 vasp.5.4.1 24Jun15 (build Feb 01 2016 23:38:11) complex                        
  
 executed on           IFC91_impi date 2016.03.21  10:59:30
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   4 cores,    4 groups


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


 INCAR:
 POTCAR:   PAW_PBE Si 05Jan2001                   
 POTCAR:   PAW_PBE Si 05Jan2001                   
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    -.007                                                            
   RMAX   =    2.944    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   QCUT   =   -4.246; QGAM   =    8.493    optimization parameters              
                                                                                
   Description                                                                  
     l     E      TYP  RCUT    TYP  RCUT                                        
     0   .000     23  1.900                                                     
     0   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     1   .000     23  1.900                                                     
     2   .000      7  1.900                                                     
  local pseudopotential read in
  partial core-charges 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'small supercell' and for smaller cells      |
|      it is recommended  to use the reciprocal-space projection scheme!      |
|      The real space optimization is not  efficient for small cells and it   |
|      is also less accurate ...                                              |
|      Therefore set LREAL=.FALSE. in the  INCAR file                         |
|                                                                             |
 ----------------------------------------------------------------------------- 

 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 11.51, 23.22] = [ 37.09,150.92] Ry 
 Optimized for a Real-space Cutoff    1.21 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    11.508     8.708    0.18E-04    0.44E-05    0.47E-08
   0      8    11.508   106.241    0.70E-04    0.15E-03    0.51E-07
   1      8    11.508     5.901    0.63E-05    0.23E-04    0.21E-07
   1      8    11.508    73.241    0.15E-03    0.36E-04    0.79E-07
 PAW_PBE Si 05Jan2001                   :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
 
 
 POSCAR: Si2                                     
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.35   2 2.35   2 2.35   2 2.35
   2  0.750  0.500  0.750-   1 2.35   1 2.35   1 2.35   1 2.35
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.4308612897
  
  Lattice vectors:
  
 A1 = (   1.9200990000,   3.3257100000,   0.0000000000)
 A2 = (   0.0000000000,   2.2171380000,  -3.1355090000)
 A3 = (  -1.9200990000,   3.3257100000,   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 structural, dynamic, and magnetic symmetry:
=====================================================================
 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 magnetic configuration has the point symmetry T_d .
 The point group associated with its full space group is O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 24 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: pymatgen generated KPOINTS with grid den

