 vasp.5.4.1 24Jun15 (build Jul 10 2015 19:11:35) complex                        
  
 executed on           IFC91_ompi date 2016.11.10  01:17:13
 running on   40 total cores
 distrk:  each k-point on   20 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW C 22Mar2012                       

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW C 22Mar2012                       
   VRHFIN =C: s2p2                                                              
   LEXCH  = CA                                                                  
   EATOM  =   146.6860 eV,   10.7811 Ry                                         
                                                                                
   TITEL  = PAW C 22Mar2012                                                     
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -270.6511   2.0000                                         
     2  0  0.50       -13.6383   2.0000                                         
     2  1  0.50        -5.4212   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.6382841     23  1.200                                             
     0     -7.9195854     23  1.200                                             
     1     -5.4211532     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 C 22Mar2012                       :
 energy of atom  1       EATOM= -146.6860
 kinetic energy error for atom=    0.0289 (will be added to EATOM!!)
 
 
 POSCAR: cif to poscar ['C']                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        2
   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 1.54   2 1.54   2 1.54   2 1.54
   2  0.250  0.250  0.250-   1 1.54   1 1.54   1 1.54   1 1.54
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5669100000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.7834550000,   1.7834550000)
 A2 = (   1.7834550000,   0.0000000000,   1.7834550000)
 A3 = (   1.7834550000,   1.7834550000,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .
 
 
 KPOINTS: Auto k-point                            

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
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     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    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    9     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   13     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   14     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   15     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   21     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.707107    -0.707107     0.000000     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     0.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   28     1.000000    90.000000     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.000000     0.707107     0.707107     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   33    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   34     1.000000    90.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000    -1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.707107     0.000000     0.707107     0.250000     0.250000     0.250000
   37    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   38    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   39    -1.000000   180.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.707107     0.707107     0.000000     0.250000     0.250000     0.250000
   42     1.000000    90.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   43    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   44    -1.000000   180.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   45    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   46     1.000000   180.000000     0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.707107    -0.707107     0.000000     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.707107     0.000000    -0.707107     0.250000     0.250000     0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     28 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333     96.000000
  0.250000  0.083333  0.083333    288.000000
  0.416667  0.083333  0.083333    288.000000
 -0.416667  0.083333  0.083333    288.000000
 -0.250000  0.083333  0.083333    288.000000
 -0.083333  0.083333  0.083333    288.000000
  0.250000  0.250000  0.083333    288.000000
  0.416667  0.250000  0.083333    576.000000
 -0.416667  0.250000  0.083333    576.000000
 -0.250000  0.250000  0.083333    576.000000
 -0.083333  0.250000  0.083333    576.000000
  0.416667  0.416667  0.083333    288.000000
 -0.416667  0.416667  0.083333    576.000000
 -0.250000  0.416667  0.083333    576.000000
 -0.083333  0.416667  0.083333    576.000000
 -0.416667 -0.416667  0.083333    288.000000
 -0.250000 -0.416667  0.083333    576.000000
 -0.250000 -0.250000  0.083333    288.000000
  0.250000  0.250000  0.250000     96.000000
  0.416667  0.250000  0.250000    288.000000
 -0.416667  0.250000  0.250000    288.000000
 -0.250000  0.250000  0.250000    288.000000
  0.416667  0.416667  0.250000    288.000000
 -0.416667  0.416667  0.250000    576.000000
 -0.250000  0.416667  0.250000    576.000000
 -0.416667 -0.416667  0.250000    288.000000
  0.416667  0.416667  0.416667     96.000000
 -0.416667  0.416667  0.416667    288.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.023363  0.023363  0.023363     96.000000
 -0.023363  0.070089  0.070089    288.000000
 -0.070089  0.116814  0.116814    288.000000
  0.163540 -0.116814 -0.116814    288.000000
  0.116814 -0.070089 -0.070089    288.000000
  0.070089 -0.023363 -0.023363    288.000000
  0.023363  0.023363  0.116814    288.000000
 -0.023363  0.070089  0.163540    576.000000
  0.210266 -0.163540 -0.070089    576.000000
  0.163540 -0.116814 -0.023363    576.000000
  0.116814 -0.070089  0.023363    576.000000
  0.023363  0.023363  0.210266    288.000000
  0.256992 -0.210266 -0.023363    576.000000
  0.210266 -0.163540  0.023363    576.000000
  0.163540 -0.116814  0.070089    576.000000
  0.023363  0.023363 -0.256992    288.000000
 -0.023363  0.070089 -0.210266    576.000000
  0.023363  0.023363 -0.163540    288.000000
  0.070089  0.070089  0.070089     96.000000
  0.023363  0.116814  0.116814    288.000000
  0.256992 -0.116814 -0.116814    288.000000
  0.210266 -0.070089 -0.070089    288.000000
  0.070089  0.070089  0.163540    288.000000
  0.303718 -0.163540 -0.070089    576.000000
  0.256992 -0.116814 -0.023363    576.000000
  0.070089  0.070089 -0.303718    288.000000
  0.116814  0.116814  0.116814     96.000000
  0.350443 -0.116814 -0.116814    288.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     28   k-points in BZ     NKDIM =     28   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4459
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of  10.55, 10.55, 10.55 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.09, 21.09, 21.09 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
 SYSTEM =  Diamond                                 
 POSCAR =  cif to poscar ['C']                     

 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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.11  4.11  4.11*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     24;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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 = -.2E-01   stopping-criterion for IOM
   NSW    =      6    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      6    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.145E-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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    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 =     0;   SIGMA  =   0.05  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= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.67        38.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.457133  2.753583 28.888407  2.123238
  Thomas-Fermi vector in A             =   2.573970
 
 Write flags
   LWAVE  =      F    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 =     11    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   =     2    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



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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 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 of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :       11.35
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.783455000  1.783455000    -0.280354705  0.280354705  0.280354705
     1.783455000  0.000000000  1.783455000     0.280354705 -0.280354705  0.280354705
     1.783455000  1.783455000  0.000000000     0.280354705  0.280354705 -0.280354705

  length of vectors
     2.522186249  2.522186249  2.522186249     0.485588593  0.485588593  0.485588593


 
 k-points in units of 2pi/SCALE and weight: Auto k-point                            
   0.02336289  0.02336289  0.02336289       0.009
  -0.02336289  0.07008868  0.07008868       0.028
  -0.07008868  0.11681446  0.11681446       0.028
   0.16354024 -0.11681446 -0.11681446       0.028
   0.11681446 -0.07008868 -0.07008868       0.028
   0.07008868 -0.02336289 -0.02336289       0.028
   0.02336289  0.02336289  0.11681446       0.028
  -0.02336289  0.07008868  0.16354024       0.056
   0.21026603 -0.16354024 -0.07008868       0.056
   0.16354024 -0.11681446 -0.02336289       0.056
   0.11681446 -0.07008868  0.02336289       0.056
   0.02336289  0.02336289  0.21026603       0.028
   0.25699181 -0.21026603 -0.02336289       0.056
   0.21026603 -0.16354024  0.02336289       0.056
   0.16354024 -0.11681446  0.07008868       0.056
   0.02336289  0.02336289 -0.25699181       0.028
  -0.02336289  0.07008868 -0.21026603       0.056
   0.02336289  0.02336289 -0.16354024       0.028
   0.07008868  0.07008868  0.07008868       0.009
   0.02336289  0.11681446  0.11681446       0.028
   0.25699181 -0.11681446 -0.11681446       0.028
   0.21026603 -0.07008868 -0.07008868       0.028
   0.07008868  0.07008868  0.16354024       0.028
   0.30371760 -0.16354024 -0.07008868       0.056
   0.25699181 -0.11681446 -0.02336289       0.056
   0.07008868  0.07008868 -0.30371760       0.028
   0.11681446  0.11681446  0.11681446       0.009
   0.35044338 -0.11681446 -0.11681446       0.028
 
 k-points in reciprocal lattice and weights: Auto k-point                            
   0.08333333  0.08333333  0.08333333       0.009
   0.25000000  0.08333333  0.08333333       0.028
   0.41666667  0.08333333  0.08333333       0.028
  -0.41666667  0.08333333  0.08333333       0.028
  -0.25000000  0.08333333  0.08333333       0.028
  -0.08333333  0.08333333  0.08333333       0.028
   0.25000000  0.25000000  0.08333333       0.028
   0.41666667  0.25000000  0.08333333       0.056
  -0.41666667  0.25000000  0.08333333       0.056
  -0.25000000  0.25000000  0.08333333       0.056
  -0.08333333  0.25000000  0.08333333       0.056
   0.41666667  0.41666667  0.08333333       0.028
  -0.41666667  0.41666667  0.08333333       0.056
  -0.25000000  0.41666667  0.08333333       0.056
  -0.08333333  0.41666667  0.08333333       0.056
  -0.41666667 -0.41666667  0.08333333       0.028
  -0.25000000 -0.41666667  0.08333333       0.056
  -0.25000000 -0.25000000  0.08333333       0.028
   0.25000000  0.25000000  0.25000000       0.009
   0.41666667  0.25000000  0.25000000       0.028
  -0.41666667  0.25000000  0.25000000       0.028
  -0.25000000  0.25000000  0.25000000       0.028
   0.41666667  0.41666667  0.25000000       0.028
  -0.41666667  0.41666667  0.25000000       0.056
  -0.25000000  0.41666667  0.25000000       0.056
  -0.41666667 -0.41666667  0.25000000       0.028
   0.41666667  0.41666667  0.41666667       0.009
  -0.41666667  0.41666667  0.41666667       0.028
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.89172750  0.89172750  0.89172750
 


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


 k-point  1 :   0.0833 0.0833 0.0833  plane waves:     187
 k-point  2 :   0.2500 0.0833 0.0833  plane waves:     202
 k-point  3 :   0.4167 0.0833 0.0833  plane waves:     208
 k-point  4 :  -0.4167 0.0833 0.0833  plane waves:     208
 k-point  5 :  -0.2500 0.0833 0.0833  plane waves:     204
 k-point  6 :  -0.0833 0.0833 0.0833  plane waves:     199
 k-point  7 :   0.2500 0.2500 0.0833  plane waves:     203
 k-point  8 :   0.4167 0.2500 0.0833  plane waves:     208
 k-point  9 :  -0.4167 0.2500 0.0833  plane waves:     206
 k-point 10 :  -0.2500 0.2500 0.0833  plane waves:     205
 k-point 11 :  -0.0833 0.2500 0.0833  plane waves:     205
 k-point 12 :   0.4167 0.4167 0.0833  plane waves:     208
 k-point 13 :  -0.4167 0.4167 0.0833  plane waves:     208
 k-point 14 :  -0.2500 0.4167 0.0833  plane waves:     206
 k-point 15 :  -0.0833 0.4167 0.0833  plane waves:     206
 k-point 16 :  -0.4167-0.4167 0.0833  plane waves:     209
 k-point 17 :  -0.2500-0.4167 0.0833  plane waves:     206
 k-point 18 :  -0.2500-0.2500 0.0833  plane waves:     209
 k-point 19 :   0.2500 0.2500 0.2500  plane waves:     205
 k-point 20 :   0.4167 0.2500 0.2500  plane waves:     206
 k-point 21 :  -0.4167 0.2500 0.2500  plane waves:     206
 k-point 22 :  -0.2500 0.2500 0.2500  plane waves:     211
 k-point 23 :   0.4167 0.4167 0.2500  plane waves:     204
 k-point 24 :  -0.4167 0.4167 0.2500  plane waves:     207
 k-point 25 :  -0.2500 0.4167 0.2500  plane waves:     206
 k-point 26 :  -0.4167-0.4167 0.2500  plane waves:     210
 k-point 27 :   0.4167 0.4167 0.4167  plane waves:     204
 k-point 28 :  -0.4167 0.4167 0.4167  plane waves:     208

 maximum and minimum number of plane-waves per node :        27       16

 maximum number of plane-waves:       211
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    4
   IXMIN=   -4   IYMIN=   -4   IZMIN=   -4

 WARNING: aliasing errors must be expected set NGX to  18 to avoid them
 WARNING: aliasing errors must be expected set NGY to  18 to avoid them
 WARNING: aliasing errors must be expected set NGZ to  18 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    30311. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :         43. kBytes
   fftplans  :         85. kBytes
   grid      :        123. kBytes
   one-center:          3. kBytes
   wavefun   :         57. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          283 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.789
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0021


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


    POTLOK:  cpu time    0.0010: real time    0.0008
    SETDIJ:  cpu time    0.0000: real time    0.0003
     EDDAV:  cpu time    0.0300: real time    0.0297
       DOS:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0350: real time    0.0370

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.7702198E+01  (-0.4395634E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.44282622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.36018877
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00072504
  eigenvalues    EBANDS =        11.03610341
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.70219848 eV

  energy without entropy =       -7.70147345  energy(sigma->0) =       -7.70183597


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




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


     EDDAV:  cpu time    0.0400: real time    0.0401
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0400: real time    0.0446

 eigenvalue-minimisations  :   704
 total energy-change (2. order) :-0.1326112E+02  (-0.1315159E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.44282622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.36018877
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.22574148
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.96331834 eV

  energy without entropy =      -20.96331834  energy(sigma->0) =      -20.96331834


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




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


     EDDAV:  cpu time    0.0260: real time    0.0260
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0260: real time    0.0313

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.7587527E-01  (-0.7587527E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.44282622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.36018877
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.30161675
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.03919361 eV

  energy without entropy =      -21.03919361  energy(sigma->0) =      -21.03919361


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




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


     EDDAV:  cpu time    0.0370: real time    0.0370
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0390: real time    0.0422

 eigenvalue-minimisations  :   688
 total energy-change (2. order) :-0.8806162E-04  (-0.8806172E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.44282622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.36018877
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.30170481
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.03928167 eV

  energy without entropy =      -21.03928167  energy(sigma->0) =      -21.03928167


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




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


     EDDAV:  cpu time    0.0260: real time    0.0259
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0045
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.0320: real time    0.0369

 eigenvalue-minimisations  :   456
 total energy-change (2. order) :-0.4715548E-07  (-0.4715542E-07)
 number of electron       7.9999995 magnetization 
 augmentation part        0.2299686 magnetization 

 Broyden mixing:
  rms(total) = 0.57400E+00    rms(broyden)= 0.57397E+00
  rms(prec ) = 0.19143E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -17.44282622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.36018877
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -2.30170486
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.03928172 eV

  energy without entropy =      -21.03928172  energy(sigma->0) =      -21.03928172


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0170: real time    0.0173
  RMM-DIIS:  cpu time    0.0160: real time    0.0159
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0410: real time    0.0461

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.5853615E+00  (-0.3719610E-01)
 number of electron       7.9999995 magnetization 
 augmentation part        0.2254646 magnetization 

 Broyden mixing:
  rms(total) = 0.33819E+00    rms(broyden)= 0.33819E+00
  rms(prec ) = 0.10255E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3018
  2.3018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -21.37552145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.74674103
  PAW double counting   =       388.09851643     -389.24983100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         1.96847236
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.45392024 eV

  energy without entropy =      -20.45392024  energy(sigma->0) =      -20.45392024


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




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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0149
  RMM-DIIS:  cpu time    0.0160: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0380: real time    0.0432

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.2060612E+00  (-0.4877531E-01)
 number of electron       7.9999995 magnetization 
 augmentation part        0.2196371 magnetization 

 Broyden mixing:
  rms(total) = 0.74213E-01    rms(broyden)= 0.74203E-01
  rms(prec ) = 0.11162E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2696
  2.2696  2.2696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.27133038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.25164216
  PAW double counting   =       703.16361057     -704.44293333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.69344960
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.24785899 eV

  energy without entropy =      -20.24785899  energy(sigma->0) =      -20.24785899


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




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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0160: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0429

