = 0.12276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6957
  4.8254  0.9409  2.5082  2.5082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.41258545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.52393082
  PAW double counting   =       559.44849398     -431.68531014
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        43.92530288
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21188156 eV

  energy without entropy =      -14.06253796  energy(sigma->0) =      -14.16210036


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




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


    POTLOK:  cpu time    0.1088: real time    0.1089
    SETDIJ:  cpu time    0.3166: real time    0.3167
    EDDIAG:  cpu time    0.0082: real time    0.0082
  RMM-DIIS:  cpu time    0.0308: real time    0.0308
    ORTHCH:  cpu time    0.0002: real time    0.0002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0993: real time    0.0996
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    0.5676: real time    0.5680

 eigenvalue-minimisations  :    23
 total energy-change (2. order) : 0.2132327E-05  (-0.2099595E-06)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1595290 magnetization 

 Broyden mixing:
  rms(total) = 0.15595E-02    rms(broyden)= 0.15595E-02
  rms(prec ) = 0.15924E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0039
  2.6551  2.5000  2.5000  0.9935  1.3711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.41255538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.52430737
  PAW double counting   =       553.65965447     -425.89598912
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        43.92516997
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21187943 eV

  energy without entropy =      -14.06253583  energy(sigma->0) =      -14.16209823


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




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


    POTLOK:  cpu time    0.1094: real time    0.1101
    SETDIJ:  cpu time    0.3167: real time    0.3173
    EDDIAG:  cpu time    0.0082: real time    0.0082
  RMM-DIIS:  cpu time    0.0227: real time    0.0227
    ORTHCH:  cpu time    0.0002: real time    0.0002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1045: real time    0.1045
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.5653: real time    0.5667

 eigenvalue-minimisations  :    16
 total energy-change (2. order) : 0.1248754E-05  (-0.2316401E-08)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1595283 magnetization 

 Broyden mixing:
  rms(total) = 0.61702E-03    rms(broyden)= 0.61702E-03
  rms(prec ) = 0.61831E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9915
  2.9197  2.7586  2.5770  1.9756  0.9926  0.7256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.41210999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.52470701
  PAW double counting   =       557.32875311     -429.56467481
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        43.92471252
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21187818 eV

  energy without entropy =      -14.06253458  energy(sigma->0) =      -14.16209698


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




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


    POTLOK:  cpu time    0.1093: real time    0.1093
    SETDIJ:  cpu time    0.3172: real time    0.3172
    EDDIAG:  cpu time    0.0083: real time    0.0083
  RMM-DIIS:  cpu time    0.0195: real time    0.0195
    ORTHCH:  cpu time    0.0002: real time    0.0002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1002: real time    0.1002
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    0.5583: real time    0.5584

 eigenvalue-minimisations  :    13
 total energy-change (2. order) : 0.7588488E-07  (-0.2275785E-09)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1595271 magnetization 

 Broyden mixing:
  rms(total) = 0.19683E-03    rms(broyden)= 0.19683E-03
  rms(prec ) = 0.19727E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9253
  2.6327  2.6327  2.6855  2.4192  0.9937  1.2788  0.8346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.41210589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.52474534
  PAW double counting   =       556.65166525     -428.88757426
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        43.92473414
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21187810 eV

  energy without entropy =      -14.06253451  energy(sigma->0) =      -14.16209690


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




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


    POTLOK:  cpu time    0.1094: real time    0.1096
    SETDIJ:  cpu time    0.3150: real time    0.3160
    EDDIAG:  cpu time    0.0082: real time    0.0082
  RMM-DIIS:  cpu time    0.0164: real time    0.0164
    ORTHCH:  cpu time    0.0002: real time    0.0002
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1005: real time    0.1005
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    0.5535: real time    0.5549

 eigenvalue-minimisations  :     8
 total energy-change (2. order) :-0.1726028E-07  (-0.2231163E-10)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1595269 magnetization 