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    -0.000001    -0.942809     0.333334     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.000001     0.942809    -0.333334     0.000000     0.000000     0.000000
    4    -1.000000    90.000000    -0.707107    -0.408248     0.577350     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.500000     0.866025    -0.000001     0.000000     0.000000     0.000000
    6    -1.000000    90.000000    -0.000000     0.816497     0.577350     0.000000     0.000000     0.000000
    7     1.000000   180.000000     0.707107     0.408248    -0.577350     0.000000     0.000000     0.000000
    8     1.000000   120.000000     0.816497     0.471405     0.333333     0.000000     0.000000     0.000000
    9     1.000000   120.000000     0.000001     0.000000     1.000000     0.000000     0.000000     0.000000
   10    -1.000000    90.000000     0.707107     0.408248    -0.577350     0.000000     0.000000     0.000000
   11    -1.000000    90.000000     0.707107    -0.408248     0.577350     0.000000     0.000000     0.000000
   12    -1.000000   180.000000     0.000000    -0.577350     0.816497     0.000000     0.000000     0.000000
   13     1.000000   120.000000     0.000001    -0.000000    -1.000000     0.000000     0.000000     0.000000
   14     1.000000   120.000000     0.816497    -0.471405    -0.333333     0.000000     0.000000     0.000000
   15     1.000000   180.000000     0.707107    -0.408248     0.577350     0.000000     0.000000     0.000000
   16    -1.000000    90.000000    -0.000000    -0.816497    -0.577350     0.000000     0.000000     0.000000
   17    -1.000000   180.000000    -0.500000     0.866025    -0.000001     0.000000     0.000000     0.000000
   18    -1.000000    90.000000    -0.707107     0.408248    -0.577350     0.000000     0.000000     0.000000
   19     1.000000   120.000000    -0.816497    -0.471404    -0.333334     0.000000     0.000000     0.000000
   20     1.000000   180.000000     0.000000    -0.816497    -0.577350     0.000000     0.000000     0.000000
   21     1.000000   120.000000    -0.816497     0.471404     0.333334     0.000000     0.000000     0.000000
   22    -1.000000   179.999999    -0.500000     0.288675     0.816496     0.000000     0.000000     0.000000
   23    -1.000000   179.999999     0.500000     0.288675     0.816496     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   25    -1.000000     0.000000     1.000000     0.000000     0.000000    -0.250000     0.500000    -0.250000
   26    -1.000000   120.000000    -0.000001    -0.942809     0.333334    -0.250000     0.500000    -0.250000
   27    -1.000000   120.000000    -0.000001     0.942809    -0.333334    -0.250000     0.500000    -0.250000
   28     1.000000    90.000000    -0.707107    -0.408248     0.577350    -0.250000     0.500000    -0.250000
   29     1.000000   180.000000     0.500000     0.866025    -0.000001    -0.250000     0.500000    -0.250000
   30     1.000000    90.000000    -0.000000     0.816497     0.577350    -0.250000     0.500000    -0.250000
   31    -1.000000   180.000000     0.707107     0.408248    -0.577350    -0.250000     0.500000    -0.250000
   32    -1.000000   120.000000     0.816497     0.471405     0.333333    -0.250000     0.500000    -0.250000
   33    -1.000000   120.000000     0.000001     0.000000     1.000000    -0.250000     0.500000    -0.250000
   34     1.000000    90.000000     0.707107     0.408248    -0.577350    -0.250000     0.500000    -0.250000
   35     1.000000    90.000000     0.707107    -0.408248     0.577350    -0.250000     0.500000    -0.250000
   36     1.000000   180.000000     0.000000    -0.577350     0.816497    -0.250000     0.500000    -0.250000
   37    -1.000000   120.000000     0.000001    -0.000000    -1.000000    -0.250000     0.500000    -0.250000
   38    -1.000000   120.000000     0.816497    -0.471405    -0.333333    -0.250000     0.500000    -0.250000
   39    -1.000000   180.000000     0.707107    -0.408248     0.577350    -0.250000     0.500000    -0.250000
   40     1.000000    90.000000    -0.000000    -0.816497    -0.577350    -0.250000     0.500000    -0.250000
   41     1.000000   180.000000    -0.500000     0.866025    -0.000001    -0.250000     0.500000    -0.250000
   42     1.000000    90.000000    -0.707107     0.408248    -0.577350    -0.250000     0.500000    -0.250000
   43    -1.000000   120.000000    -0.816497    -0.471404    -0.333334    -0.250000     0.500000    -0.250000
   44    -1.000000   180.000000     0.000000    -0.816497    -0.577350    -0.250000     0.500000    -0.250000
   45    -1.000000   120.000000    -0.816497     0.471404     0.333334    -0.250000     0.500000    -0.250000
   46     1.000000   179.999999    -0.500000     0.288675     0.816496    -0.250000     0.500000    -0.250000
   47     1.000000   179.999999     0.500000     0.288675     0.816496    -0.250000     0.500000    -0.250000
   48     1.000000   180.000000     1.000000     0.000000     0.000000    -0.250000     0.500000    -0.250000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     29 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000 -0.000000      8.000000
  0.250000  0.000000 -0.000000      8.000000
  0.375000  0.000000  0.000000      8.000000
  0.500000  0.000000 -0.000000      4.000000
  0.000000  0.125000  0.000000      6.000000
  0.250000  0.125000  0.000000     12.000000
  0.375000  0.125000  0.000000     24.000000
  0.500000  0.125000 -0.000000     24.000000
 -0.375000  0.125000 -0.000000     24.000000
 -0.250000  0.125000  0.000000     24.000000
 -0.125000  0.125000 -0.000000     24.000000
  0.000000  0.250000  0.000000      6.000000
  0.500000  0.250000  0.000000     12.000000
 -0.375000  0.250000  0.000000     24.000000
 -0.250000  0.250000 -0.000000     24.000000
 -0.125000  0.250000  0.000000     24.000000
  0.000000  0.375000 -0.000000      6.000000
 -0.250000  0.375000  0.000000     12.000000
 -0.125000  0.375000  0.000000     24.000000
  0.000000  0.500000  0.000000      3.000000
  0.375000  0.125000  0.125000     24.000000
  0.500000  0.125000  0.125000     48.000000
 -0.375000  0.125000  0.125000     24.000000
 -0.375000  0.250000  0.125000     24.000000
 -0.250000  0.250000  0.125000     48.000000
 -0.125000  0.250000  0.125000     24.000000
 -0.125000  0.375000  0.125000     12.000000
 -0.250000  0.250000  0.250000      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.032550 -0.018793 -0.013289      8.000000
  0.065101 -0.037586 -0.026577      8.000000
  0.097651 -0.056379 -0.039866      8.000000
  0.130202 -0.075172 -0.053155      4.000000
  0.000000  0.037586  0.026577      6.000000
  0.065101  0.000000  0.000000     12.000000
  0.097651 -0.018793 -0.013289     24.000000
  0.130202 -0.037586 -0.026577     24.000000
 -0.097651  0.093965  0.066443     24.000000
 -0.065101  0.075172  0.053155     24.000000
 -0.032550  0.056379  0.039866     24.000000
  0.000000  0.075172  0.053155      6.000000
  0.130202  0.000000  0.000000     12.000000
 -0.097651  0.131551  0.093020     24.000000
 -0.065101  0.112758  0.079732     24.000000
 -0.032550  0.093965  0.066443     24.000000
  0.000000  0.112758  0.079732      6.000000
 -0.065101  0.150344  0.106309     12.000000
 -0.032550  0.131551  0.093020     24.000000
  0.000000  0.150344  0.106309      3.000000
  0.097651 -0.018793  0.026577     24.000000
  0.130202 -0.037586  0.013289     48.000000
 -0.097651  0.093965  0.106309     24.000000
 -0.097651  0.131551  0.132886     24.000000
 -0.065101  0.112758  0.119598     48.000000
 -0.032550  0.093965  0.106309     24.000000
 -0.032550  0.131551  0.132886     12.000000
 -0.065101  0.112758  0.159464      6.000000
 
 TETIRR: Found    336 inequivalent tetrahedra from     3072


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




 Dimension of arrays:
   k-points           NKPTS =     29   k-points in BZ     NKDIM =     29   number of bands    NBANDS=     12
   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 =  27000
   max r-space proj   IRMAX =   5063   max aug-charges    IRDMAX=  22740
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               2
 NGX,Y,Z   is equivalent  to a cutoff of  12.99, 12.99, 12.99 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.97, 25.97, 25.97 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    29 NGY =   29 NGZ =   29
 SYSTEM =  unknown system                          
 POSCAR =  Si2                                     