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.6045773E-03  (-0.2922532E-03)
 number of electron       7.9999995 magnetization 
 augmentation part        0.2188793 magnetization 

 Broyden mixing:
  rms(total) = 0.39526E-02    rms(broyden)= 0.39454E-02
  rms(prec ) = 0.93567E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5256
  2.2705  2.2705  0.0358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.13613673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.24423363
  PAW double counting   =       787.43058049     -788.66744814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.52381396
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.24725442 eV

  energy without entropy =      -20.24725442  energy(sigma->0) =      -20.24725442


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




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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0160: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0432

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.2011694E-05  (-0.1018665E-04)
 number of electron       7.9999995 magnetization 
 augmentation part        0.2187991 magnetization 

 Broyden mixing:
  rms(total) = 0.34139E-02    rms(broyden)= 0.34135E-02
  rms(prec ) = 0.41911E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1113
  1.0162  2.0885  2.6703  2.6703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.17054427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.24810254
  PAW double counting   =       789.02954698     -790.26659213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.55452807
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.24725643 eV

  energy without entropy =      -20.24725643  energy(sigma->0) =      -20.24725643


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0120: real time    0.0129
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0340: real time    0.0404

 eigenvalue-minimisations  :   363
 total energy-change (2. order) :-0.1156292E-05  (-0.4012827E-06)
 number of electron       7.9999995 magnetization 
 augmentation part        0.2187843 magnetization 

 Broyden mixing:
  rms(total) = 0.73858E-03    rms(broyden)= 0.73849E-03
  rms(prec ) = 0.77525E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8237
  2.6000  2.5169  2.1015  0.9906  0.9095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.17358205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.24866011
  PAW double counting   =       784.80535549     -786.04204969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.55665617
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.24725758 eV

  energy without entropy =      -20.24725758  energy(sigma->0) =      -20.24725758


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0120: real time    0.0117
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0300: real time    0.0345

 eigenvalue-minimisations  :   308
 total energy-change (2. order) :-0.1138392E-07  (-0.2391095E-07)
 number of electron       7.9999995 magnetization 
 augmentation part        0.2187843 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.99170357
  Ewald energy   TEWEN  =      -347.94820737
  -Hartree energ DENC   =       -26.17406790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.24872218
  PAW double counting   =       785.59003961     -786.82662709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         6.55697323
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.24725759 eV

  energy without entropy =      -20.24725759  energy(sigma->0) =      -20.24725759


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -49.5354       2 -49.5354
 
 
 
 E-fermi :   9.6614     XC(G=0): -13.4993     alpha+bet :-17.9697


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -11.4062      2.00000
      2       8.5229      2.00000
      3       9.4169      2.00000
      4       9.4169      2.00000
      5      15.7067      0.00000
      6      15.7067      0.00000
      7      15.9934      0.00000
      8      23.4076      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.3881      2.00000
      2       5.1082      2.00000
      3       7.0539      2.00000
      4       8.8508      2.00000
      5      16.5630      0.00000
      6      17.6961      0.00000
      7      17.8660      0.00000
      8      23.6998      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -7.9131      2.00000
      2      -0.3261      2.00000
      3       6.1366      2.00000
      4       7.4023      2.00000
      5      18.0634      0.00000
      6      18.2766      0.00000
      7      19.0729      0.00000
      8      24.6513      0.00000

 k-point     4 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -5.8205      2.00000
      2      -3.2344      2.00000
      3       6.2984      2.00000
      4       6.5862      2.00000
      5      17.7408      0.00000
      6      18.7505      0.00000
      7      19.3471      0.00000
      8      25.0932      0.00000

 k-point     5 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -8.8865      2.00000
      2       1.4285      2.00000
      3       6.7932      2.00000
      4       7.3924      2.00000
      5      16.9979      0.00000
      6      18.9056      0.00000
      7      18.9522      0.00000
      8      23.8348      0.00000

 k-point     6 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.8957      2.00000
      2       6.8575      2.00000
      3       8.0190      2.00000
      4       8.8031      2.00000
      5      15.3777      0.00000
      6      17.4822      0.00000
      7      17.5037      0.00000
      8      23.3418      0.00000

 k-point     7 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.8820      2.00000
      2       5.1112      2.00000
      3       6.4050      2.00000
      4       7.0991      2.00000
      5      14.8832      0.00000
      6      19.7964      0.00000
      7      19.8384      0.00000
      8      21.5980      0.00000

 k-point     8 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.8979      2.00000
      2       1.9227      2.00000
      3       4.1678      2.00000
      4       5.7737      2.00000
      5      16.0821      0.00000
      6      20.1906      0.00000
      7      21.0081      0.00000
      8      22.3051      0.00000

 k-point     9 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -4.9138      2.00000
      2      -2.3548      2.00000
      3       3.3907      2.00000
      4       5.0485      2.00000
      5      17.1786      0.00000
      6      20.0528      0.00000
      7      22.7656      0.00000
      8      23.8667      0.00000

 k-point    10 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.9488      2.00000
      2       0.4002      2.00000
      3       2.9645      2.00000
      4       6.1872      2.00000
      5      18.2213      0.00000
      6      18.7843      0.00000
      7      22.2261      0.00000
      8      23.1681      0.00000

 k-point    11 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.3818      2.00000
      2       3.4007      2.00000
      3       5.5647      2.00000
      4       7.7385      2.00000
      5      16.4719      0.00000
      6      18.9786      0.00000
      7      19.7553      0.00000
      8      22.6883      0.00000

 k-point    12 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.4323      2.00000
      2       1.1842      2.00000
      3       3.5084      2.00000
      4       4.0874      2.00000
      5      14.2914      0.00000
      6      16.8789      0.00000
      7      24.4350      0.00000
      8      24.5128      0.00000

 k-point    13 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.7246      2.00000
      2      -1.3433      2.00000
      3       1.6859      2.00000
      4       3.3093      2.00000
      5      15.7211      0.00000
      6      17.7594      0.00000
      7      24.4538      0.00000
      8      25.4739      0.00000

 k-point    14 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -4.0738      2.00000
      2      -1.5826      2.00000
      3       1.1119      2.00000
      4       4.5157      2.00000
      5      16.8539      0.00000
      6      21.5287      0.00000
      7      23.2931      0.00000
      8      24.0072      0.00000

 k-point    15 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.5150      2.00000
      2      -1.6661      2.00000
      3       5.0536      2.00000
      4       6.3251      2.00000
      5      17.7065      0.00000
      6      18.8346      0.00000
      7      20.7767      0.00000
      8      24.3590      0.00000

 k-point    16 :      -0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -4.0919      2.00000
      2      -1.4745      2.00000
      3       2.8714      2.00000
      4       3.5977      2.00000
      5      14.4436      0.00000
      6      15.5630      0.00000
      7      25.8788      0.00000
      8      26.0279      0.00000

 k-point    17 :      -0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -5.9801      2.00000
      2       0.5488      2.00000
      3       2.7594      2.00000
      4       4.0198      2.00000
      5      15.8132      0.00000
      6      18.6986      0.00000
      7      22.6795      0.00000
      8      24.5050      0.00000

 k-point    18 :      -0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -8.3830      2.00000
      2       3.3917      2.00000
      3       5.0122      2.00000
      4       5.0451      2.00000
      5      14.4592      0.00000
      6      18.9896      0.00000
      7      22.2547      0.00000
      8      22.2665      0.00000

 k-point    19 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -9.8840      2.00000
      2       3.1836      2.00000
      3       7.9874      2.00000
      4       7.9874      2.00000
      5      17.4596      0.00000
      6      17.4596      0.00000
      7      17.9167      0.00000
      8      24.3180      0.00000

 k-point    20 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -8.3935      2.00000
      2       1.7587      2.00000
      3       4.2095      2.00000
      4       7.5664      2.00000
      5      18.2230      0.00000
      6      18.3391      0.00000
      7      20.1959      0.00000
      8      23.6287      0.00000

 k-point    21 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.6001      2.00000
      2      -0.8443      2.00000
      3       1.8596      2.00000
      4       5.8827      2.00000
      5      16.8499      0.00000
      6      20.9109      0.00000
      7      22.9147      0.00000
      8      24.5311      0.00000

 k-point    22 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.5647      2.00000
      2      -0.9758      2.00000
      3       3.0206      2.00000
      4       4.8515      2.00000
      5      15.7450      0.00000
      6      21.0588      0.00000
      7      22.4398      0.00000
      8      23.0376      0.00000

 k-point    23 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -7.4235      2.00000
      2       0.0220      2.00000
      3       5.4960      2.00000
      4       5.6771      2.00000
      5      16.3548      0.00000
      6      20.6452      0.00000
      7      20.8694      0.00000
      8      22.2935      0.00000

 k-point    24 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -5.1260      2.00000
      2      -0.6093      2.00000
      3       1.9600      2.00000
      4       4.1231      2.00000
      5      18.2991      0.00000
      6      19.5668      0.00000
      7      21.9408      0.00000
      8      24.4386      0.00000

 k-point    25 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -3.1805      2.00000
      2      -1.4288      2.00000
      3       1.0368      2.00000
      4       2.6212      2.00000
      5      18.2376      0.00000
      6      20.4015      0.00000
      7      22.1444      0.00000
      8      23.8495      0.00000

 k-point    26 :      -0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -3.5778      2.00000
      2      -1.6467      2.00000
      3       0.7895      2.00000
      4       4.4197      2.00000
      5      15.3847      0.00000
      6      20.4624      0.00000
      7      23.7863      0.00000
      8      24.9097      0.00000

 k-point    27 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -6.9900      2.00000
      2      -2.0940      2.00000
      3       7.0580      2.00000
      4       7.0580      2.00000
      5      18.0961      0.00000
      6      18.0961      0.00000
      7      18.6467      0.00000
      8      25.0810      0.00000

 k-point    28 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -5.3708      2.00000
      2      -2.7698      2.00000
      3       4.2876      2.00000
      4       6.1454      2.00000
      5      17.2039      0.00000
      6      19.8864      0.00000
      7      20.9839      0.00000
      8      25.0034      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
  9.940  13.318  -0.000  -0.000  -0.000   0.000   0.000   0.000
 13.318  17.841  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.537   0.000   0.000   6.824  -0.000  -0.000
 -0.000  -0.000   0.000  -3.537   0.000  -0.000   6.824  -0.000
 -0.000  -0.000   0.000   0.000  -3.537  -0.000  -0.000   6.824
  0.000   0.000   6.824  -0.000  -0.000 -16.063   0.000   0.000
  0.000   0.000  -0.000   6.824  -0.000   0.000 -16.063   0.000
  0.000   0.000  -0.000  -0.000   6.824   0.000   0.000 -16.063
 total augmentation occupancy for first ion, spin component:           1
  7.550  -3.313   0.000   0.000   0.000   0.000   0.000   0.000
 -3.313   1.529   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.583   0.000   0.000   0.137   0.000   0.000
  0.000   0.000   0.000   1.583   0.000   0.000   0.137  -0.000
  0.000   0.000   0.000  -0.000   1.583  -0.000  -0.000   0.137
  0.000   0.000   0.137   0.000   0.000   0.013  -0.000  -0.000
  0.000   0.000   0.000   0.137   0.000   0.000   0.013  -0.000
  0.000   0.000   0.000   0.000   0.137   0.000  -0.000   0.013


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.823   1.757   0.000   2.580
  2        0.823   1.757   0.000   2.580
------------------------------------------------
tot        1.645   3.514   0.000   5.159
 
    CHARGE:  cpu time    0.0040: real time    0.0043
    FORLOC:  cpu time    0.0000: real time    0.0003
    FORNL :  cpu time    0.0020: real time    0.0022
    STRESS:  cpu time    0.0070: real time    0.0066
    FORCOR:  cpu time    0.0010: real time    0.0006
    FORHAR:  cpu time    0.0000: real time    0.0005
    MIXING:  cpu time    0.0000: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.99170    26.99170    26.99170
  Ewald    -115.98279  -115.98279  -115.98279    -0.00000     0.00000    -0.00000
  Hartree     8.72475     8.72475     8.72475     0.00000     0.00000     0.00000
  E(xc)     -30.03392   -30.03392   -30.03392     0.00000     0.00000     0.00000
  Local     -12.98778   -12.98778   -12.98778     0.00002     0.00002     0.00002
  n-local    -4.60364    -3.61667    -4.96345    -0.08964     0.11474    -0.00862
  augment    -0.23577    -0.23577    -0.23577    -0.00002    -0.00002    -0.00002
  Kinetic   129.57852   122.67112   128.20535     1.01846    -1.23263     0.09729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.10006    -1.10006    -1.10006     0.00000     0.00000     0.00000
  in kB    -155.35029  -155.35029  -155.35029     0.00000     0.00000     0.00000
  external pressure =     -155.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       11.35
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.783455000  1.783455000    -0.280354705  0.280354705  0.280354705
     1.783455000  0.000000000  1.783455000     0.280354705 -0.280354705  0.280354705
     1.783455000  1.783455000  0.000000000     0.280354705  0.280354705 -0.280354705

  length of vectors
     2.522186249  2.522186249  2.522186249     0.485588593  0.485588593  0.485588593


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.539E-06 -.539E-06 -.153E-06   0.751E-14 -.330E-14 -.766E-15   -.173E-16 -.173E-16 -.867E-17   -.175E-07 -.175E-07 -.175E-07
   0.539E-06 0.539E-06 0.153E-06   -.693E-14 0.357E-14 0.168E-14   0.694E-17 0.173E-16 0.134E-16   0.175E-07 0.175E-07 0.175E-07
 -----------------------------------------------------------------------------------------------
   0.786E-13 0.706E-13 0.653E-13   0.582E-15 0.268E-15 0.914E-15   -.104E-16 0.000E+00 0.477E-17   0.242E-14 0.167E-14 0.147E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      0.89173      0.89173      0.89173         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  =       -20.24725759 eV

  energy  without entropy=      -20.24725759  energy(sigma->0) =      -20.24725759
 


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


    POTLOK:  cpu time    0.0020: real time    0.0016


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




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


    WAVPRE:  cpu time    0.0000: real time    0.0003
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0000: real time    0.0001
    GENKIN:  cpu time    0.0010: real time    0.0011
    ORTHCH:  cpu time    0.0020: real time    0.0018
     LOOP+:  cpu time    0.4139: real time    0.4813


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


    POTLOK:  cpu time    0.0000: real time    0.0005
    SETDIJ:  cpu time    0.0000: real time    0.0002
     EDDAV:  cpu time    0.0320: real time    0.0318
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0390: real time    0.0404

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.9685882E-02  (-0.1963101E+00)
 number of electron       8.0000004 magnetization 
 augmentation part        0.2340374 magnetization 

 Broyden mixing:
  rms(total) = 0.12968E+00    rms(broyden)= 0.12966E+00
  rms(prec ) = 0.38673E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.25966011
  Ewald energy   TEWEN  =      -357.43268516
  -Hartree energ DENC   =       -26.88770913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.98907460
  PAW double counting   =       785.64083196     -786.87742073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        13.73709869
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25694347 eV

  energy without entropy =      -20.25694347  energy(sigma->0) =      -20.25694347


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0149
  RMM-DIIS:  cpu time    0.0150: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0380: real time    0.0425

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.2311596E-01  (-0.1469137E-02)
 number of electron       8.0000004 magnetization 
 augmentation part        0.2348346 magnetization 

 Broyden mixing:
  rms(total) = 0.65586E-01    rms(broyden)= 0.65585E-01
  rms(prec ) = 0.20098E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0041
  2.0041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.25966011
  Ewald energy   TEWEN  =      -357.43268516
  -Hartree energ DENC   =       -26.01376186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.90432887
  PAW double counting   =       836.52306684     -837.77958040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.99093791
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.23382751 eV

  energy without entropy =      -20.23382751  energy(sigma->0) =      -20.23382751


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0150: real time    0.0155
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0044
    MIXING:  cpu time    0.0000: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0380: real time    0.0430