 Broyden mixing:
  rms(total) = 0.73358E-04    rms(broyden)= 0.73358E-04
  rms(prec ) = 0.73513E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9127
  3.3900  2.6931  2.5434  2.4454  1.5223  0.9968  0.9554  0.7555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.41209466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.52476792
  PAW double counting   =       556.46363004     -428.69954480
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        43.92475122
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21187812 eV

  energy without entropy =      -14.06253452  energy(sigma->0) =      -14.16209692


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




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


    POTLOK:  cpu time    0.1086: real time    0.1088
    SETDIJ:  cpu time    0.3171: real time    0.3171
    EDDIAG:  cpu time    0.0082: real time    0.0082
  RMM-DIIS:  cpu time    0.0141: real time    0.0141
    ORTHCH:  cpu time    0.0002: real time    0.0002
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4483: real time    0.4484

 eigenvalue-minimisations  :     4
 total energy-change (2. order) : 0.3993534E-08  ( 0.7113381-191)
 number of electron      12.0000000 magnetization 
 augmentation part       -0.1595269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.81500695
  Ewald energy   TEWEN  =      -294.15314298
  -Hartree energ DENC   =        -0.41209294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -104.52477637
  PAW double counting   =       556.34084608     -428.57676138
  entropy T*S    EENTRO =        -0.14934360
  eigenvalues    EBANDS =        43.92475850
  atomic energy  EATOM  =       214.15364153
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.21187812 eV

  energy without entropy =      -14.06253452  energy(sigma->0) =      -14.16209692


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




 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -72.5910       2 -72.5910       3 -72.5910       4 -72.5910
 
 
 
 E-fermi :   7.2948     XC(G=0): -10.1988     alpha+bet :-14.8901


 k-point     1 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.4398      2.00000
      2       2.9644      2.00000
      3       2.9644      2.00000
      4       2.9644      2.00000
      5       7.2545      1.33333
      6       7.2545      1.33333
      7       7.2545      1.33333
      8      11.4518     -0.00000
      9      11.6704     -0.00000
     10      11.6704     -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
  8.443  14.390   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 14.390  24.524   0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000   1.988   0.000  -0.000   5.731   0.000  -0.000
 -0.000  -0.000   0.000   1.988   0.000   0.000   5.731   0.000
 -0.000  -0.000  -0.000   0.000   1.988  -0.000   0.000   5.731
  0.000   0.000   5.731   0.000  -0.000  16.437   0.000  -0.000
 -0.000  -0.000   0.000   5.731   0.000   0.000  16.437   0.000
 -0.000  -0.000  -0.000   0.000   5.731  -0.000   0.000  16.437
 total augmentation occupancy for first ion, spin component:           1
  3.361  -0.823   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.823   0.277  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   1.080  -0.000  -0.000  -0.068  -0.000   0.000
 -0.000  -0.000  -0.000   1.080  -0.000   0.000  -0.068   0.000
  0.000   0.000  -0.000   0.000   1.080   0.000  -0.000  -0.068
 -0.000  -0.000  -0.068   0.000   0.000   0.005   0.000   0.000
  0.000  -0.000  -0.000  -0.068  -0.000   0.000   0.005   0.000
 -0.000   0.000   0.000  -0.000  -0.068   0.000  -0.000   0.005


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.437   0.333   0.000   0.770
    2        0.437   0.333   0.000   0.770
    3        0.437   0.333   0.000   0.770
    4        0.437   0.333   0.000   0.770
--------------------------------------------------
tot          1.748   1.333   0.000   3.081
 