 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 =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.   7.14  7.14  7.14*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00025
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =     99    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     99    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.337E-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 =  28.09
  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 =    -5;   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 =  0.21E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.02       135.12
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957024  1.808513 12.461506  0.915895
  Thomas-Fermi vector in A             =   2.086005
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      T    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   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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

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



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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 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            8
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      520.00
  volume of cell :       40.04
      direct lattice vectors                 reciprocal lattice vectors
     3.840198000  0.000000000  0.000000000     0.260403240 -0.150343836 -0.106309066
     1.920099000  3.325710000  0.000000000     0.000000000  0.300687673  0.212618132
     0.000000000 -2.217138000  3.135509000     0.000000000  0.000000000  0.318927485

  length of vectors
     3.840198000  3.840198846  3.840197599     0.318927474  0.368265592  0.318927485


 
 k-points in units of 2pi/SCALE and weight: pymatgen generated KPOINTS with grid den
   0.00000000  0.00000000  0.00000000       0.002
   0.03255040 -0.01879298 -0.01328863       0.016
   0.06510081 -0.03758596 -0.02657727       0.016
   0.09765121 -0.05637894 -0.03986590       0.016
   0.13020162 -0.07517192 -0.05315453       0.008
   0.00000000  0.03758596  0.02657727       0.012
   0.06510081  0.00000000  0.00000000       0.023
   0.09765121 -0.01879298 -0.01328863       0.047
   0.13020162 -0.03758596 -0.02657727       0.047
  -0.09765121  0.09396490  0.06644317       0.047
  -0.06510081  0.07517192  0.05315453       0.047
  -0.03255040  0.05637894  0.03986590       0.047
   0.00000000  0.07517192  0.05315453       0.012
   0.13020162  0.00000000  0.00000000       0.023
  -0.09765121  0.13155086  0.09302043       0.047
  -0.06510081  0.11275788  0.07973180       0.047
  -0.03255040  0.09396490  0.06644317       0.047
   0.00000000  0.11275788  0.07973180       0.012
  -0.06510081  0.15034384  0.10630907       0.023
  -0.03255040  0.13155086  0.09302043       0.047
   0.00000000  0.15034384  0.10630907       0.006
   0.09765121 -0.01879298  0.02657730       0.047
   0.13020162 -0.03758596  0.01328867       0.094
  -0.09765121  0.09396490  0.10630910       0.047
  -0.09765121  0.13155086  0.13288637       0.047
  -0.06510081  0.11275788  0.11959774       0.094
  -0.03255040  0.09396490  0.10630910       0.047
  -0.03255040  0.13155086  0.13288637       0.023
  -0.06510081  0.11275788  0.15946367       0.012
 
 k-points in reciprocal lattice and weights: pymatgen generated KPOINTS with grid den
   0.00000000  0.00000000  0.00000000       0.002
   0.12500000  0.00000000 -0.00000000       0.016
   0.25000000  0.00000000 -0.00000000       0.016
   0.37500000  0.00000000  0.00000000       0.016
   0.50000000  0.00000000 -0.00000000       0.008
   0.00000000  0.12500000  0.00000000       0.012
   0.25000000  0.12500000  0.00000000       0.023
   0.37500000  0.12500000  0.00000000       0.047
   0.50000000  0.12500000 -0.00000000       0.047
  -0.37500000  0.12500000 -0.00000000       0.047
  -0.25000000  0.12500000  0.00000000       0.047
  -0.12500000  0.12500000 -0.00000000       0.047
   0.00000000  0.25000000  0.00000000       0.012
   0.50000000  0.25000000  0.00000000       0.023
  -0.37500000  0.25000000  0.00000000       0.047
  -0.25000000  0.25000000 -0.00000000       0.047
  -0.12500000  0.25000000  0.00000000       0.047
   0.00000000  0.37500000 -0.00000000       0.012
  -0.25000000  0.37500000  0.00000000       0.023
  -0.12500000  0.37500000  0.00000000       0.047
   0.00000000  0.50000000  0.00000000       0.006
   0.37500000  0.12500000  0.12500000       0.047
   0.50000000  0.12500000  0.12500000       0.094
  -0.37500000  0.12500000  0.12500000       0.047
  -0.37500000  0.25000000  0.12500000       0.047
  -0.25000000  0.25000000  0.12500000       0.094
  -0.12500000  0.25000000  0.12500000       0.047
  -0.12500000  0.37500000  0.12500000       0.023
  -0.25000000  0.25000000  0.25000000       0.012
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.75000000  0.50000000  0.75000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   3.84019800  0.00000150  2.35163175
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1067
 k-point  2 :   0.1250 0.0000-0.0000  plane waves:    1064
 k-point  3 :   0.2500 0.0000-0.0000  plane waves:    1077
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:    1083
 k-point  5 :   0.5000 0.0000-0.0000  plane waves:    1068
 k-point  6 :   0.0000 0.1250 0.0000  plane waves:    1062
 k-point  7 :   0.2500 0.1250 0.0000  plane waves:    1055
 k-point  8 :   0.3750 0.1250 0.0000  plane waves:    1076
 k-point  9 :   0.5000 0.1250-0.0000  plane waves:    1080
 k-point 10 :  -0.3750 0.1250-0.0000  plane waves:    1086
 k-point 11 :  -0.2500 0.1250 0.0000  plane waves:    1076
 k-point 12 :  -0.1250 0.1250-0.0000  plane waves:    1069
 k-point 13 :   0.0000 0.2500 0.0000  plane waves:    1062
 k-point 14 :   0.5000 0.2500 0.0000  plane waves:    1081
 k-point 15 :  -0.3750 0.2500 0.0000  plane waves:    1081
 k-point 16 :  -0.2500 0.2500-0.0000  plane waves:    1082
 k-point 17 :  -0.1250 0.2500 0.0000  plane waves:    1067
 k-point 18 :   0.0000 0.3750-0.0000  plane waves:    1074
 k-point 19 :  -0.2500 0.3750 0.0000  plane waves:    1069
 k-point 20 :  -0.1250 0.3750 0.0000  plane waves:    1080
 k-point 21 :   0.0000 0.5000 0.0000  plane waves:    1090
 k-point 22 :   0.3750 0.1250 0.1250  plane waves:    1075
 k-point 23 :   0.5000 0.1250 0.1250  plane waves:    1075
 k-point 24 :  -0.3750 0.1250 0.1250  plane waves:    1086
 k-point 25 :  -0.3750 0.2500 0.1250  plane waves:    1088
 k-point 26 :  -0.2500 0.2500 0.1250  plane waves:    1085
 k-point 27 :  -0.1250 0.2500 0.1250  plane waves:    1077
 k-point 28 :  -0.1250 0.3750 0.1250  plane waves:    1082
 k-point 29 :  -0.2500 0.2500 0.2500  plane waves:    1084