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.8822941E-02  (-0.1608111E-02)
 number of electron       8.0000004 magnetization 
 augmentation part        0.2357318 magnetization 

 Broyden mixing:
  rms(total) = 0.95662E-02    rms(broyden)= 0.95654E-02
  rms(prec ) = 0.12531E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4099
  2.4099  2.4099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.25966011
  Ewald energy   TEWEN  =      -357.43268516
  -Hartree energ DENC   =       -25.09750524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81669879
  PAW double counting   =       894.56036636     -895.85111497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.20536935
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.22500457 eV

  energy without entropy =      -20.22500457  energy(sigma->0) =      -20.22500457


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0150: real time    0.0155
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0390: real time    0.0430

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.7402165E-04  (-0.1084736E-04)
 number of electron       8.0000004 magnetization 
 augmentation part        0.2358249 magnetization 

 Broyden mixing:
  rms(total) = 0.26644E-02    rms(broyden)= 0.26642E-02
  rms(prec ) = 0.29420E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9584
  1.2155  2.1534  2.5065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.25966011
  Ewald energy   TEWEN  =      -357.43268516
  -Hartree energ DENC   =       -25.11398153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81909872
  PAW double counting   =       891.92385173     -893.23170498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.23662439
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.22493054 eV

  energy without entropy =      -20.22493054  energy(sigma->0) =      -20.22493054


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0130: real time    0.0127
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0042
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0350: real time    0.0401

 eigenvalue-minimisations  :   356
 total energy-change (2. order) : 0.1539945E-05  (-0.2566477E-06)
 number of electron       8.0000004 magnetization 
 augmentation part        0.2358252 magnetization 

 Broyden mixing:
  rms(total) = 0.70996E-03    rms(broyden)= 0.70993E-03
  rms(prec ) = 0.77769E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9418
  1.0009  2.6350  2.0656  2.0656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.25966011
  Ewald energy   TEWEN  =      -357.43268516
  -Hartree energ DENC   =       -25.11295838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81912140
  PAW double counting   =       890.75660521     -892.06743969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.23856133
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.22492900 eV

  energy without entropy =      -20.22492900  energy(sigma->0) =      -20.22492900


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0120: real time    0.0116
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0300: real time    0.0343

 eigenvalue-minimisations  :   317
 total energy-change (2. order) : 0.8810730E-09  (-0.3036041E-07)
 number of electron       8.0000004 magnetization 
 augmentation part        0.2358252 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        29.25966011
  Ewald energy   TEWEN  =      -357.43268516
  -Hartree energ DENC   =       -25.11084599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.81890322
  PAW double counting   =       890.11012172     -891.42081590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        12.23652682
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.22492900 eV

  energy without entropy =      -20.22492900  energy(sigma->0) =      -20.22492900


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -48.3188       2 -48.3188
 
 
 
 E-fermi :  10.9372     XC(G=0): -13.8934     alpha+bet :-19.4795


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -11.2822      2.00000
      2       9.6502      2.00000
      3      10.5958      2.00000
      4      10.5958      2.00000
      5      17.1825      0.00000
      6      17.1825      0.00000
      7      17.5332      0.00000
      8      26.4466      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.2070      2.00000
      2       6.0477      2.00000
      3       8.0623      2.00000
      4       9.9979      2.00000
      5      18.0966      0.00000
      6      19.3838      0.00000
      7      19.6569      0.00000
      8      26.3288      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -7.5797      2.00000
      2       0.2959      2.00000
      3       7.0972      2.00000
      4       8.4392      2.00000
      5      19.6618      0.00000
      6      19.9163      0.00000
      7      21.2513      0.00000
      8      26.8258      0.00000

 k-point     4 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -5.2714      2.00000
      2      -2.8718      2.00000
      3       7.2831      2.00000
      4       7.5555      2.00000
      5      19.2891      0.00000
      6      20.3696      0.00000
      7      21.6602      0.00000
      8      27.1131      0.00000

 k-point     5 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -8.6167      2.00000
      2       2.1568      2.00000
      3       7.7662      2.00000
      4       8.4614      2.00000
      5      18.5650      0.00000
      6      20.6035      0.00000
      7      21.0323      0.00000
      8      25.9988      0.00000

 k-point     6 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.7432      2.00000
      2       7.8889      2.00000
      3       9.0757      2.00000
      4       9.9786      2.00000
      5      16.8522      0.00000
      6      19.1165      0.00000
      7      19.1928      0.00000
      8      26.0493      0.00000

 k-point     7 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.6725      2.00000
      2       6.0555      2.00000
      3       7.3367      2.00000
      4       8.2010      2.00000
      5      16.3509      0.00000
      6      21.6663      0.00000
      7      21.6718      0.00000
      8      23.5789      0.00000

 k-point     8 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.5706      2.00000
      2       2.7226      2.00000
      3       5.0049      2.00000
      4       6.7028      2.00000
      5      17.6241      0.00000
      6      21.7661      0.00000
      7      23.1973      0.00000
      8      24.3799      0.00000

 k-point     9 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -4.3174      2.00000
      2      -1.9098      2.00000
      3       4.2315      2.00000
      4       5.8795      2.00000
      5      18.6903      0.00000
      6      21.9170      0.00000
      7      25.1451      0.00000
      8      25.9417      0.00000

 k-point    10 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.5568      2.00000
      2       1.0970      2.00000
      3       3.7370      2.00000
      4       7.1271      2.00000
      5      19.7994      0.00000
      6      20.5583      0.00000
      7      24.4533      0.00000
      8      25.3341      0.00000

 k-point    11 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.1427      2.00000
      2       4.2537      2.00000
      3       6.4791      2.00000
      4       8.8216      2.00000
      5      18.0313      0.00000
      6      20.7938      0.00000
      7      21.6432      0.00000
      8      24.8435      0.00000

 k-point    12 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.0197      2.00000
      2       2.0775      2.00000
      3       4.2267      2.00000
      4       4.8517      2.00000
      5      15.7271      0.00000
      6      18.3560      0.00000
      7      26.6717      0.00000
      8      26.8077      0.00000

 k-point    13 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.1230      2.00000
      2      -0.5788      2.00000
      3       2.2465      2.00000
      4       4.0112      2.00000
      5      17.1931      0.00000
      6      19.3543      0.00000
      7      26.7466      0.00000
      8      27.8978      0.00000

 k-point    14 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.4279      2.00000
      2      -1.0163      2.00000
      3       1.7388      2.00000
      4       5.3127      2.00000
      5      18.3600      0.00000
      6      23.4341      0.00000
      7      25.5168      0.00000
      8      26.3937      0.00000

 k-point    15 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.0782      2.00000
      2      -1.1357      2.00000
      3       5.9694      2.00000
      4       7.2774      2.00000
      5      19.2330      0.00000
      6      20.6483      0.00000
      7      22.9630      0.00000
      8      26.4695      0.00000

 k-point    16 :      -0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.5332      2.00000
      2      -0.7464      2.00000
      3       3.5416      2.00000
      4       4.3274      2.00000
      5      15.8550      0.00000
      6      17.0136      0.00000
      7      28.2747      0.00000
      8      28.4737      0.00000

 k-point    17 :      -0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -5.5325      2.00000
      2       1.3605      2.00000
      3       3.4801      2.00000
      4       4.7644      2.00000
      5      17.3207      0.00000
      6      20.2843      0.00000
      7      24.8703      0.00000
      8      26.8051      0.00000

 k-point    18 :      -0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -8.0870      2.00000
      2       4.3182      2.00000
      3       5.8768      2.00000
      4       5.9263      2.00000
      5      15.9151      0.00000
      6      20.5918      0.00000
      7      24.2952      0.00000
      8      24.3552      0.00000

 k-point    19 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -9.6736      2.00000
      2       4.0094      2.00000
      3       9.0591      2.00000
      4       9.0591      2.00000
      5      19.0590      0.00000
      6      19.0590      0.00000
      7      19.8886      0.00000
      8      26.8456      0.00000

 k-point    20 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -8.0944      2.00000
      2       2.5227      2.00000
      3       5.0521      2.00000
      4       8.6125      2.00000
      5      19.9336      0.00000
      6      20.0032      0.00000
      7      22.1891      0.00000
      8      25.9941      0.00000

 k-point    21 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.1040      2.00000
      2      -0.2300      2.00000
      3       2.5602      2.00000
      4       6.7915      2.00000
      5      18.3765      0.00000
      6      22.7893      0.00000
      7      25.2474      0.00000
      8      26.9285      0.00000

 k-point    22 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.0732      2.00000
      2      -0.3595      2.00000
      3       3.8146      2.00000
      4       5.6764      2.00000
      5      17.2113      0.00000
      6      22.8534      0.00000
      7      24.4385      0.00000
      8      25.4121      0.00000

 k-point    23 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -7.0619      2.00000
      2       0.6762      2.00000
      3       6.4707      2.00000
      4       6.5635      2.00000
      5      17.8729      0.00000
      6      22.4749      0.00000
      7      23.0019      0.00000
      8      24.2692      0.00000

 k-point    24 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -4.6032      2.00000
      2       0.0630      2.00000
      3       2.6692      2.00000
      4       4.8800      2.00000
      5      19.8691      0.00000
      6      21.2763      0.00000
      7      24.1865      0.00000
      8      26.7894      0.00000

 k-point    25 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -2.4881      2.00000
      2      -0.7027      2.00000
      3       1.5726      2.00000
      4       3.2438      2.00000
      5      19.8131      0.00000
      6      22.0663      0.00000
      7      24.4121      0.00000
      8      26.1421      0.00000

 k-point    26 :      -0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -2.9076      2.00000
      2      -0.9946      2.00000
      3       1.3108      2.00000
      4       5.2122      2.00000
      5      16.8213      0.00000
      6      22.2678      0.00000
      7      25.9406      0.00000
      8      27.3900      0.00000

 k-point    27 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -6.5811      2.00000
      2      -1.5967      2.00000
      3       8.0672      2.00000
      4       8.0672      2.00000
      5      19.6647      0.00000
      6      19.6647      0.00000
      7      20.9536      0.00000
      8      27.0803      0.00000

 k-point    28 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -4.7982      2.00000
      2      -2.3683      2.00000
      3       5.1636      2.00000
      4       7.0760      2.00000
      5      18.7418      0.00000
      6      21.6267      0.00000
      7      23.2927      0.00000
      8      27.1865      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
  9.878  13.233  -0.000  -0.000  -0.000   0.000   0.000   0.000
 13.233  17.725  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.463   0.000   0.000   6.678  -0.000  -0.000
 -0.000  -0.000   0.000  -3.463   0.000  -0.000   6.678  -0.000
 -0.000  -0.000   0.000   0.000  -3.463  -0.000  -0.000   6.678
  0.000   0.000   6.678  -0.000  -0.000 -15.775   0.000   0.000
  0.000   0.000  -0.000   6.678  -0.000   0.000 -15.775   0.000
  0.000   0.000  -0.000  -0.000   6.678   0.000   0.000 -15.775
 total augmentation occupancy for first ion, spin component:           1
  8.374  -3.794   0.000   0.000   0.000   0.000   0.000   0.000
 -3.794   1.794   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.665  -0.000   0.000   0.146   0.000   0.000
  0.000   0.000   0.000   1.665  -0.000   0.000   0.146   0.000
  0.000   0.000   0.000  -0.000   1.665   0.000  -0.000   0.146
  0.000   0.000   0.146   0.000   0.000   0.014   0.000   0.000
  0.000   0.000   0.000   0.146  -0.000   0.000   0.014   0.000
  0.000   0.000   0.000   0.000   0.146   0.000   0.000   0.014


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.837   1.842   0.000   2.680
  2        0.837   1.842   0.000   2.680
------------------------------------------------
tot        1.674   3.685   0.000   5.359
 
    CHARGE:  cpu time    0.0050: real time    0.0043
    FORLOC:  cpu time    0.0000: real time    0.0003
    FORNL :  cpu time    0.0020: real time    0.0021
    STRESS:  cpu time    0.0060: real time    0.0066
    FORCOR:  cpu time    0.0010: real time    0.0006
    FORHAR:  cpu time    0.0000: real time    0.0004
    MIXING:  cpu time    0.0010: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    29.25966    29.25966    29.25966
  Ewald    -119.14428  -119.14428  -119.14428    -0.00000     0.00000     0.00000
  Hartree     8.37061     8.37061     8.37061     0.00000     0.00000     0.00000
  E(xc)     -30.62356   -30.62356   -30.62356     0.00000     0.00000     0.00000
  Local     -11.45493   -11.45493   -11.45493     0.00002     0.00002     0.00002
  n-local    -5.40688    -4.14207    -5.94417    -0.02045     0.04175    -0.00530
  augment    -0.28786    -0.28786    -0.28786    -0.00002    -0.00002    -0.00002
  Kinetic   133.76751   125.67180   132.79987     0.95054    -1.16664     0.09616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.70165     1.70165     1.70165    -0.00000     0.00000    -0.00000
  in kB     260.49704   260.49704   260.49704    -0.00000     0.00000    -0.00000
  external pressure =      260.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       10.47
      direct lattice vectors                 reciprocal lattice vectors
    -0.000000000  1.736131014  1.736131014    -0.287996698  0.287996698  0.287996698
     1.736131014 -0.000000000  1.736131014     0.287996698 -0.287996698  0.287996698
     1.736131014  1.736131014  0.000000000     0.287996698  0.287996698 -0.287996698

  length of vectors
     2.455260026  2.455260026  2.455260026     0.498824914  0.498824914  0.498824914


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.464E-06 -.464E-06 -.253E-06   0.595E-14 0.832E-15 -.199E-14   -.520E-16 -.590E-16 -.607E-16   0.135E-08 0.135E-08 0.135E-08
   0.464E-06 0.464E-06 0.253E-06   -.594E-14 -.469E-15 0.197E-14   0.659E-16 0.590E-16 0.616E-16   -.135E-08 -.135E-08 -.135E-08
 -----------------------------------------------------------------------------------------------
   0.243E-13 0.326E-13 0.662E-13   0.325E-17 0.362E-15 -.125E-16   0.139E-16 0.000E+00 0.867E-18   0.293E-14 -.312E-14 -.410E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000         0.000000      0.000000      0.000000
      0.86807      0.86807      0.86807        -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  =       -20.22492900 eV

  energy  without entropy=      -20.22492900  energy(sigma->0) =      -20.22492900
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.2232859E-01 0.223E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.9484478E+01-0.948E+01


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


    POTLOK:  cpu time    0.0020: real time    0.0019


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


 Steepest descent step on ions:
 trial-energy change:    0.022329  1 .order    0.023945   -0.087571    0.135460
  (g-gl).g = 0.876E-01      g.g   = 0.876E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.367E-45   g(Stress)= 0.876E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.40310  (harmonic =   0.39264) maximal distance =0.00000000
 next E    =   -20.265013   (d E  =  -0.01776)


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


    WAVPRE:  cpu time    0.0000: real time    0.0003
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0000: real time    0.0001
    GENKIN:  cpu time    0.0010: real time    0.0011
    ORTHCH:  cpu time    0.0020: real time    0.0018
     LOOP+:  cpu time    0.2450: real time    0.2879


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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
     EDDAV:  cpu time    0.0300: real time    0.0292
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0042
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0360: real time    0.0378

 eigenvalue-minimisations  :   504
 total energy-change (2. order) :-0.5163407E-01  (-0.6775663E-01)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2266271 magnetization 

 Broyden mixing:
  rms(total) = 0.74701E-01    rms(broyden)= 0.74688E-01
  rms(prec ) = 0.22525E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -24.70960394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.37520702
  PAW double counting   =       889.84444003     -891.15503550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         7.88771479
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.27656308 eV

  energy without entropy =      -20.27656308  energy(sigma->0) =      -20.27656308


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




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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0010: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0149
  RMM-DIIS:  cpu time    0.0150: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0426