    CHARGE:  cpu time    0.1001: real time    0.1001
    FORLOC:  cpu time    0.0074: real time    0.0074
    FORNL :  cpu time    0.5441: real time    0.5456
    STRESS:  cpu time    1.6931: real time    1.6945
    FORCOR:  cpu time    0.1197: real time    0.1199
    FORHAR:  cpu time    0.0299: real time    0.0299
    MIXING:  cpu time    0.0050: real time    0.0050
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    -0.81501    -0.81501    -0.81501
  Ewald     -98.05109   -98.05109   -98.05109    -0.00000    -0.00000    -0.00000
  Hartree     0.13736     0.13736     0.13736    -0.00000    -0.00000    -0.00000
  E(xc)     -34.31191   -34.31191   -34.31191     0.00000     0.00000     0.00000
  Local       1.21306     1.21306     1.21306    -0.00000    -0.00000    -0.00000
  n-local    76.26640    76.26640    76.26640     0.81451     0.81451     0.81451
  augment    -4.25358    -4.25358    -4.25358     0.00000     0.00000     0.00000
  Kinetic    60.75517    60.75518    60.75517    -4.69593    -4.69593    -4.69593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.94041     0.94041     0.94041    -0.00000    -0.00000     0.00000
  in kB      22.84993    22.84993    22.84993    -0.00000    -0.00000     0.00000
  external pressure =       22.85 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      500.00
  volume of cell :       65.94
      direct lattice vectors                 reciprocal lattice vectors
     4.040000000  0.000000000  0.000000000     0.247524752  0.000000000  0.000000000
     0.000000000  4.040000000  0.000000000     0.000000000  0.247524752  0.000000000
     0.000000000  0.000000000  4.040000000     0.000000000  0.000000000  0.247524752

  length of vectors
     4.040000000  4.040000000  4.040000000     0.247524752  0.247524752  0.247524752


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.437E-14 -.314E-14 -.142E-14   -.912E-15 0.816E-15 -.861E-15   0.496E-23 0.000E+00 0.165E-23   0.266E-15 0.701E-16 0.566E-16
   -.429E-14 -.515E-14 -.299E-14   -.907E-15 -.556E-15 0.318E-15   0.000E+00 0.000E+00 0.000E+00   0.246E-15 -.910E-16 -.484E-16
   -.613E-14 -.208E-14 0.223E-13   0.811E-15 0.480E-15 0.329E-15   -.141E-22 0.000E+00 0.000E+00   -.255E-15 0.700E-16 -.523E-16
   -.553E-14 -.916E-14 -.198E-13   0.816E-15 -.892E-15 0.167E-15   0.414E-23 0.132E-22 0.165E-23   -.241E-15 -.721E-16 0.471E-16
 -----------------------------------------------------------------------------------------------
   -.203E-13 -.195E-13 -.185E-14   -.193E-15 -.152E-15 -.473E-16   -.496E-23 0.132E-22 0.331E-23   0.158E-16 -.230E-16 0.295E-17
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.000000
      0.00000      2.02000      2.02000         0.000000     -0.000000      0.000000
      2.02000      0.00000      2.02000         0.000000      0.000000      0.000000
      2.02000      2.02000      0.00000        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -14.21187812 eV

  energy  without entropy=      -14.06253452  energy(sigma->0) =      -14.16209692
 


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


    POTLOK:  cpu time    0.4259: real time    0.4259


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


     LOOP+:  cpu time    8.9770: real time    9.2362
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.437   0.333   0.000   0.770
    2        0.437   0.333   0.000   0.770
    3        0.437   0.333   0.000   0.770
    4        0.437   0.333   0.000   0.770
--------------------------------------------------
tot          1.748   1.333   0.000   3.081
 

 total amount of memory used by VASP MPI-rank0    74327. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        214. kBytes
   fftplans  :      32136. kBytes
   grid      :      11692. kBytes
   one-center:         12. kBytes
   wavefun   :        273. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        9.925
                            User time (sec):        9.530
                          System time (sec):        0.395
                         Elapsed time (sec):       12.330
  
                   Maximum memory used (kb):      120836.
                   Average memory used (kb):           0.
  
                          Minor page faults:       180492
                          Major page faults:            8
                 Voluntary context switches:          664