 maximum and minimum number of plane-waves per node :       281      259

 maximum number of plane-waves:      1090
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7

 NGX is ok and might be reduce to  30
 NGY is ok and might be reduce to  30
 NGZ is ok and might be reduce to  30

 real space projection operators:
  total allocation   :        610.69 KBytes
  max/ min on nodes  :        170.44        135.12


 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    33533. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        379. kBytes
   fftplans  :        700. kBytes
   grid      :       1647. kBytes
   one-center:          6. kBytes
   wavefun   :        801. kBytes
 
     INWAV:  cpu time    0.0010: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization       1.2000000
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1379
 Maximum index for augmentation-charges         1619 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.518
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0073


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


    POTLOK:  cpu time    0.0270: real time    0.0425
    SETDIJ:  cpu time    0.0070: real time    0.0119
     EDDAV:  cpu time    0.3020: real time    0.3238
 BZINTS: Fermi energy:  8.847014;  8.000000 electrons
         Band energy:  19.911317;  BLOECHL correction: -0.069453
       DOS:  cpu time    0.0160: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time    0.3539: real time    0.3984

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.6538306E+01  (-0.2963482E+03)
 number of electron       8.0000000 magnetization       1.2000000
 augmentation part        8.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -11.00822102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.52396975
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        19.91131654
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         6.53830613 eV

  energy without entropy =        6.53830613  energy(sigma->0) =        6.53830613


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




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


     EDDAV:  cpu time    0.3429: real time    0.3435
 BZINTS: Fermi energy:  5.955847;  8.000000 electrons
         Band energy:   3.074109;  BLOECHL correction: -0.000047
       DOS:  cpu time    0.0130: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time    0.3589: real time    0.3603

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1683721E+02  (-0.1628310E+02)
 number of electron       8.0000000 magnetization       1.2000000
 augmentation part        8.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -11.00822102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.52396975
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         3.07410899
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.29890142 eV

  energy without entropy =      -10.29890142  energy(sigma->0) =      -10.29890142


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




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


     EDDAV:  cpu time    0.3459: real time    0.3461
 BZINTS: Fermi energy:  5.618907;  8.000000 electrons
         Band energy:   2.541244;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.3519: real time    0.3516

 eigenvalue-minimisations  :  1828
 total energy-change (2. order) :-0.5328650E+00  (-0.5318916E+00)
 number of electron       8.0000000 magnetization       1.2000000
 augmentation part        8.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -11.00822102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.52396975
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         2.54124395
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83176646 eV

  energy without entropy =      -10.83176646  energy(sigma->0) =      -10.83176646


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




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


     EDDAV:  cpu time    0.3140: real time    0.3152
 BZINTS: Fermi energy:  5.659319;  8.000000 electrons
         Band energy:   2.537448;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.3190: real time    0.3206

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) :-0.3796396E-02  (-0.3796057E-02)
 number of electron       8.0000000 magnetization       1.2000000
 augmentation part        8.0000000 magnetization       1.2000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -11.00822102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.52396975
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         2.53744755
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83556285 eV

  energy without entropy =      -10.83556285  energy(sigma->0) =      -10.83556285


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




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


     EDDAV:  cpu time    0.3449: real time    0.3464
 BZINTS: Fermi energy:  5.635214;  8.000000 electrons
         Band energy:   2.537409;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0048
    CHARGE:  cpu time    0.0210: real time    0.0268
    MIXING:  cpu time    0.0020: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    0.3729: real time    0.3868

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3883059E-04  (-0.3883016E-04)
 number of electron       8.0000000 magnetization      -0.3371895
 augmentation part       -0.4710668 magnetization      -0.3337691