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.8077291E-02  (-0.5440784E-03)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2261544 magnetization 

 Broyden mixing:
  rms(total) = 0.38875E-01    rms(broyden)= 0.38874E-01
  rms(prec ) = 0.11754E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0782
  2.0782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.20887318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.42314142
  PAW double counting   =       859.10554985     -860.40384269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.33482430
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.26848579 eV

  energy without entropy =      -20.26848579  energy(sigma->0) =      -20.26848579


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0150: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0432

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.3108370E-02  (-0.5844777E-03)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2256360 magnetization 

 Broyden mixing:
  rms(total) = 0.49259E-02    rms(broyden)= 0.49253E-02
  rms(prec ) = 0.65770E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1017
  2.0685  0.1349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.75494982
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47543244
  PAW double counting   =       823.82912270     -825.10650130
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.81080404
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.26537742 eV

  energy without entropy =      -20.26537742  energy(sigma->0) =      -20.26537742


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0150: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0431

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1292363E-04  (-0.4944280E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2255569 magnetization 

 Broyden mixing:
  rms(total) = 0.38201E-02    rms(broyden)= 0.38200E-02
  rms(prec ) = 0.46427E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9358
  1.2912  2.2581  2.2581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.74904210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47468542
  PAW double counting   =       824.24054123     -825.51354844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.80128489
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.26536449 eV

  energy without entropy =      -20.26536449  energy(sigma->0) =      -20.26536449


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0147
  RMM-DIIS:  cpu time    0.0160: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0390: real time    0.0431

 eigenvalue-minimisations  :   445
 total energy-change (2. order) : 0.1196462E-04  (-0.7241128E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2255833 magnetization 

 Broyden mixing:
  rms(total) = 0.68089E-03    rms(broyden)= 0.68089E-03
  rms(prec ) = 0.20895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7061
  2.6424  1.9567  0.9758  1.2497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.73548855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47313748
  PAW double counting   =       826.10845725     -827.37445715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.78228392
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.26535253 eV

  energy without entropy =      -20.26535253  energy(sigma->0) =      -20.26535253


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




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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0149
  RMM-DIIS:  cpu time    0.0120: real time    0.0114
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0280: real time    0.0343

 eigenvalue-minimisations  :   305
 total energy-change (2. order) : 0.9484364E-06  (-0.1009943E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2255833 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.74434958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47396698
  PAW double counting   =       825.61621301     -826.88158141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.78968489
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.26535158 eV

  energy without entropy =      -20.26535158  energy(sigma->0) =      -20.26535158


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -49.0523       2 -49.0523
 
 
 
 E-fermi :  10.2139     XC(G=0): -13.6559     alpha+bet :-18.5588


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -11.3579      2.00000
      2       8.9657      2.00000
      3       9.8794      2.00000
      4       9.8794      2.00000
      5      16.2871      0.00000
      6      16.2871      0.00000
      7      16.5990      0.00000
      8      24.6049      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.3171      2.00000
      2       5.4781      2.00000
      3       7.4498      2.00000
      4       9.3009      2.00000
      5      17.1664      0.00000
      6      18.3618      0.00000
      7      18.5698      0.00000
      8      24.7419      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -7.7814      2.00000
      2      -0.0818      2.00000
      3       6.5139      2.00000
      4       7.8093      2.00000
      5      18.6932      0.00000
      6      18.9287      0.00000
      7      19.9258      0.00000
      8      25.5118      0.00000

 k-point     4 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -5.6042      2.00000
      2      -3.0920      2.00000
      3       6.6850      2.00000
      4       6.9667      2.00000
      5      18.3549      0.00000
      6      19.3888      0.00000
      7      20.2537      0.00000
      8      25.8924      0.00000

 k-point     5 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -8.7803      2.00000
      2       1.7150      2.00000
      3       7.1752      2.00000
      4       7.8119      2.00000
      5      17.6164      0.00000
      6      19.5740      0.00000
      7      19.7721      0.00000
      8      24.6931      0.00000

 k-point     6 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.8361      2.00000
      2       7.2634      2.00000
      3       8.4339      2.00000
      4       9.2643      2.00000
      5      15.9576      0.00000
      6      18.1247      0.00000
      7      18.1683      0.00000
      8      24.4197      0.00000

 k-point     7 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.7998      2.00000
      2       5.4839      2.00000
      3       6.7710      2.00000
      4       7.5308      2.00000
      5      15.4601      0.00000
      6      20.5362      0.00000
      7      20.5569      0.00000
      8      22.3911      0.00000

 k-point     8 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.7688      2.00000
      2       2.2387      2.00000
      3       4.4961      2.00000
      4       6.1380      2.00000
      5      16.6890      0.00000
      6      20.8139      0.00000
      7      21.8747      0.00000
      8      23.1180      0.00000

 k-point     9 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -4.6790      2.00000
      2      -2.1789      2.00000
      3       3.7202      2.00000
      4       5.3750      2.00000
      5      17.7771      0.00000
      6      20.7895      0.00000
      7      23.6964      0.00000
      8      24.6840      0.00000

 k-point    10 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.7940      2.00000
      2       0.6751      2.00000
      3       3.2670      2.00000
      4       6.5561      2.00000
      5      18.8460      0.00000
      6      19.4846      0.00000
      7      23.1025      0.00000
      8      24.0186      0.00000

 k-point    11 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.2878      2.00000
      2       3.7369      2.00000
      3       5.9237      2.00000
      4       8.1634      2.00000
      5      17.0855      0.00000
      6      19.6979      0.00000
      7      20.4966      0.00000
      8      23.5447      0.00000

 k-point    12 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.2695      2.00000
      2       1.5361      2.00000
      3       3.7906      2.00000
      4       4.3877      2.00000
      5      14.8559      0.00000
      6      17.4640      0.00000
      7      25.3141      0.00000
      8      25.4138      0.00000

 k-point    13 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.4872      2.00000
      2      -1.0424      2.00000
      3       1.9061      2.00000
      4       3.5849      2.00000
      5      16.3017      0.00000
      6      18.3891      0.00000
      7      25.3541      0.00000
      8      26.4247      0.00000

 k-point    14 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.8195      2.00000
      2      -1.3572      2.00000
      3       1.3558      2.00000
      4       4.8286      2.00000
      5      17.4497      0.00000
      6      22.2814      0.00000
      7      24.1698      0.00000
      8      24.9402      0.00000

 k-point    15 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.3423      2.00000
      2      -1.4579      2.00000
      3       5.4133      2.00000
      4       6.6988      2.00000
      5      18.3102      0.00000
      6      19.5552      0.00000
      7      21.6307      0.00000
      8      25.1906      0.00000

 k-point    16 :      -0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.8714      2.00000
      2      -1.1874      2.00000
      3       3.1345      2.00000
      4       3.8844      2.00000
      5      14.9994      0.00000
      6      16.1351      0.00000
      7      26.8198      0.00000
      8      26.9878      0.00000

 k-point    17 :      -0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -5.8035      2.00000
      2       0.8695      2.00000
      3       3.0409      2.00000
      4       4.3125      2.00000
      5      16.4071      0.00000
      6      19.3273      0.00000
      7      23.5395      0.00000
      8      25.4076      0.00000

 k-point    18 :      -0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -8.2664      2.00000
      2       3.7587      2.00000
      3       5.3692      2.00000
      4       5.3719      2.00000
      5      15.0314      0.00000
      6      19.6288      0.00000
      7      23.0639      0.00000
      8      23.0791      0.00000

 k-point    19 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -9.8013      2.00000
      2       3.5085      2.00000
      3       8.4081      2.00000
      4       8.4081      2.00000
      5      18.0891      0.00000
      6      18.0891      0.00000
      7      18.6946      0.00000
      8      25.3197      0.00000

 k-point    20 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -8.2756      2.00000
      2       2.0598      2.00000
      3       4.5399      2.00000
      4       7.9770      2.00000
      5      18.9018      0.00000
      6      18.9940      0.00000
      7      20.9790      0.00000
      8      24.5596      0.00000

 k-point    21 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.4040      2.00000
      2      -0.6017      2.00000
      3       2.1333      2.00000
      4       6.2396      2.00000
      5      17.4544      0.00000
      6      21.6501      0.00000
      7      23.8325      0.00000
      8      25.4721      0.00000

 k-point    22 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3705      2.00000
      2      -0.7325      2.00000
      3       3.3315      2.00000
      4       5.1756      2.00000
      5      16.3240      0.00000
      6      21.7725      0.00000
      7      23.2266      0.00000
      8      23.9632      0.00000

 k-point    23 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -7.2808      2.00000
      2       0.2795      2.00000
      3       5.8784      2.00000
      4       6.0252      2.00000
      5      16.9543      0.00000
      6      21.3655      0.00000
      7      21.7228      0.00000
      8      23.0586      0.00000

 k-point    24 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -4.9195      2.00000
      2      -0.3431      2.00000
      3       2.2365      2.00000
      4       4.4204      2.00000
      5      18.9209      0.00000
      6      20.2414      0.00000
      7      22.8223      0.00000
      8      25.3607      0.00000

 k-point    25 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -2.9079      2.00000
      2      -1.1416      2.00000
      3       1.2458      2.00000
      4       2.8659      2.00000
      5      18.8609      0.00000
      6      21.0586      0.00000
      7      23.0349      0.00000
      8      24.7486      0.00000

 k-point    26 :      -0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -3.3140      2.00000
      2      -1.3884      2.00000
      3       0.9929      2.00000
      4       4.7311      2.00000
      5      15.9518      0.00000
      6      21.1765      0.00000
      7      24.6335      0.00000
      8      25.8807      0.00000

 k-point    27 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -6.8283      2.00000
      2      -1.8993      2.00000
      3       7.4540      2.00000
      4       7.4540      2.00000
      5      18.7145      0.00000
      6      18.7145      0.00000
      7      19.5547      0.00000
      8      25.8745      0.00000

 k-point    28 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -5.1452      2.00000
      2      -2.6116      2.00000
      3       4.6314      2.00000
      4       6.5108      2.00000
      5      17.8138      0.00000
      6      20.5721      0.00000
      7      21.8898      0.00000
      8      25.8641      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
  9.916  13.284  -0.000  -0.000  -0.000   0.000   0.000   0.000
 13.284  17.795  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.507   0.000   0.000   6.766  -0.000  -0.000
 -0.000  -0.000   0.000  -3.507   0.000  -0.000   6.766  -0.000
 -0.000  -0.000   0.000   0.000  -3.507  -0.000  -0.000   6.766
  0.000   0.000   6.766  -0.000  -0.000 -15.949   0.000   0.000
  0.000   0.000  -0.000   6.766  -0.000   0.000 -15.949   0.000
  0.000   0.000  -0.000  -0.000   6.766   0.000   0.000 -15.949
 total augmentation occupancy for first ion, spin component:           1
  7.872  -3.501   0.000   0.000   0.000   0.000   0.000   0.000
 -3.501   1.632   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.615  -0.000   0.000   0.140  -0.000   0.000
  0.000   0.000  -0.000   1.615   0.000  -0.000   0.140  -0.000
  0.000   0.000  -0.000   0.000   1.615   0.000  -0.000   0.140
  0.000   0.000   0.140   0.000   0.000   0.014   0.000  -0.000
  0.000   0.000   0.000   0.140   0.000   0.000   0.014   0.000
  0.000   0.000  -0.000   0.000   0.140   0.000  -0.000   0.014


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.828   1.790   0.000   2.619
  2        0.828   1.790   0.000   2.619
------------------------------------------------
tot        1.656   3.581   0.000   5.237
 
    CHARGE:  cpu time    0.0050: real time    0.0050
    FORLOC:  cpu time    0.0010: real time    0.0004
    FORNL :  cpu time    0.0020: real time    0.0021
    STRESS:  cpu time    0.0060: real time    0.0065
    FORCOR:  cpu time    0.0010: real time    0.0005
    FORHAR:  cpu time    0.0000: real time    0.0005
    MIXING:  cpu time    0.0000: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    27.87670    27.87670    27.87670
  Ewald    -117.23678  -117.23678  -117.23678     0.00000     0.00000    -0.00000
  Hartree     8.58178     8.58178     8.58178     0.00000     0.00000     0.00000
  E(xc)     -30.26679   -30.26679   -30.26679     0.00000     0.00000     0.00000
  Local     -12.36631   -12.36631   -12.36631     0.00002     0.00002     0.00002
  n-local    -4.92864    -3.83311    -5.35745    -0.06297     0.08654    -0.00729
  augment    -0.25578    -0.25578    -0.25578    -0.00002    -0.00002    -0.00002
  Kinetic   131.22378   123.84528   130.01180     0.99120    -1.20591     0.09673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.01330    -0.01330    -0.01330     0.00000     0.00000    -0.00000
  in kB      -1.94032    -1.94032    -1.94032     0.00000     0.00000    -0.00000
  external pressure =       -1.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       10.99
      direct lattice vectors                 reciprocal lattice vectors
    -0.000000000  1.764378705  1.764378705    -0.283385873  0.283385873  0.283385873
     1.764378705 -0.000000000  1.764378705     0.283385873 -0.283385873  0.283385873
     1.764378705  1.764378705  0.000000000     0.283385873  0.283385873 -0.283385873

  length of vectors
     2.495208294  2.495208294  2.495208294     0.490838731  0.490838731  0.490838731


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.580E-06 -.580E-06 -.127E-06   -.236E-14 -.138E-14 0.897E-14   -.139E-16 -.208E-16 -.173E-17   -.275E-07 -.275E-07 -.275E-07
   0.580E-06 0.580E-06 0.127E-06   0.176E-14 0.118E-14 -.868E-14   0.139E-16 0.208E-16 0.867E-18   0.275E-07 0.275E-07 0.275E-07
 -----------------------------------------------------------------------------------------------
   0.682E-13 0.600E-13 0.531E-13   -.601E-15 -.203E-15 0.289E-15   0.000E+00 0.000E+00 -.867E-18   0.515E-14 0.834E-14 -.124E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000         0.000000      0.000000      0.000000
      0.88219      0.88219      0.88219        -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  =       -20.26535158 eV

  energy  without entropy=      -20.26535158  energy(sigma->0) =      -20.26535158
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.4042258E-01-0.404E-01
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.5722495E+01 0.572E+01


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


    POTLOK:  cpu time    0.0020: real time    0.0017


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.2370: real time    0.2852
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.828   1.790   0.000   2.619
  2        0.828   1.790   0.000   2.619
------------------------------------------------
tot        1.656   3.581   0.000   5.237
 

 total amount of memory used by VASP on root node    30311. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :         43. kBytes
   fftplans  :         85. kBytes
   grid      :        123. kBytes
   one-center:          3. kBytes
   wavefun   :         57. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.955
                            User time (sec):        1.699
                          System time (sec):        0.256
                         Elapsed time (sec):        3.462
  
                   Maximum memory used (kb):      145032.
                   Average memory used (kb):           0.
  
                          Minor page faults:        27091
                          Major page faults:            0
                 Voluntary context switches:         2473
 vasp.5.4.1 24Jun15 (build Jul 10 2015 19:11:35) complex                        
  
 executed on           IFC91_ompi date 2016.11.10  01:17:17
 running on   40 total cores
 distrk:  each k-point on   20 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW C 22Mar2012                       

 ----------------------------------------------------------------------------- 
|                                                                             |
|           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   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW C 22Mar2012                       
   VRHFIN =C: s2p2                                                              
   LEXCH  = CA                                                                  
   EATOM  =   146.6860 eV,   10.7811 Ry                                         
                                                                                
   TITEL  = PAW C 22Mar2012                                                     
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -270.6511   2.0000                                         
     2  0  0.50       -13.6383   2.0000                                         
     2  1  0.50        -5.4212   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.6382841     23  1.200                                             
     0     -7.9195854     23  1.200                                             
     1     -5.4211532     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 C 22Mar2012                       :
 energy of atom  1       EATOM= -146.6860
 kinetic energy error for atom=    0.0289 (will be added to EATOM!!)
 