 Broyden mixing:
  rms(total) = 0.37338E+00    rms(broyden)= 0.37338E+00
  rms(prec ) = 0.90202E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -11.00822102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.52396975
  PAW double counting   =        65.91709927      -30.72587073
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         2.53740872
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83560168 eV

  energy without entropy =      -10.83560168  energy(sigma->0) =      -10.83560168


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




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


    POTLOK:  cpu time    0.0190: real time    0.0202
    SETDIJ:  cpu time    0.0060: real time    0.0050
    EDDIAG:  cpu time    0.0440: real time    0.0482
  RMM-DIIS:  cpu time    0.1680: real time    0.1685
    ORTHCH:  cpu time    0.0030: real time    0.0044
 BZINTS: Fermi energy:  5.664586;  8.000000 electrons
         Band energy:   3.940724;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0060: real time    0.0054
    CHARGE:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    0.2630: real time    0.2685

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.4972148E-01  (-0.5687851E-02)
 number of electron       8.0000000 magnetization       0.4334161
 augmentation part       -0.4645656 magnetization       0.4332726

 Broyden mixing:
  rms(total) = 0.19002E+00    rms(broyden)= 0.19002E+00
  rms(prec ) = 0.51872E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8556
  0.8556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -12.51123525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.36013696
  PAW double counting   =        69.94271938      -34.86534629
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         3.94072414
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88532316 eV

  energy without entropy =      -10.88532316  energy(sigma->0) =      -10.88532316


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




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


    POTLOK:  cpu time    0.0200: real time    0.0202
    SETDIJ:  cpu time    0.0050: real time    0.0049
    EDDIAG:  cpu time    0.0420: real time    0.0425
  RMM-DIIS:  cpu time    0.1560: real time    0.1567
    ORTHCH:  cpu time    0.0040: real time    0.0044
 BZINTS: Fermi energy:  5.886311;  8.000000 electrons
         Band energy:   5.558364;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0049
    CHARGE:  cpu time    0.0140: real time    0.0141
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2470: real time    0.2488

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.6100277E-01  (-0.5483530E-02)
 number of electron       8.0000000 magnetization       0.0097053
 augmentation part       -0.4594512 magnetization       0.0103924

 Broyden mixing:
  rms(total) = 0.10268E+00    rms(broyden)= 0.10268E+00
  rms(prec ) = 0.16717E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5047
  0.7636  2.2457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -14.25839048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.07079596
  PAW double counting   =        73.80945821      -38.83090795
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.55836396
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.82432039 eV

  energy without entropy =      -10.82432039  energy(sigma->0) =      -10.82432039


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




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


    POTLOK:  cpu time    0.0200: real time    0.0202
    SETDIJ:  cpu time    0.0050: real time    0.0049
    EDDIAG:  cpu time    0.0420: real time    0.0425
  RMM-DIIS:  cpu time    0.1560: real time    0.1558
    ORTHCH:  cpu time    0.0040: real time    0.0044
 BZINTS: Fermi energy:  5.856367;  8.000000 electrons
         Band energy:   6.134251;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0045
    CHARGE:  cpu time    0.0140: real time    0.0141
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2460: real time    0.2476

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) :-0.1798758E-01  (-0.1150728E-02)
 number of electron       8.0000000 magnetization      -0.0093818
 augmentation part       -0.4579290 magnetization      -0.0092956

 Broyden mixing:
  rms(total) = 0.17538E-01    rms(broyden)= 0.17538E-01
  rms(prec ) = 0.31663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2909
  2.4321  0.7863  0.6544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -14.91453140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97465411
  PAW double counting   =        74.93001551      -39.98534047
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         6.13425069
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84230797 eV

  energy without entropy =      -10.84230797  energy(sigma->0) =      -10.84230797


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




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


    POTLOK:  cpu time    0.0200: real time    0.0202
    SETDIJ:  cpu time    0.0060: real time    0.0049
    EDDIAG:  cpu time    0.0410: real time    0.0424
  RMM-DIIS:  cpu time    0.1550: real time    0.1545
    ORTHCH:  cpu time    0.0040: real time    0.0044
 BZINTS: Fermi energy:  5.850184;  8.000000 electrons
         Band energy:   6.124292;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0045
    CHARGE:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2450: real time    0.2460

 eigenvalue-minimisations  :  1348
 total energy-change (2. order) : 0.4170846E-03  (-0.4377152E-04)
 number of electron       8.0000000 magnetization      -0.0002052
 augmentation part       -0.4582334 magnetization      -0.0001043

 Broyden mixing:
  rms(total) = 0.97352E-02    rms(broyden)= 0.97352E-02
  rms(prec ) = 0.19022E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4855
  0.7790  0.6416  2.4632  2.0581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -14.91534181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.97078696
  PAW double counting   =        74.67624141      -39.72424729
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         6.12429193
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84189089 eV

  energy without entropy =      -10.84189089  energy(sigma->0) =      -10.84189089


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




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


    POTLOK:  cpu time    0.0200: real time    0.0201
    SETDIJ:  cpu time    0.0050: real time    0.0049
    EDDIAG:  cpu time    0.0420: real time    0.0424
  RMM-DIIS:  cpu time    0.1530: real time    0.1537
    ORTHCH:  cpu time    0.0040: real time    0.0044
 BZINTS: Fermi energy:  5.852000;  8.000000 electrons
         Band energy:   6.107884;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.2300: real time    0.2305

 eigenvalue-minimisations  :  1349
 total energy-change (2. order) : 0.5500893E-04  (-0.4165363E-04)
 number of electron       8.0000000 magnetization      -0.0002052
 augmentation part       -0.4582334 magnetization      -0.0001043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.36254244
  Ewald energy   TEWEN  =      -228.52729335
  -Hartree energ DENC   =       -14.91616781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -17.96520412
  PAW double counting   =        74.28320799      -39.31950811
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         6.10788435
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84183588 eV

  energy without entropy =      -10.84183588  energy(sigma->0) =      -10.84183588


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.2537       2 -83.2537
 
 
 
 E-fermi :   5.8520     XC(G=0):  -9.4111     alpha+bet :-11.9788


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1342      1.00000
      2       5.8210      1.00000
      3       5.8210      1.00000
      4       5.8210      1.00000
      5       8.3915      0.00000
      6       8.3915      0.00000
      7       8.3915      0.00000
      8       9.1947      0.00000
      9      13.5460      0.00000
     10      13.5460      0.00000
     11      13.7755      0.00000
     12      17.0788      0.00000

 k-point     2 :       0.1250    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.9301      1.00000
      2       4.2253      1.00000
      3       5.5331      1.00000
      4       5.5331      1.00000
      5       8.3290      0.00000
      6       8.8150      0.00000
      7       8.8150      0.00000
      8      10.5381      0.00000
      9      13.0646      0.00000
     10      13.0646      0.00000
     11      14.5631      0.00000
     12      16.5171      0.00000

 k-point     3 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.3346      1.00000
      2       1.8987      1.00000
      3       5.0635      1.00000
      4       5.0635      1.00000
      5       7.8548      0.00000
      6       9.3327      0.00000
      7       9.3327      0.00000
      8      12.7441      0.00000
      9      13.0212      0.00000
     10      13.0212      0.00000
     11      14.8165      0.00000
     12      17.6634      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4410      1.00000
      2      -0.1204      1.00000
      3       4.7371      1.00000
      4       4.7371      1.00000
      5       7.4909      0.00000
      6       9.2777      0.00000
      7       9.2777      0.00000
      8      13.7052      0.00000
      9      14.4071      0.00000
     10      14.4071      0.00000
     11      15.5113      0.00000
     12      19.5844      0.00000

 k-point     5 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -3.8034      1.00000
      2      -1.1423      1.00000
      3       4.6254      1.00000
      4       4.6254      1.00000
      5       7.3628      0.00000
      6       9.1666      0.00000
      7       9.1666      0.00000
      8      13.5497      0.00000
      9      16.3738      0.00000
     10      16.3738      0.00000
     11      17.1683      0.00000
     12      17.1733      0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8613      1.00000
      2       4.4894      1.00000
      3       5.0167      1.00000
      4       5.0167      1.00000
      5       7.8387      0.00000
      6       9.5295      0.00000
      7       9.5295      0.00000
      8      10.2254      0.00000
      9      12.3330      0.00000
     10      13.8486      0.00000
     11      14.8635      0.00000
     12      17.5515      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5939      1.00000
      2       3.1409      1.00000
      3       4.1965      1.00000
      4       5.5292      1.00000
      5       8.8708      0.00000
      6       8.9521      0.00000
      7       9.1824      0.00000
      8      11.3757      0.00000
      9      12.1682      0.00000
     10      13.8580      0.00000
     11      15.5816      0.00000
     12      17.0064      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8841      1.00000
      2       1.2005      1.00000
      3       3.5149      1.00000
      4       5.0493      1.00000
      5       8.5456      0.00000
      6       9.5047      0.00000
      7       9.6800      0.00000
      8      12.1235      0.00000
      9      12.2983      0.00000
     10      15.6682      0.00000
     11      15.9015      0.00000
     12      18.2577      0.00000

 k-point     9 :       0.5000    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -3.9612      1.00000
      2      -0.5507      1.00000
      3       3.3641      1.00000
      4       4.5587      1.00000
      5       8.1863      0.00000
      6       9.4476      0.00000
      7       9.6951      0.00000
      8      13.7404      0.00000
      9      13.9209      0.00000
     10      15.0346      0.00000
     11      17.0132      0.00000
     12      18.2731      0.00000

 k-point    10 :      -0.3750    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -3.7167      1.00000
      2      -0.9211      1.00000
      3       3.5456      1.00000
      4       4.2626      1.00000
      5       8.0194      0.00000
      6       9.3398      0.00000
      7       9.9266      0.00000
      8      13.1942      0.00000
      9      14.8187      0.00000
     10      16.3070      0.00000
     11      17.3669      0.00000
     12      17.4785      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5779      1.00000
      2       0.5416      1.00000
      3       3.9908      1.00000
      4       4.2382      1.00000
      5       8.0724      0.00000
      6       9.4680      0.00000
      7      10.2900      0.00000
      8      11.2914      0.00000
      9      15.1456      0.00000
     10      15.1774      0.00000
     11      15.7781      0.00000
     12      19.2561      0.00000

 k-point    12 :      -0.1250    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -5.3926      1.00000
      2       2.6010      1.00000
      3       4.5059      1.00000
      4       4.5816      1.00000
      5       7.9736      0.00000
      6       9.5355      0.00000
      7      10.2933      0.00000
      8      10.5749      0.00000
      9      13.3312      0.00000
     10      14.0150      0.00000
     11      15.8494      0.00000
     12      17.4147      0.00000