 
 POSCAR: cif to poscar ['C']                     
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        2
   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 1.53   2 1.53   2 1.53   2 1.53
   2  0.250  0.250  0.250-   1 1.53   1 1.53   1 1.53   1 1.53
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.5287574103
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.7643787051,   1.7643787051)
 A2 = (   1.7643787051,   0.0000000000,   1.7643787051)
 A3 = (   1.7643787051,   1.7643787051,   0.0000000000)


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found 48 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The constrained configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .
 
 
 KPOINTS: Auto k-point                            

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   120.000000    -0.577350    -0.577350    -0.577350     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    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
    6    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    8     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    9     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   11    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   13     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   14     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   15     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   16    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   17    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   18    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   19     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   20     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   21     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   22    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   23    -1.000000   180.000000     0.707107    -0.707107     0.000000     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     0.000001     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   26    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   27    -1.000000   120.000000     0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   28     1.000000    90.000000     0.000000     0.000000    -1.000000     0.250000     0.250000     0.250000
   29     1.000000   180.000000     0.000000     0.707107     0.707107     0.250000     0.250000     0.250000
   30     1.000000    90.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   31    -1.000000   180.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   32    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.250000     0.250000     0.250000
   33    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   34     1.000000    90.000000     0.000000     0.000000     1.000000     0.250000     0.250000     0.250000
   35     1.000000    90.000000    -1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   36     1.000000   180.000000     0.707107     0.000000     0.707107     0.250000     0.250000     0.250000
   37    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   38    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.250000     0.250000     0.250000
   39    -1.000000   180.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   40     1.000000    90.000000     0.000000    -1.000000     0.000000     0.250000     0.250000     0.250000
   41     1.000000   180.000000     0.707107     0.707107     0.000000     0.250000     0.250000     0.250000
   42     1.000000    90.000000     1.000000     0.000000     0.000000     0.250000     0.250000     0.250000
   43    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.250000     0.250000     0.250000
   44    -1.000000   180.000000     0.000000     1.000000     0.000000     0.250000     0.250000     0.250000
   45    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.250000     0.250000     0.250000
   46     1.000000   180.000000     0.000000    -0.707107     0.707107     0.250000     0.250000     0.250000
   47     1.000000   180.000000     0.707107    -0.707107     0.000000     0.250000     0.250000     0.250000
   48     1.000000   180.000000     0.707107     0.000000    -0.707107     0.250000     0.250000     0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     28 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.083333  0.083333  0.083333     96.000000
  0.250000  0.083333  0.083333    288.000000
  0.416667  0.083333  0.083333    288.000000
 -0.416667  0.083333  0.083333    288.000000
 -0.250000  0.083333  0.083333    288.000000
 -0.083333  0.083333  0.083333    288.000000
  0.250000  0.250000  0.083333    288.000000
  0.416667  0.250000  0.083333    576.000000
 -0.416667  0.250000  0.083333    576.000000
 -0.250000  0.250000  0.083333    576.000000
 -0.083333  0.250000  0.083333    576.000000
  0.416667  0.416667  0.083333    288.000000
 -0.416667  0.416667  0.083333    576.000000
 -0.250000  0.416667  0.083333    576.000000
 -0.083333  0.416667  0.083333    576.000000
 -0.416667 -0.416667  0.083333    288.000000
 -0.250000 -0.416667  0.083333    576.000000
 -0.250000 -0.250000  0.083333    288.000000
  0.250000  0.250000  0.250000     96.000000
  0.416667  0.250000  0.250000    288.000000
 -0.416667  0.250000  0.250000    288.000000
 -0.250000  0.250000  0.250000    288.000000
  0.416667  0.416667  0.250000    288.000000
 -0.416667  0.416667  0.250000    576.000000
 -0.250000  0.416667  0.250000    576.000000
 -0.416667 -0.416667  0.250000    288.000000
  0.416667  0.416667  0.416667     96.000000
 -0.416667  0.416667  0.416667    288.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.023615  0.023615  0.023615     96.000000
 -0.023615  0.070846  0.070846    288.000000
 -0.070846  0.118077  0.118077    288.000000
  0.165308 -0.118077 -0.118077    288.000000
  0.118077 -0.070846 -0.070846    288.000000
  0.070846 -0.023615 -0.023615    288.000000
  0.023615  0.023615  0.118077    288.000000
 -0.023615  0.070846  0.165308    576.000000
  0.212539 -0.165308 -0.070846    576.000000
  0.165308 -0.118077 -0.023615    576.000000
  0.118077 -0.070846  0.023615    576.000000
  0.023615  0.023615  0.212539    288.000000
  0.259770 -0.212539 -0.023615    576.000000
  0.212539 -0.165308  0.023615    576.000000
  0.165308 -0.118077  0.070846    576.000000
  0.023615  0.023615 -0.259770    288.000000
 -0.023615  0.070846 -0.212539    576.000000
  0.023615  0.023615 -0.165308    288.000000
  0.070846  0.070846  0.070846     96.000000
  0.023615  0.118077  0.118077    288.000000
  0.259770 -0.118077 -0.118077    288.000000
  0.212539 -0.070846 -0.070846    288.000000
  0.070846  0.070846  0.165308    288.000000
  0.307001 -0.165308 -0.070846    576.000000
  0.259770 -0.118077 -0.023615    576.000000
  0.070846  0.070846 -0.307001    288.000000
  0.118077  0.118077  0.118077     96.000000
  0.354232 -0.118077 -0.118077    288.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     28   k-points in BZ     NKDIM =     28   number of bands    NBANDS=      8
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =   4096
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   4599
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
   dimension x,y,z NGXF=    32 NGYF=   32 NGZF=   32
   support grid    NGXF=    32 NGYF=   32 NGZF=   32
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of  10.66, 10.66, 10.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  21.32, 21.32, 21.32 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    16 NGY =   16 NGZ =   16
 SYSTEM =  Diamond                                 
 POSCAR =  cif to poscar ['C']                     

 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  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.07  4.07  4.07*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     24;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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 = -.2E-01   stopping-criterion for IOM
   NSW    =      6    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      6    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.142E-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 =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    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 =     0;   SIGMA  =   0.05  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= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.49        37.07
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.472888  2.783354 29.516461  2.169399
  Thomas-Fermi vector in A             =   2.587848
 
 Write flags
   LWAVE  =      F    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 =     11    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   =     2    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



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


 conjugate gradient relaxation of ions
   using selective dynamics as specified on POSCAR
 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 of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      400.00
  volume of cell :       10.99
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.764378705  1.764378705    -0.283385873  0.283385873  0.283385873
     1.764378705  0.000000000  1.764378705     0.283385873 -0.283385873  0.283385873
     1.764378705  1.764378705  0.000000000     0.283385873  0.283385873 -0.283385873

  length of vectors
     2.495208294  2.495208294  2.495208294     0.490838731  0.490838731  0.490838731


 
 k-points in units of 2pi/SCALE and weight: Auto k-point                            
   0.02361549  0.02361549  0.02361549       0.009
  -0.02361549  0.07084647  0.07084647       0.028
  -0.07084647  0.11807745  0.11807745       0.028
   0.16530843 -0.11807745 -0.11807745       0.028
   0.11807745 -0.07084647 -0.07084647       0.028
   0.07084647 -0.02361549 -0.02361549       0.028
   0.02361549  0.02361549  0.11807745       0.028
  -0.02361549  0.07084647  0.16530843       0.056
   0.21253940 -0.16530843 -0.07084647       0.056
   0.16530843 -0.11807745 -0.02361549       0.056
   0.11807745 -0.07084647  0.02361549       0.056
   0.02361549  0.02361549  0.21253940       0.028
   0.25977038 -0.21253940 -0.02361549       0.056
   0.21253940 -0.16530843  0.02361549       0.056
   0.16530843 -0.11807745  0.07084647       0.056
   0.02361549  0.02361549 -0.25977038       0.028
  -0.02361549  0.07084647 -0.21253940       0.056
   0.02361549  0.02361549 -0.16530843       0.028
   0.07084647  0.07084647  0.07084647       0.009
   0.02361549  0.11807745  0.11807745       0.028
   0.25977038 -0.11807745 -0.11807745       0.028
   0.21253940 -0.07084647 -0.07084647       0.028
   0.07084647  0.07084647  0.16530843       0.028
   0.30700136 -0.16530843 -0.07084647       0.056
   0.25977038 -0.11807745 -0.02361549       0.056
   0.07084647  0.07084647 -0.30700136       0.028
   0.11807745  0.11807745  0.11807745       0.009
   0.35423234 -0.11807745 -0.11807745       0.028
 
 k-points in reciprocal lattice and weights: Auto k-point                            
   0.08333333  0.08333333  0.08333333       0.009
   0.25000000  0.08333333  0.08333333       0.028
   0.41666667  0.08333333  0.08333333       0.028
  -0.41666667  0.08333333  0.08333333       0.028
  -0.25000000  0.08333333  0.08333333       0.028
  -0.08333333  0.08333333  0.08333333       0.028
   0.25000000  0.25000000  0.08333333       0.028
   0.41666667  0.25000000  0.08333333       0.056
  -0.41666667  0.25000000  0.08333333       0.056
  -0.25000000  0.25000000  0.08333333       0.056
  -0.08333333  0.25000000  0.08333333       0.056
   0.41666667  0.41666667  0.08333333       0.028
  -0.41666667  0.41666667  0.08333333       0.056
  -0.25000000  0.41666667  0.08333333       0.056
  -0.08333333  0.41666667  0.08333333       0.056
  -0.41666667 -0.41666667  0.08333333       0.028
  -0.25000000 -0.41666667  0.08333333       0.056
  -0.25000000 -0.25000000  0.08333333       0.028
   0.25000000  0.25000000  0.25000000       0.009
   0.41666667  0.25000000  0.25000000       0.028
  -0.41666667  0.25000000  0.25000000       0.028
  -0.25000000  0.25000000  0.25000000       0.028
   0.41666667  0.41666667  0.25000000       0.028
  -0.41666667  0.41666667  0.25000000       0.056
  -0.25000000  0.41666667  0.25000000       0.056
  -0.41666667 -0.41666667  0.25000000       0.028
   0.41666667  0.41666667  0.41666667       0.009
  -0.41666667  0.41666667  0.41666667       0.028
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.88218935  0.88218935  0.88218935
 


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


 k-point  1 :   0.0833 0.0833 0.0833  plane waves:     178
 k-point  2 :   0.2500 0.0833 0.0833  plane waves:     192
 k-point  3 :   0.4167 0.0833 0.0833  plane waves:     197
 k-point  4 :  -0.4167 0.0833 0.0833  plane waves:     198
 k-point  5 :  -0.2500 0.0833 0.0833  plane waves:     196
 k-point  6 :  -0.0833 0.0833 0.0833  plane waves:     189
 k-point  7 :   0.2500 0.2500 0.0833  plane waves:     195
 k-point  8 :   0.4167 0.2500 0.0833  plane waves:     199
 k-point  9 :  -0.4167 0.2500 0.0833  plane waves:     199
 k-point 10 :  -0.2500 0.2500 0.0833  plane waves:     201
 k-point 11 :  -0.0833 0.2500 0.0833  plane waves:     198
 k-point 12 :   0.4167 0.4167 0.0833  plane waves:     204
 k-point 13 :  -0.4167 0.4167 0.0833  plane waves:     204
 k-point 14 :  -0.2500 0.4167 0.0833  plane waves:     201
 k-point 15 :  -0.0833 0.4167 0.0833  plane waves:     199
 k-point 16 :  -0.4167-0.4167 0.0833  plane waves:     201
 k-point 17 :  -0.2500-0.4167 0.0833  plane waves:     201
 k-point 18 :  -0.2500-0.2500 0.0833  plane waves:     203
 k-point 19 :   0.2500 0.2500 0.2500  plane waves:     193
 k-point 20 :   0.4167 0.2500 0.2500  plane waves:     202
 k-point 21 :  -0.4167 0.2500 0.2500  plane waves:     198
 k-point 22 :  -0.2500 0.2500 0.2500  plane waves:     197
 k-point 23 :   0.4167 0.4167 0.2500  plane waves:     198
 k-point 24 :  -0.4167 0.4167 0.2500  plane waves:     200
 k-point 25 :  -0.2500 0.4167 0.2500  plane waves:     203
 k-point 26 :  -0.4167-0.4167 0.2500  plane waves:     200
 k-point 27 :   0.4167 0.4167 0.4167  plane waves:     201
 k-point 28 :  -0.4167 0.4167 0.4167  plane waves:     204

 maximum and minimum number of plane-waves per node :        27       12

 maximum number of plane-waves:       204
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    3
   IXMIN=   -4   IYMIN=   -4   IZMIN=   -4

 WARNING: aliasing errors must be expected set NGX to  18 to avoid them
 WARNING: aliasing errors must be expected set NGY to  18 to avoid them
 NGZ is ok and might be reduce to  16
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

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


 total amount of memory used by VASP on root node    30311. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :         43. kBytes
   fftplans  :         85. kBytes
   grid      :        123. kBytes
   one-center:          3. kBytes
   wavefun   :         57. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 32   NGY  = 32   NGZ  = 32)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          295 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.797
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0020: real time    0.0021


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


    POTLOK:  cpu time    0.0010: real time    0.0008
    SETDIJ:  cpu time    0.0000: real time    0.0004
     EDDAV:  cpu time    0.0360: real time    0.0354
       DOS:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0400: real time    0.0430

 eigenvalue-minimisations  :   528
 total energy-change (2. order) :-0.8995926E+01  (-0.4256220E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -16.74924801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.55806378
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00156719
  eigenvalues    EBANDS =        11.72875314
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.99592555 eV

  energy without entropy =       -8.99435835  energy(sigma->0) =       -8.99514195


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




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


     EDDAV:  cpu time    0.0380: real time    0.0381
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0390: real time    0.0428

 eigenvalue-minimisations  :   672
 total energy-change (2. order) :-0.1205856E+02  (-0.1098194E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -16.74924801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.55806378
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.33137106
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.05448255 eV

  energy without entropy =      -21.05448255  energy(sigma->0) =      -21.05448255


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




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


     EDDAV:  cpu time    0.0260: real time    0.0259
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0260: real time    0.0310

 eigenvalue-minimisations  :   480
 total energy-change (2. order) :-0.6706416E-01  (-0.6706416E-01)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -16.74924801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.55806378
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.39843522
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.12154672 eV

  energy without entropy =      -21.12154672  energy(sigma->0) =      -21.12154672


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




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


     EDDAV:  cpu time    0.0360: real time    0.0360
       DOS:  cpu time    0.0000: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.0360: real time    0.0412

 eigenvalue-minimisations  :   664
 total energy-change (2. order) :-0.8980760E-04  (-0.8980760E-04)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -16.74924801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.55806378
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.39852503
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.12163652 eV

  energy without entropy =      -21.12163652  energy(sigma->0) =      -21.12163652


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




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


     EDDAV:  cpu time    0.0260: real time    0.0260
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0045
    MIXING:  cpu time    0.0010: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.0310: real time    0.0371

 eigenvalue-minimisations  :   464
 total energy-change (2. order) :-0.1068656E-07  (-0.1068658E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2370603 magnetization 

 Broyden mixing:
  rms(total) = 0.59872E+00    rms(broyden)= 0.59869E+00
  rms(prec ) = 0.20073E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -16.74924801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.55806378
  PAW double counting   =       216.12168763     -217.13432942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        -0.39852504
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.12163653 eV

  energy without entropy =      -21.12163653  energy(sigma->0) =      -21.12163653


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0170: real time    0.0172
  RMM-DIIS:  cpu time    0.0160: real time    0.0159
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0044
    MIXING:  cpu time    0.0000: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.0400: real time    0.0461