 k-point    13 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0523      1.00000
      2       2.3077      1.00000
      3       3.9355      1.00000
      4       3.9355      1.00000
      5       6.9559      0.00000
      6       8.9584      0.00000
      7      11.5814      0.00000
      8      11.5814      0.00000
      9      13.8906      0.00000
     10      14.7546      0.00000
     11      17.2558      0.00000
     12      18.8424      0.00000

 k-point    14 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0907      1.00000
      2       0.3457      1.00000
      3       2.0744      1.00000
      4       4.4966      1.00000
      5       8.2761      0.00000
      6      10.6172      0.00000
      7      10.9526      0.00000
      8      11.9739      0.00000
      9      12.2704      0.00000
     10      15.4623      0.00000
     11      18.4426      0.00000
     12      19.0229      0.00000

 k-point    15 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2125      1.00000
      2      -0.8146      1.00000
      3       1.8343      1.00000
      4       3.9389      1.00000
      5       7.6699      0.00000
      6      11.2861      0.00000
      7      11.3063      0.00000
      8      12.7847      0.00000
      9      13.8060      0.00000
     10      13.8437      0.00000
     11      18.4001      0.00000
     12      20.6771      0.00000

 k-point    16 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -3.4166      1.00000
      2      -0.5563      1.00000
      3       2.2926      1.00000
      4       3.6209      1.00000
      5       7.3452      0.00000
      6      10.2710      0.00000
      7      11.5705      0.00000
      8      11.7443      0.00000
      9      16.0363      0.00000
     10      16.3621      0.00000
     11      17.9846      0.00000
     12      18.5643      0.00000

 k-point    17 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3424      1.00000
      2       0.8849      1.00000
      3       3.1556      1.00000
      4       3.6178      1.00000
      5       7.1760      0.00000
      6       8.7193      0.00000
      7      11.8222      0.00000
      8      12.0933      0.00000
      9      15.8044      0.00000
     10      16.0100      0.00000
     11      17.4876      0.00000
     12      19.0367      0.00000

 k-point    18 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7400      1.00000
      2       0.0805      1.00000
      3       3.2199      1.00000
      4       3.2199      1.00000
      5       6.4402      0.00000
      6       7.3646      0.00000
      7      13.8650      0.00000
      8      13.8650      0.00000
      9      16.2586      0.00000
     10      16.5525      0.00000
     11      18.8398      0.00000
     12      18.8414      0.00000

 k-point    19 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4044      1.00000
      2      -1.4005      1.00000
      3       1.5258      1.00000
      4       3.4011      1.00000
      5       7.0290      0.00000
      6       9.9517      0.00000
      7      13.2966      0.00000
      8      13.8342      0.00000
      9      14.0635      0.00000
     10      14.3310      0.00000
     11      20.5754      0.00000
     12      20.7163      0.00000

 k-point    20 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.8429      1.00000
      2      -1.0041      1.00000
      3       2.3914      1.00000
      4       3.1438      1.00000
      5       6.7194      0.00000
      6       7.7917      0.00000
      7      14.0910      0.00000
      8      14.1789      0.00000
      9      16.5876      0.00000
     10      16.6311      0.00000
     11      18.1374      0.00000
     12      18.7069      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9905      1.00000
      2      -1.9905      1.00000
      3       2.9745      1.00000
      4       2.9745      1.00000
      5       6.5346      0.00000
      6       6.5346      0.00000
      7      15.9397      0.00000
      8      15.9397      0.00000
      9      16.7956      0.00000
     10      16.7956      0.00000
     11      18.3489      0.00000
     12      18.3506      0.00000

 k-point    22 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.8049      1.00000
      2       1.5360      1.00000
      3       3.1132      1.00000
      4       4.3970      1.00000
      5       8.2727      0.00000
      6       9.7299      0.00000
      7      10.0173      0.00000
      8      11.3257      0.00000
      9      13.6149      0.00000
     10      16.0790      0.00000
     11      16.9114      0.00000
     12      17.9339      0.00000

 k-point    23 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.9168      1.00000
      2      -0.0152      1.00000
      3       2.5055      1.00000
      4       3.8962      1.00000
      5       8.7023      0.00000
      6       9.3791      0.00000
      7      10.8441      0.00000
      8      11.7600      0.00000
      9      14.8457      0.00000
     10      15.5573      0.00000
     11      17.8233      0.00000
     12      18.7634      0.00000

 k-point    24 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.2647      1.00000
      2      -0.9597      1.00000
      3       2.3767      1.00000
      4       3.6668      1.00000
      5       8.8929      0.00000
      6       8.9561      0.00000
      7      11.7359      0.00000
      8      12.9396      0.00000
      9      13.2223      0.00000
     10      16.4059      0.00000
     11      17.5235      0.00000
     12      18.2281      0.00000

 k-point    25 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.0175      1.00000
      2      -0.7428      1.00000
      3       1.6002      1.00000
      4       3.2423      1.00000
      5       8.6927      0.00000
      6      10.3678      0.00000
      7      11.0397      0.00000
      8      12.8531      0.00000
      9      13.6960      0.00000
     10      15.0725      0.00000
     11      19.9067      0.00000
     12      20.1442      0.00000