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.6396494E+00  (-0.4041555E-01)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2322552 magnetization 

 Broyden mixing:
  rms(total) = 0.35313E+00    rms(broyden)= 0.35313E+00
  rms(prec ) = 0.10724E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2975
  2.2975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -20.79233762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        27.95599039
  PAW double counting   =       398.19014481     -399.35443616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         4.03793693
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.48198714 eV

  energy without entropy =      -20.48198714  energy(sigma->0) =      -20.48198714


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0150
  RMM-DIIS:  cpu time    0.0160: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0390: real time    0.0433

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.2239937E+00  (-0.5252946E-01)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2260876 magnetization 

 Broyden mixing:
  rms(total) = 0.79582E-01    rms(broyden)= 0.79574E-01
  rms(prec ) = 0.11600E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2713
  2.2713  2.2713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.83141091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47610006
  PAW double counting   =       735.77200535     -737.07758049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.92217800
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25799348 eV

  energy without entropy =      -20.25799348  energy(sigma->0) =      -20.25799348


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




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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0160: real time    0.0157
    ORTHCH:  cpu time    0.0010: real time    0.0009
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0010: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.0380: real time    0.0432

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.5799968E-03  (-0.3025326E-03)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2253150 magnetization 

 Broyden mixing:
  rms(total) = 0.39993E-02    rms(broyden)= 0.39924E-02
  rms(prec ) = 0.97829E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5237
  2.2705  2.2705  0.0300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.69737948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.46906413
  PAW double counting   =       829.79521384     -831.05751143
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.75248494
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25741348 eV

  energy without entropy =      -20.25741348  energy(sigma->0) =      -20.25741348


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




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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0149
  RMM-DIIS:  cpu time    0.0160: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0432

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7501318E-06  (-0.1045961E-04)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2252328 magnetization 

 Broyden mixing:
  rms(total) = 0.34159E-02    rms(broyden)= 0.34155E-02
  rms(prec ) = 0.42691E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1031
  1.0132  2.0865  2.6564  2.6564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.73353788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47312481
  PAW double counting   =       831.63442800     -832.89699271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.78484903
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25741423 eV

  energy without entropy =      -20.25741423  energy(sigma->0) =      -20.25741423


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0149
  RMM-DIIS:  cpu time    0.0130: real time    0.0128
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0350: real time    0.0405

 eigenvalue-minimisations  :   361
 total energy-change (2. order) :-0.1091398E-05  (-0.3839061E-06)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2252183 magnetization 

 Broyden mixing:
  rms(total) = 0.69406E-03    rms(broyden)= 0.69397E-03
  rms(prec ) = 0.73334E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8213
  2.5913  2.5215  2.0993  0.9903  0.9040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.73663139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47370782
  PAW double counting   =       827.42935298     -828.69147649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.78691725
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25741532 eV

  energy without entropy =      -20.25741532  energy(sigma->0) =      -20.25741532


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




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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0120: real time    0.0117
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0280: real time    0.0345

 eigenvalue-minimisations  :   306
 total energy-change (2. order) :-0.1244121E-07  (-0.2308249E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2252183 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.87669866
  Ewald energy   TEWEN  =      -351.71019032
  -Hartree energ DENC   =       -25.73724996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.47378347
  PAW double counting   =       828.19298326     -829.45501748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.78737085
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25741533 eV

  energy without entropy =      -20.25741533  energy(sigma->0) =      -20.25741533


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -49.0581       2 -49.0581
 
 
 
 E-fermi :  10.2126     XC(G=0): -13.6560     alpha+bet :-18.5588


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -11.3587      2.00000
      2       8.9650      2.00000
      3       9.8794      2.00000
      4       9.8794      2.00000
      5      16.2887      0.00000
      6      16.2887      0.00000
      7      16.6176      0.00000
      8      24.6064      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.3179      2.00000
      2       5.4784      2.00000
      3       7.4534      2.00000
      4       9.3048      2.00000
      5      17.1694      0.00000
      6      18.3673      0.00000
      7      18.5729      0.00000
      8      24.7488      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -7.7824      2.00000
      2      -0.0827      2.00000
      3       6.5180      2.00000
      4       7.8107      2.00000
      5      18.7032      0.00000
      6      18.9340      0.00000
      7      19.9276      0.00000
      8      25.5163      0.00000

 k-point     4 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -5.6053      2.00000
      2      -3.0922      2.00000
      3       6.6877      2.00000
      4       6.9672      2.00000
      5      18.3572      0.00000
      6      19.3925      0.00000
      7      20.2547      0.00000
      8      25.8944      0.00000

 k-point     5 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -8.7812      2.00000
      2       1.7140      2.00000
      3       7.1760      2.00000
      4       7.8143      2.00000
      5      17.6215      0.00000
      6      19.5882      0.00000
      7      19.7735      0.00000
      8      24.6973      0.00000

 k-point     6 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.8369      2.00000
      2       7.2640      2.00000
      3       8.4348      2.00000
      4       9.2664      2.00000
      5      15.9632      0.00000
      6      18.1258      0.00000
      7      18.1809      0.00000
      8      24.4243      0.00000

 k-point     7 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.8006      2.00000
      2       5.4839      2.00000
      3       6.7720      2.00000
      4       7.5321      2.00000
      5      15.4604      0.00000
      6      20.5456      0.00000
      7      20.5621      0.00000
      8      22.3922      0.00000

 k-point     8 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.7698      2.00000
      2       2.2380      2.00000
      3       4.4960      2.00000
      4       6.1400      2.00000
      5      16.6912      0.00000
      6      20.8189      0.00000
      7      21.8804      0.00000
      8      23.1265      0.00000

 k-point     9 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -4.6800      2.00000
      2      -2.1795      2.00000
      3       3.7199      2.00000
      4       5.3752      2.00000
      5      17.7784      0.00000
      6      20.7901      0.00000
      7      23.7018      0.00000
      8      24.6916      0.00000

 k-point    10 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.7950      2.00000
      2       0.6743      2.00000
      3       3.2663      2.00000
      4       6.5548      2.00000
      5      18.8469      0.00000
      6      19.4859      0.00000
      7      23.1050      0.00000
      8      24.0195      0.00000

 k-point    11 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.2886      2.00000
      2       3.7363      2.00000
      3       5.9243      2.00000
      4       8.1647      2.00000
      5      17.0886      0.00000
      6      19.7032      0.00000
      7      20.5022      0.00000
      8      23.5463      0.00000

 k-point    12 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.2705      2.00000
      2       1.5347      2.00000
      3       3.7894      2.00000
      4       4.3879      2.00000
      5      14.8553      0.00000
      6      17.4636      0.00000
      7      25.3382      0.00000
      8      25.4114      0.00000

 k-point    13 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.4882      2.00000
      2      -1.0435      2.00000
      3       1.9053      2.00000
      4       3.5840      2.00000
      5      16.3018      0.00000
      6      18.3895      0.00000
      7      25.3573      0.00000
      8      26.4287      0.00000

 k-point    14 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.8206      2.00000
      2      -1.3581      2.00000
      3       1.3555      2.00000
      4       4.8276      2.00000
      5      17.4498      0.00000
      6      22.2840      0.00000
      7      24.1744      0.00000
      8      24.9488      0.00000

 k-point    15 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.3433      2.00000
      2      -1.4585      2.00000
      3       5.4133      2.00000
      4       6.6983      2.00000
      5      18.3129      0.00000
      6      19.5557      0.00000
      7      21.6345      0.00000
      8      25.1985      0.00000

 k-point    16 :      -0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.8725      2.00000
      2      -1.1884      2.00000
      3       3.1338      2.00000
      4       3.8856      2.00000
      5      14.9993      0.00000
      6      16.1365      0.00000
      7      26.8511      0.00000
      8      26.9860      0.00000

 k-point    17 :      -0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -5.8045      2.00000
      2       0.8683      2.00000
      3       3.0402      2.00000
      4       4.3125      2.00000
      5      16.4069      0.00000
      6      19.3283      0.00000
      7      23.5485      0.00000
      8      25.4150      0.00000

 k-point    18 :      -0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -8.2673      2.00000
      2       3.7581      2.00000
      3       5.3686      2.00000
      4       5.3705      2.00000
      5      15.0350      0.00000
      6      19.6286      0.00000
      7      23.0642      0.00000
      8      23.0823      0.00000

 k-point    19 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -9.8022      2.00000
      2       3.5079      2.00000
      3       8.4124      2.00000
      4       8.4124      2.00000
      5      18.1011      0.00000
      6      18.1011      0.00000
      7      18.6947      0.00000
      8      25.3332      0.00000

 k-point    20 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -8.2765      2.00000
      2       2.0586      2.00000
      3       4.5389      2.00000
      4       7.9770      2.00000
      5      18.9004      0.00000
      6      18.9991      0.00000
      7      20.9780      0.00000
      8      24.5587      0.00000

 k-point    21 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.4051      2.00000
      2      -0.6027      2.00000
      3       2.1323      2.00000
      4       6.2431      2.00000
      5      17.4539      0.00000
      6      21.6669      0.00000
      7      23.8332      0.00000
      8      25.4743      0.00000

 k-point    22 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3715      2.00000
      2      -0.7328      2.00000
      3       3.3329      2.00000
      4       5.1767      2.00000
      5      16.3260      0.00000
      6      21.7828      0.00000
      7      23.2630      0.00000
      8      23.9695      0.00000

 k-point    23 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -7.2817      2.00000
      2       0.2787      2.00000
      3       5.8782      2.00000
      4       6.0250      2.00000
      5      16.9558      0.00000
      6      21.3837      0.00000
      7      21.7230      0.00000
      8      23.0596      0.00000

 k-point    24 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -4.9205      2.00000
      2      -0.3438      2.00000
      3       2.2356      2.00000
      4       4.4208      2.00000
      5      18.9242      0.00000
      6      20.2439      0.00000
      7      22.8256      0.00000
      8      25.3654      0.00000

 k-point    25 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -2.9091      2.00000
      2      -1.1427      2.00000
      3       1.2455      2.00000
      4       2.8652      2.00000
      5      18.8602      0.00000
      6      21.0611      0.00000
      7      23.0346      0.00000
      8      24.7499      0.00000

 k-point    26 :      -0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -3.3151      2.00000
      2      -1.3894      2.00000
      3       0.9927      2.00000
      4       4.7332      2.00000
      5      15.9517      0.00000
      6      21.1804      0.00000
      7      24.6619      0.00000
      8      25.8922      0.00000

 k-point    27 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -6.8293      2.00000
      2      -1.9003      2.00000
      3       7.4532      2.00000
      4       7.4532      2.00000
      5      18.7134      0.00000
      6      18.7134      0.00000
      7      19.5559      0.00000
      8      25.8846      0.00000

 k-point    28 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -5.1464      2.00000
      2      -2.6125      2.00000
      3       4.6313      2.00000
      4       6.5093      2.00000
      5      17.8155      0.00000
      6      20.5709      0.00000
      7      21.8922      0.00000
      8      25.8712      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
  9.915  13.284  -0.000  -0.000  -0.000   0.000   0.000   0.000
 13.284  17.795  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.508   0.000   0.000   6.767  -0.000  -0.000
 -0.000  -0.000   0.000  -3.508   0.000  -0.000   6.767  -0.000
 -0.000  -0.000   0.000   0.000  -3.508  -0.000  -0.000   6.767
  0.000   0.000   6.767  -0.000  -0.000 -15.951   0.000   0.000
  0.000   0.000  -0.000   6.767  -0.000   0.000 -15.951   0.000
  0.000   0.000  -0.000  -0.000   6.767   0.000   0.000 -15.951
 total augmentation occupancy for first ion, spin component:           1
  7.891  -3.510   0.000   0.000   0.000   0.000   0.000   0.000
 -3.510   1.635   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.619  -0.000   0.000   0.142  -0.000   0.000
  0.000   0.000  -0.000   1.619  -0.000   0.000   0.142  -0.000
  0.000   0.000   0.000  -0.000   1.619   0.000  -0.000   0.142
  0.000   0.000   0.142  -0.000   0.000   0.014   0.000  -0.000
  0.000   0.000   0.000   0.142   0.000  -0.000   0.014   0.000
  0.000   0.000   0.000  -0.000   0.142   0.000   0.000   0.014


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.828   1.791   0.000   2.620
  2        0.828   1.791   0.000   2.620
------------------------------------------------
tot        1.657   3.583   0.000   5.240
 
    CHARGE:  cpu time    0.0040: real time    0.0043
    FORLOC:  cpu time    0.0010: real time    0.0003
    FORNL :  cpu time    0.0020: real time    0.0022
    STRESS:  cpu time    0.0070: real time    0.0067
    FORCOR:  cpu time    0.0000: real time    0.0006
    FORHAR:  cpu time    0.0010: real time    0.0006
    MIXING:  cpu time    0.0000: real time    0.0003
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    27.87670    27.87670    27.87670
  Ewald    -117.23678  -117.23678  -117.23678     0.00000     0.00000    -0.00000
  Hartree     8.57915     8.57915     8.57915     0.00000     0.00000     0.00000
  E(xc)     -30.26649   -30.26649   -30.26649     0.00000     0.00000     0.00000
  Local     -12.42337   -12.42337   -12.42337     0.00002     0.00002     0.00002
  n-local    -4.91582    -3.82344    -5.34701    -0.06335     0.08647    -0.00855
  augment    -0.25523    -0.25523    -0.25523    -0.00002    -0.00002    -0.00002
  Kinetic   131.21595   123.83145   129.99991     0.99001    -1.20572     0.09426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.07233    -0.07233    -0.07233     0.00000     0.00000    -0.00000
  in kB     -10.54986   -10.54986   -10.54986     0.00000     0.00000    -0.00000
  external pressure =      -10.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       10.99
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.764378705  1.764378705    -0.283385873  0.283385873  0.283385873
     1.764378705  0.000000000  1.764378705     0.283385873 -0.283385873  0.283385873
     1.764378705  1.764378705  0.000000000     0.283385873  0.283385873 -0.283385873

  length of vectors
     2.495208294  2.495208294  2.495208294     0.490838731  0.490838731  0.490838731


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.579E-06 -.579E-06 -.127E-06   -.236E-14 -.138E-14 0.897E-14   0.347E-16 0.382E-16 0.403E-16   -.167E-07 -.167E-07 -.167E-07
   0.579E-06 0.579E-06 0.127E-06   0.176E-14 0.118E-14 -.868E-14   -.312E-16 -.382E-16 -.325E-16   0.167E-07 0.167E-07 0.167E-07
 -----------------------------------------------------------------------------------------------
   0.715E-14 0.152E-13 0.657E-13   -.601E-15 -.203E-15 0.289E-15   0.347E-17 0.000E+00 0.781E-17   0.836E-14 0.109E-13 -.636E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.88219      0.88219      0.88219        -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  =       -20.25741533 eV

  energy  without entropy=      -20.25741533  energy(sigma->0) =      -20.25741533
 


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


    POTLOK:  cpu time    0.0020: real time    0.0015


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




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


    WAVPRE:  cpu time    0.0000: real time    0.0003
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0000: real time    0.0001
    GENKIN:  cpu time    0.0010: real time    0.0011
    ORTHCH:  cpu time    0.0020: real time    0.0018
     LOOP+:  cpu time    0.4149: real time    0.4871


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


    POTLOK:  cpu time    0.0000: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
     EDDAV:  cpu time    0.0330: real time    0.0325
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0042
    MIXING:  cpu time    0.0010: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0390: real time    0.0410

 eigenvalue-minimisations  :   560
 total energy-change (2. order) :-0.3625242E-04  (-0.8054798E-03)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2262163 magnetization 

 Broyden mixing:
  rms(total) = 0.82494E-02    rms(broyden)= 0.82481E-02
  rms(prec ) = 0.24615E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.02312616
  Ewald energy   TEWEN  =      -352.32492278
  -Hartree energ DENC   =       -25.78243836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.52165206
  PAW double counting   =       828.23921095     -829.50125053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.25296475
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25745157 eV

  energy without entropy =      -20.25745157  energy(sigma->0) =      -20.25745157


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0149
  RMM-DIIS:  cpu time    0.0150: real time    0.0156
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0425

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.9625251E-04  (-0.6096748E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2262662 magnetization 

 Broyden mixing:
  rms(total) = 0.42254E-02    rms(broyden)= 0.42254E-02
  rms(prec ) = 0.12825E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0377
  2.0377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.02312616
  Ewald energy   TEWEN  =      -352.32492278
  -Hartree energ DENC   =       -25.72704627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.51630261
  PAW double counting   =       831.51205010     -832.77541592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.20434460
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25735532 eV

  energy without entropy =      -20.25735532  energy(sigma->0) =      -20.25735532


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0150: real time    0.0157
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0050: real time    0.0043
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0431

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.3686542E-04  (-0.6911258E-05)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2263228 magnetization 

 Broyden mixing:
  rms(total) = 0.56574E-03    rms(broyden)= 0.56567E-03
  rms(prec ) = 0.74594E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3655
  0.7553  1.9757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.02312616
  Ewald energy   TEWEN  =      -352.32492278
  -Hartree energ DENC   =       -25.66746092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.51058876
  PAW double counting   =       835.22301813     -836.48864355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.15276956
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25731846 eV

  energy without entropy =      -20.25731846  energy(sigma->0) =      -20.25731846


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0110: real time    0.0116
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0290: real time    0.0343

 eigenvalue-minimisations  :   321
 total energy-change (2. order) : 0.2630344E-06  (-0.4504573E-07)
 number of electron       7.9999999 magnetization 
 augmentation part        0.2263228 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        28.02312616
  Ewald energy   TEWEN  =      -352.32492278
  -Hartree energ DENC   =       -25.66844960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.51071745
  PAW double counting   =       835.12383549     -836.39026180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         9.15443071
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25731819 eV

  energy without entropy =      -20.25731819  energy(sigma->0) =      -20.25731819


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -48.9793       2 -48.9793
 
 
 
 E-fermi :  10.1727     XC(G=0): -13.6815     alpha+bet :-18.6563


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -11.3507      2.00000
      2       9.0379      2.00000
      3       9.9555      2.00000
      4       9.9555      2.00000
      5      16.3841      0.00000
      6      16.3841      0.00000
      7      16.7168      0.00000
      8      24.8031      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.3062      2.00000
      2       5.5391      2.00000
      3       7.5184      2.00000
      4       9.3788      2.00000
      5      17.2685      0.00000
      6      18.4765      0.00000
      7      18.6886      0.00000
      8      24.9191      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -7.7608      2.00000
      2      -0.0425      2.00000
      3       6.5799      2.00000
      4       7.8777      2.00000
      5      18.8063      0.00000
      6      19.0401      0.00000
      7      20.0684      0.00000
      8      25.6571      0.00000

 k-point     4 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -5.5697      2.00000
      2      -3.0688      2.00000
      3       6.7513      2.00000
      4       7.0298      2.00000
      5      18.4574      0.00000
      6      19.4972      0.00000
      7      20.4042      0.00000
      8      26.0251      0.00000

 k-point     5 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -8.7637      2.00000
      2       1.7611      2.00000
      3       7.2389      2.00000
      4       7.8833      2.00000
      5      17.7228      0.00000
      6      19.6978      0.00000
      7      19.9081      0.00000
      8      24.8375      0.00000

 k-point     6 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.8270      2.00000
      2       7.3307      2.00000
      3       8.5030      2.00000
      4       9.3422      2.00000
      5      16.0584      0.00000
      6      18.2315      0.00000
      7      18.2898      0.00000
      8      24.6000      0.00000

 k-point     7 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.7871      2.00000
      2       5.5450      2.00000
      3       6.8322      2.00000
      4       7.6032      2.00000
      5      15.5553      0.00000
      6      20.6667      0.00000
      7      20.6802      0.00000
      8      22.5208      0.00000

 k-point     8 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.7486      2.00000
      2       2.2898      2.00000
      3       4.5500      2.00000
      4       6.1999      2.00000
      5      16.7909      0.00000
      6      20.9208      0.00000
      7      22.0222      0.00000
      8      23.2604      0.00000

 k-point     9 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -4.6414      2.00000
      2      -2.1507      2.00000
      3       3.7742      2.00000
      4       5.4289      2.00000
      5      17.8763      0.00000
      6      20.9108      0.00000
      7      23.8554      0.00000
      8      24.8253      0.00000

 k-point    10 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.7696      2.00000
      2       0.7194      2.00000
      3       3.3162      2.00000
      4       6.6155      2.00000
      5      18.9491      0.00000
      6      19.6007      0.00000
      7      23.2490      0.00000
      8      24.1595      0.00000

 k-point    11 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.2732      2.00000
      2       3.7914      2.00000
      3       5.9833      2.00000
      4       8.2346      2.00000
      5      17.1894      0.00000
      6      19.8208      0.00000
      7      20.6241      0.00000
      8      23.6860      0.00000

 k-point    12 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.2438      2.00000
      2       1.5925      2.00000
      3       3.8359      2.00000
      4       4.4373      2.00000
      5      14.9482      0.00000
      6      17.5593      0.00000
      7      25.4824      0.00000
      8      25.5598      0.00000

 k-point    13 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.4492      2.00000
      2      -0.9941      2.00000
      3       1.9415      2.00000
      4       3.6294      2.00000
      5      16.3971      0.00000
      6      18.4927      0.00000
      7      25.5055      0.00000
      8      26.5853      0.00000

 k-point    14 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.7788      2.00000
      2      -1.3214      2.00000
      3       1.3959      2.00000
      4       4.8791      2.00000
      5      17.5473      0.00000
      6      22.4072      0.00000
      7      24.3174      0.00000
      8      25.1028      0.00000

 k-point    15 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.3150      2.00000
      2      -1.4242      2.00000
      3       5.4725      2.00000
      4       6.7598      2.00000
      5      18.4117      0.00000
      6      19.6732      0.00000
      7      21.7757      0.00000
      8      25.3348      0.00000

 k-point    16 :      -0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.8363      2.00000
      2      -1.1412      2.00000
      3       3.1771      2.00000
      4       3.9327      2.00000
      5      15.0906      0.00000
      6      16.2303      0.00000
      7      27.0055      0.00000
      8      27.1441      0.00000

 k-point    17 :      -0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -5.7755      2.00000
      2       0.9209      2.00000
      3       3.0867      2.00000
      4       4.3606      2.00000
      5      16.5045      0.00000
      6      19.4310      0.00000
      7      23.6900      0.00000
      8      25.5635      0.00000

 k-point    18 :      -0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -8.2482      2.00000
      2       3.8181      2.00000
      3       5.4243      2.00000
      4       5.4276      2.00000
      5      15.1290      0.00000
      6      19.7326      0.00000
      7      23.1953      0.00000
      8      23.2181      0.00000

 k-point    19 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -9.7886      2.00000
      2       3.5613      2.00000
      3       8.4815      2.00000
      4       8.4815      2.00000
      5      18.2042      0.00000
      6      18.2042      0.00000
      7      18.8224      0.00000
      8      25.4967      0.00000

 k-point    20 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -8.2571      2.00000
      2       2.1081      2.00000
      3       4.5933      2.00000
      4       8.0446      2.00000
      5      19.0113      0.00000
      6      19.1066      0.00000
      7      21.1069      0.00000
      8      24.7118      0.00000

 k-point    21 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3729      2.00000
      2      -0.5629      2.00000
      3       2.1775      2.00000
      4       6.3017      2.00000
      5      17.5528      0.00000
      6      21.7880      0.00000
      7      23.9838      0.00000
      8      25.6292      0.00000

 k-point    22 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3397      2.00000
      2      -0.6929      2.00000
      3       3.3841      2.00000
      4       5.2300      2.00000
      5      16.4208      0.00000
      6      21.8989      0.00000
      7      23.3916      0.00000
      8      24.1227      0.00000

 k-point    23 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -7.2583      2.00000
      2       0.3210      2.00000
      3       5.9412      2.00000
      4       6.0823      2.00000
      5      17.0540      0.00000
      6      21.5017      0.00000
      7      21.8617      0.00000
      8      23.1866      0.00000

 k-point    24 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -4.8867      2.00000
      2      -0.3003      2.00000
      3       2.2814      2.00000
      4       4.4697      2.00000
      5      19.0258      0.00000
      6      20.3545      0.00000
      7      22.9707      0.00000
      8      25.5172      0.00000

 k-point    25 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -2.8643      2.00000
      2      -1.0957      2.00000
      3       1.2801      2.00000
      4       2.9054      2.00000
      5      18.9622      0.00000
      6      21.1688      0.00000
      7      23.1812      0.00000
      8      24.8979      0.00000

 k-point    26 :      -0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -3.2717      2.00000
      2      -1.3472      2.00000
      3       1.0263      2.00000
      4       4.7843      2.00000
      5      16.0447      0.00000
      6      21.2973      0.00000
      7      24.8008      0.00000
      8      26.0519      0.00000

 k-point    27 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -6.8028      2.00000
      2      -1.8682      2.00000
      3       7.5184      2.00000
      4       7.5184      2.00000
      5      18.8149      0.00000
      6      18.8149      0.00000
      7      19.7052      0.00000
      8      26.0139      0.00000

 k-point    28 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -5.1093      2.00000
      2      -2.5865      2.00000
      3       4.6879      2.00000
      4       6.5695      2.00000
      5      17.9151      0.00000
      6      20.6835      0.00000
      7      22.0414      0.00000
      8      26.0122      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
  9.911  13.278  -0.000  -0.000  -0.000   0.000   0.000   0.000
 13.278  17.787  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.503   0.000   0.000   6.758  -0.000  -0.000
 -0.000  -0.000   0.000  -3.503   0.000  -0.000   6.758  -0.000
 -0.000  -0.000   0.000   0.000  -3.503  -0.000  -0.000   6.758
  0.000   0.000   6.758  -0.000  -0.000 -15.933   0.000   0.000
  0.000   0.000  -0.000   6.758  -0.000   0.000 -15.933   0.000
  0.000   0.000  -0.000  -0.000   6.758   0.000   0.000 -15.933
 total augmentation occupancy for first ion, spin component:           1
  7.946  -3.543   0.000   0.000   0.000   0.000   0.000   0.000
 -3.543   1.653   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.624   0.000   0.000   0.142   0.000   0.000
  0.000   0.000   0.000   1.624  -0.000   0.000   0.142   0.000
  0.000   0.000   0.000   0.000   1.624  -0.000   0.000   0.142
  0.000   0.000   0.142   0.000   0.000   0.014   0.000   0.000
  0.000   0.000   0.000   0.142  -0.000   0.000   0.014   0.000
  0.000   0.000   0.000  -0.000   0.142  -0.000   0.000   0.014


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.829   1.797   0.000   2.626
  2        0.829   1.797   0.000   2.626
------------------------------------------------
tot        1.659   3.594   0.000   5.252
 
    CHARGE:  cpu time    0.0040: real time    0.0043
    FORLOC:  cpu time    0.0010: real time    0.0003
    FORNL :  cpu time    0.0020: real time    0.0021
    STRESS:  cpu time    0.0060: real time    0.0066
    FORCOR:  cpu time    0.0010: real time    0.0006
    FORHAR:  cpu time    0.0000: real time    0.0004
    MIXING:  cpu time    0.0010: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    28.02313    28.02313    28.02313
  Ewald    -117.44169  -117.44169  -117.44169     0.00000     0.00000     0.00000
  Hartree     8.55623     8.55623     8.55623     0.00000     0.00000     0.00000
  E(xc)     -30.30470   -30.30470   -30.30470     0.00000     0.00000     0.00000
  Local     -12.32242   -12.32242   -12.32242     0.00002     0.00002     0.00002
  n-local    -4.96807    -3.85782    -5.41063    -0.05887     0.08176    -0.00834
  augment    -0.25861    -0.25861    -0.25861    -0.00002    -0.00002    -0.00002
  Kinetic   131.48705   124.02621   130.29718     0.98570    -1.20152     0.09426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10992     0.10992     0.10992     0.00000     0.00000     0.00000
  in kB      16.11573    16.11573    16.11573     0.00000     0.00000     0.00000
  external pressure =       16.12 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       10.93
      direct lattice vectors                 reciprocal lattice vectors
    -0.000000000  1.761300238  1.761300238    -0.283881186  0.283881186  0.283881186
     1.761300238  0.000000000  1.761300238     0.283881186 -0.283881186  0.283881186
     1.761300238  1.761300238  0.000000000     0.283881186  0.283881186 -0.283881186

  length of vectors
     2.490854683  2.490854683  2.490854683     0.491696637  0.491696637  0.491696637


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.576E-06 -.576E-06 -.134E-06   -.687E-14 -.726E-14 -.302E-16   -.729E-16 -.694E-16 -.646E-16   0.135E-07 0.135E-07 0.135E-07
   0.576E-06 0.576E-06 0.134E-06   0.672E-14 0.719E-14 0.619E-15   0.694E-16 0.694E-16 0.755E-16   -.135E-07 -.135E-07 -.135E-07
 -----------------------------------------------------------------------------------------------
   0.429E-13 0.591E-13 0.543E-13   -.157E-15 -.698E-16 0.589E-15   -.347E-17 0.000E+00 0.108E-16   0.785E-14 0.115E-13 0.174E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      0.88065      0.88065      0.88065        -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  =       -20.25731819 eV

  energy  without entropy=      -20.25731819  energy(sigma->0) =      -20.25731819
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy =-0.9714099E-04 0.971E-04
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.6147325E+00-0.615E+00


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


    POTLOK:  cpu time    0.0010: real time    0.0019


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


 Steepest descent step on ions:
 trial-energy change:    0.000097  1 .order    0.000098   -0.000379    0.000575
  (g-gl).g = 0.379E-03      g.g   = 0.379E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.191E-45   g(Stress)= 0.379E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.39689  (harmonic =   0.39689) maximal distance =0.00000000
 next E    =   -20.257490   (d E  =  -0.00008)


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


    WAVPRE:  cpu time    0.0000: real time    0.0003
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0000: real time    0.0001
    GENKIN:  cpu time    0.0010: real time    0.0011
    ORTHCH:  cpu time    0.0010: real time    0.0018
     LOOP+:  cpu time    0.1680: real time    0.2042


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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
     EDDAV:  cpu time    0.0300: real time    0.0299
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0042
    MIXING:  cpu time    0.0010: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0380: real time    0.0385

 eigenvalue-minimisations  :   520
 total energy-change (2. order) :-0.2201981E-03  (-0.2906482E-03)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2257239 magnetization 

 Broyden mixing:
  rms(total) = 0.49406E-02    rms(broyden)= 0.49398E-02
  rms(prec ) = 0.14725E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.93469176
  Ewald energy   TEWEN  =      -351.95391401
  -Hartree energ DENC   =       -25.64192971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.48192104
  PAW double counting   =       835.02000186     -836.28691706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.87440129
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25753865 eV

  energy without entropy =      -20.25753865  energy(sigma->0) =      -20.25753865


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0150: real time    0.0157
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0010: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0044
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0370: real time    0.0426

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.3444853E-04  (-0.2268839E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2256936 magnetization 

 Broyden mixing:
  rms(total) = 0.25502E-02    rms(broyden)= 0.25501E-02
  rms(prec ) = 0.76763E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0575
  2.0575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.93469176
  Ewald energy   TEWEN  =      -351.95391401
  -Hartree energ DENC   =       -25.67500513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.48511237
  PAW double counting   =       833.04774709     -834.31384754
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.90350508
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25750420 eV

  energy without entropy =      -20.25750420  energy(sigma->0) =      -20.25750420


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0180: real time    0.0182
  RMM-DIIS:  cpu time    0.0160: real time    0.0157
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    CHARGE:  cpu time    0.0040: real time    0.0043
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.0410: real time    0.0465

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1323371E-04  (-0.2469914E-05)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2256600 magnetization 

 Broyden mixing:
  rms(total) = 0.32705E-03    rms(broyden)= 0.32701E-03
  rms(prec ) = 0.43835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1267
  2.0438  0.2096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.93469176
  Ewald energy   TEWEN  =      -351.95391401
  -Hartree energ DENC   =       -25.71068669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.48853286
  PAW double counting   =       830.78334688     -832.04806991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.93440196
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25749097 eV

  energy without entropy =      -20.25749097  energy(sigma->0) =      -20.25749097


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




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


    POTLOK:  cpu time    0.0010: real time    0.0006
    SETDIJ:  cpu time    0.0000: real time    0.0002
    EDDIAG:  cpu time    0.0150: real time    0.0148
  RMM-DIIS:  cpu time    0.0100: real time    0.0107
    ORTHCH:  cpu time    0.0010: real time    0.0010
       DOS:  cpu time    0.0000: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0270: real time    0.0336

 eigenvalue-minimisations  :   287
 total energy-change (2. order) : 0.7625329E-07  (-0.1738015E-07)
 number of electron       7.9999998 magnetization 
 augmentation part        0.2256600 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        27.93469176
  Ewald energy   TEWEN  =      -351.95391401
  -Hartree energ DENC   =       -25.71022673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        28.48847299
  PAW double counting   =       830.82160126     -832.08595280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =         8.93363045
  atomic energy  EATOM  =       293.31420618
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.25749089 eV

  energy without entropy =      -20.25749089  energy(sigma->0) =      -20.25749089


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -49.0264       2 -49.0264
 
 
 
 E-fermi :  10.1173     XC(G=0): -13.6661     alpha+bet :-18.5975


 k-point     1 :       0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -11.3555      2.00000
      2       8.9940      2.00000
      3       9.9097      2.00000
      4       9.9097      2.00000
      5      16.3266      0.00000
      6      16.3266      0.00000
      7      16.6570      0.00000
      8      24.6844      0.00000

 k-point     2 :       0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.3132      2.00000
      2       5.5026      2.00000
      3       7.4793      2.00000
      4       9.3343      2.00000
      5      17.2088      0.00000
      6      18.4107      0.00000
      7      18.6189      0.00000
      8      24.8165      0.00000

 k-point     3 :       0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -7.7737      2.00000
      2      -0.0667      2.00000
      3       6.5426      2.00000
      4       7.8374      2.00000
      5      18.7442      0.00000
      6      18.9762      0.00000
      7      19.9835      0.00000
      8      25.5722      0.00000

 k-point     4 :      -0.4167    0.0833    0.0833
  band No.  band energies     occupation 
      1      -5.5911      2.00000
      2      -3.0829      2.00000
      3       6.7130      2.00000
      4       6.9922      2.00000
      5      18.3970      0.00000
      6      19.4341      0.00000
      7      20.3141      0.00000
      8      25.9463      0.00000

 k-point     5 :      -0.2500    0.0833    0.0833
  band No.  band energies     occupation 
      1      -8.7742      2.00000
      2       1.7328      2.00000
      3       7.2010      2.00000
      4       7.8418      2.00000
      5      17.6618      0.00000
      6      19.6318      0.00000
      7      19.8270      0.00000
      8      24.7530      0.00000

 k-point     6 :      -0.0833    0.0833    0.0833
  band No.  band energies     occupation 
      1     -10.8329      2.00000
      2       7.2905      2.00000
      3       8.4619      2.00000
      4       9.2966      2.00000
      5      16.0010      0.00000
      6      18.1678      0.00000
      7      18.2242      0.00000
      8      24.4941      0.00000

 k-point     7 :       0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.7952      2.00000
      2       5.5082      2.00000
      3       6.7960      2.00000
      4       7.5604      2.00000
      5      15.4981      0.00000
      6      20.5938      0.00000
      7      20.6090      0.00000
      8      22.4433      0.00000

 k-point     8 :       0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -7.7613      2.00000
      2       2.2586      2.00000
      3       4.5175      2.00000
      4       6.1639      2.00000
      5      16.7308      0.00000
      6      20.8593      0.00000
      7      21.9368      0.00000
      8      23.1797      0.00000

 k-point     9 :      -0.4167    0.2500    0.0833
  band No.  band energies     occupation 
      1      -4.6646      2.00000
      2      -2.1680      2.00000
      3       3.7415      2.00000
      4       5.3966      2.00000
      5      17.8173      0.00000
      6      20.8381      0.00000
      7      23.7628      0.00000
      8      24.7445      0.00000

 k-point    10 :      -0.2500    0.2500    0.0833
  band No.  band energies     occupation 
      1      -6.7848      2.00000
      2       0.6923      2.00000
      3       3.2862      2.00000
      4       6.5790      2.00000
      5      18.8875      0.00000
      6      19.5315      0.00000
      7      23.1622      0.00000
      8      24.0751      0.00000

 k-point    11 :      -0.0833    0.2500    0.0833
  band No.  band energies     occupation 
      1      -9.2824      2.00000
      2       3.7582      2.00000
      3       5.9478      2.00000
      4       8.1925      2.00000
      5      17.1286      0.00000
      6      19.7500      0.00000
      7      20.5507      0.00000
      8      23.6018      0.00000

 k-point    12 :       0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.2599      2.00000
      2       1.5577      2.00000
      3       3.8079      2.00000
      4       4.4076      2.00000
      5      14.8922      0.00000
      6      17.5016      0.00000
      7      25.3955      0.00000
      8      25.4704      0.00000

 k-point    13 :      -0.4167    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.4727      2.00000
      2      -1.0238      2.00000
      3       1.9198      2.00000
      4       3.6021      2.00000
      5      16.3396      0.00000
      6      18.4304      0.00000
      7      25.4162      0.00000
      8      26.4909      0.00000

 k-point    14 :      -0.2500    0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.8039      2.00000
      2      -1.3434      2.00000
      3       1.3716      2.00000
      4       4.8481      2.00000
      5      17.4885      0.00000
      6      22.3329      0.00000
      7      24.2306      0.00000
      8      25.0099      0.00000

 k-point    15 :      -0.0833    0.4167    0.0833
  band No.  band energies     occupation 
      1      -6.3320      2.00000
      2      -1.4448      2.00000
      3       5.4369      2.00000
      4       6.7228      2.00000
      5      18.3521      0.00000
      6      19.6024      0.00000
      7      21.6906      0.00000
      8      25.2526      0.00000

 k-point    16 :      -0.4167   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -3.8581      2.00000
      2      -1.1696      2.00000
      3       3.1511      2.00000
      4       3.9044      2.00000
      5      15.0356      0.00000
      6      16.1738      0.00000
      7      26.9125      0.00000
      8      27.0488      0.00000

 k-point    17 :      -0.2500   -0.4167    0.0833
  band No.  band energies     occupation 
      1      -5.7929      2.00000
      2       0.8893      2.00000
      3       3.0587      2.00000
      4       4.3316      2.00000
      5      16.4456      0.00000
      6      19.3691      0.00000
      7      23.6047      0.00000
      8      25.4740      0.00000

 k-point    18 :      -0.2500   -0.2500    0.0833
  band No.  band energies     occupation 
      1      -8.2597      2.00000
      2       3.7820      2.00000
      3       5.3919      2.00000
      4       5.3921      2.00000
      5      15.0724      0.00000
      6      19.6699      0.00000
      7      23.1163      0.00000
      8      23.1363      0.00000

 k-point    19 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -9.7967      2.00000
      2       3.5292      2.00000
      3       8.4399      2.00000
      4       8.4399      2.00000
      5      18.1421      0.00000
      6      18.1421      0.00000
      7      18.7454      0.00000
      8      25.3981      0.00000

 k-point    20 :       0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -8.2687      2.00000
      2       2.0783      2.00000
      3       4.5606      2.00000
      4       8.0039      2.00000
      5      18.9445      0.00000
      6      19.0418      0.00000
      7      21.0292      0.00000
      8      24.6195      0.00000

 k-point    21 :      -0.4167    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3922      2.00000
      2      -0.5868      2.00000
      3       2.1503      2.00000
      4       6.2664      2.00000
      5      17.4932      0.00000
      6      21.7150      0.00000
      7      23.8928      0.00000
      8      25.5358      0.00000

 k-point    22 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -5.3588      2.00000
      2      -0.7169      2.00000
      3       3.3533      2.00000
      4       5.1979      2.00000
      5      16.3637      0.00000
      6      21.8290      0.00000
      7      23.3141      0.00000
      8      24.0303      0.00000

 k-point    23 :       0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -7.2723      2.00000
      2       0.2956      2.00000
      3       5.9033      2.00000
      4       6.0478      2.00000
      5      16.9948      0.00000
      6      21.4306      0.00000
      7      21.7781      0.00000
      8      23.1099      0.00000

 k-point    24 :      -0.4167    0.4167    0.2500
  band No.  band energies     occupation 
      1      -4.9070      2.00000
      2      -0.3265      2.00000
      3       2.2538      2.00000
      4       4.4403      2.00000
      5      18.9645      0.00000
      6      20.2879      0.00000
      7      22.8832      0.00000
      8      25.4257      0.00000

 k-point    25 :      -0.2500    0.4167    0.2500
  band No.  band energies     occupation 
      1      -2.8912      2.00000
      2      -1.1240      2.00000
      3       1.2593      2.00000
      4       2.8812      2.00000
      5      18.9007      0.00000
      6      21.1038      0.00000
      7      23.0928      0.00000
      8      24.8086      0.00000

 k-point    26 :      -0.4167   -0.4167    0.2500
  band No.  band energies     occupation 
      1      -3.2978      2.00000
      2      -1.3726      2.00000
      3       1.0061      2.00000
      4       4.7536      2.00000
      5      15.9886      0.00000
      6      21.2268      0.00000
      7      24.7171      0.00000
      8      25.9554      0.00000

 k-point    27 :       0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -6.8187      2.00000
      2      -1.8875      2.00000
      3       7.4791      2.00000
      4       7.4791      2.00000
      5      18.7538      0.00000
      6      18.7538      0.00000
      7      19.6152      0.00000
      8      25.9359      0.00000

 k-point    28 :      -0.4167    0.4167    0.4167
  band No.  band energies     occupation 
      1      -5.1316      2.00000
      2      -2.6021      2.00000
      3       4.6538      2.00000
      4       6.5332      2.00000
      5      17.8551      0.00000
      6      20.6156      0.00000
      7      21.9514      0.00000
      8      25.9271      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
  9.914  13.281  -0.000  -0.000  -0.000   0.000   0.000   0.000
 13.281  17.792  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -3.506   0.000   0.000   6.763  -0.000  -0.000
 -0.000  -0.000   0.000  -3.506   0.000  -0.000   6.763  -0.000
 -0.000  -0.000   0.000   0.000  -3.506  -0.000  -0.000   6.763
  0.000   0.000   6.763  -0.000  -0.000 -15.944   0.000   0.000
  0.000   0.000  -0.000   6.763  -0.000   0.000 -15.944   0.000
  0.000   0.000  -0.000  -0.000   6.763   0.000   0.000 -15.944
 total augmentation occupancy for first ion, spin component:           1
  7.911  -3.522   0.000   0.000   0.000   0.000   0.000   0.000
 -3.522   1.642   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.621   0.000   0.000   0.142   0.000   0.000
  0.000   0.000   0.000   1.621   0.000   0.000   0.142   0.000
  0.000   0.000   0.000  -0.000   1.621  -0.000  -0.000   0.142
  0.000   0.000   0.142   0.000   0.000   0.014   0.000   0.000
  0.000   0.000   0.000   0.142  -0.000   0.000   0.014  -0.000
  0.000   0.000  -0.000   0.000   0.142   0.000  -0.000   0.014


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.829   1.793   0.000   2.622
  2        0.829   1.793   0.000   2.622
------------------------------------------------
tot        1.658   3.587   0.000   5.245
 
    CHARGE:  cpu time    0.0040: real time    0.0043
    FORLOC:  cpu time    0.0010: real time    0.0003
    FORNL :  cpu time    0.0020: real time    0.0021
    STRESS:  cpu time    0.0060: real time    0.0067
    FORCOR:  cpu time    0.0010: real time    0.0006
    FORHAR:  cpu time    0.0000: real time    0.0004
    MIXING:  cpu time    0.0010: real time    0.0002
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    27.93469    27.93469    27.93469
  Ewald    -117.31802  -117.31802  -117.31802     0.00000     0.00000    -0.00000
  Hartree     8.56995     8.56995     8.56995     0.00000     0.00000     0.00000
  E(xc)     -30.28167   -30.28167   -30.28167     0.00000     0.00000     0.00000
  Local     -12.38322   -12.38322   -12.38322     0.00002     0.00002     0.00002
  n-local    -4.93670    -3.83717    -5.37242    -0.06155     0.08458    -0.00847
  augment    -0.25655    -0.25655    -0.25655    -0.00002    -0.00002    -0.00002
  Kinetic   131.32307   123.90805   130.11754     0.98827    -1.20402     0.09426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00070    -0.00070    -0.00070     0.00000     0.00000     0.00000
  in kB      -0.10207    -0.10207    -0.10207     0.00000     0.00000     0.00000
  external pressure =       -0.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :       10.96
      direct lattice vectors                 reciprocal lattice vectors
    -0.000000000  1.763156895  1.763156895    -0.283582250  0.283582250  0.283582250
     1.763156895  0.000000000  1.763156895     0.283582250 -0.283582250  0.283582250
     1.763156895  1.763156895  0.000000000     0.283582250  0.283582250 -0.283582250

  length of vectors
     2.493480393  2.493480393  2.493480393     0.491178866  0.491178866  0.491178866


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.578E-06 -.578E-06 -.129E-06   -.728E-15 0.433E-14 -.401E-14   -.694E-16 -.694E-16 -.685E-16   -.795E-08 -.795E-08 -.795E-08
   0.578E-06 0.578E-06 0.129E-06   0.392E-15 -.418E-14 0.538E-14   0.659E-16 0.694E-16 0.716E-16   0.795E-08 0.795E-08 0.795E-08
 -----------------------------------------------------------------------------------------------
   -.607E-15 0.157E-13 0.654E-13   -.336E-15 0.154E-15 0.138E-14   -.347E-17 0.000E+00 0.304E-17   0.111E-13 0.161E-13 -.139E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      0.88158      0.88158      0.88158         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  =       -20.25749089 eV

  energy  without entropy=      -20.25749089  energy(sigma->0) =      -20.25749089
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.1727026E-03-0.173E-03
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.3710088E+00 0.371E+00


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


    POTLOK:  cpu time    0.0010: real time    0.0017


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    0.1650: real time    0.2021
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.829   1.793   0.000   2.622
  2        0.829   1.793   0.000   2.622
------------------------------------------------
tot        1.658   3.587   0.000   5.245
 

 total amount of memory used by VASP on root node    30311. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :         43. kBytes
   fftplans  :         85. kBytes
   grid      :        123. kBytes
   one-center:          3. kBytes
   wavefun   :         57. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.805
                            User time (sec):        1.573
                          System time (sec):        0.232
                         Elapsed time (sec):        3.279
  
                   Maximum memory used (kb):      145044.
                   Average memory used (kb):           0.
  
                          Minor page faults:        27023
                          Major page faults:            0
                 Voluntary context switches:         2452