 k-point    26 :      -0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.6670      1.00000
      2      -1.1059      1.00000
      3       1.7670      1.00000
      4       2.8668      1.00000
      5       8.2129      0.00000
      6      10.1034      0.00000
      7      11.1029      0.00000
      8      13.2644      0.00000
      9      14.2270      0.00000
     10      16.9086      0.00000
     11      18.0527      0.00000
     12      20.1516      0.00000

 k-point    27 :      -0.1250    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.5414      1.00000
      2      -0.1383      1.00000
      3       2.4648      1.00000
      4       3.0673      1.00000
      5       7.7717      0.00000
      6       8.4708      0.00000
      7      11.5789      0.00000
      8      13.8139      0.00000
      9      16.0024      0.00000
     10      16.0465      0.00000
     11      18.7102      0.00000
     12      19.1458      0.00000

 k-point    28 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.9126      1.00000
      2      -1.9126      1.00000
      3       2.4105      1.00000
      4       2.4105      1.00000
      5       7.7949      0.00000
      6       7.7949      0.00000
      7      13.6713      0.00000
      8      13.6713      0.00000
      9      16.3996      0.00000
     10      16.3996      0.00000
     11      18.7056      0.00000
     12      18.7057      0.00000

 k-point    29 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8268      1.00000
      2      -1.8268      1.00000
      3       1.9747      1.00000
      4       1.9747      1.00000
      5      10.0903      0.00000
      6      10.0903      0.00000
      7      10.8306      0.00000
      8      10.8306      0.00000
      9      16.4035      0.00000
     10      16.4035      0.00000
     11      18.8656      0.00000
     12      18.8656      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1324      1.00000
      2       5.8265      1.00000
      3       5.8265      1.00000
      4       5.8265      1.00000
      5       8.3893      0.00000
      6       8.3893      0.00000
      7       8.3893      0.00000
      8       9.1970      0.00000
      9      13.5441      0.00000
     10      13.5441      0.00000
     11      13.7781      0.00000
     12      17.0734      0.00000

 k-point     2 :       0.1250    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.9282      1.00000
      2       4.2290      1.00000
      3       5.5379      1.00000
      4       5.5379      1.00000
      5       8.3286      0.00000
      6       8.8136      0.00000
      7       8.8136      0.00000
      8      10.5409      0.00000
      9      13.0621      0.00000
     10      13.0621      0.00000
     11      14.5653      0.00000
     12      16.5134      0.00000

 k-point     3 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.3326      1.00000
      2       1.9013      1.00000
      3       5.0677      1.00000
      4       5.0677      1.00000
      5       7.8551      0.00000
      6       9.3311      0.00000
      7       9.3311      0.00000
      8      12.7468      0.00000
      9      13.0189      0.00000
     10      13.0189      0.00000
     11      14.8157      0.00000
     12      17.6647      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.4387      1.00000
      2      -0.1185      1.00000
      3       4.7411      1.00000
      4       4.7411      1.00000
      5       7.4915      0.00000
      6       9.2753      0.00000
      7       9.2753      0.00000
      8      13.7037      0.00000
      9      14.4057      0.00000
     10      14.4057      0.00000
     11      15.5148      0.00000
     12      19.5836      0.00000

 k-point     5 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -3.8007      1.00000
      2      -1.1410      1.00000
      3       4.6294      1.00000
      4       4.6294      1.00000
      5       7.3635      0.00000
      6       9.1639      0.00000
      7       9.1639      0.00000
      8      13.5479      0.00000
      9      16.3728      0.00000
     10      16.3728      0.00000
     11      17.1675      0.00000
     12      17.1785      0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.8594      1.00000
      2       4.4942      1.00000
      3       5.0204      1.00000
      4       5.0204      1.00000
      5       7.8369      0.00000
      6       9.5293      0.00000
      7       9.5293      0.00000
      8      10.2272      0.00000
      9      12.3311      0.00000
     10      13.8467      0.00000
     11      14.8659      0.00000
     12      17.5461      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.5920      1.00000
      2       3.1444      1.00000
      3       4.1988      1.00000
      4       5.5344      1.00000
      5       8.8699      0.00000
      6       8.9500      0.00000
      7       9.1839      0.00000
      8      11.3767      0.00000
      9      12.1654      0.00000
     10      13.8573      0.00000
     11      15.5834      0.00000
     12      17.0043      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.8820      1.00000
      2       1.2031      1.00000
      3       3.5171      1.00000
      4       5.0537      1.00000
      5       8.5455      0.00000
      6       9.5025      0.00000
      7       9.6804      0.00000
      8      12.1238      0.00000
      9      12.2962      0.00000
     10      15.6679      0.00000
     11      15.9020      0.00000
     12      18.2577      0.00000

 k-point     9 :       0.5000    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -3.9586      1.00000
      2      -0.5488      1.00000
      3       3.3665      1.00000
      4       4.5624      1.00000
      5       8.1861      0.00000
      6       9.4472      0.00000
      7       9.6927      0.00000
      8      13.7403      0.00000
      9      13.9197      0.00000
     10      15.0347      0.00000
     11      17.0125      0.00000
     12      18.2749      0.00000

 k-point    10 :      -0.3750    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -3.7140      1.00000
      2      -0.9195      1.00000
      3       3.5482      1.00000
      4       4.2659      1.00000
      5       8.0189      0.00000
      6       9.3393      0.00000
      7       9.9246      0.00000
      8      13.1936      0.00000
      9      14.8177      0.00000
     10      16.3060      0.00000
     11      17.3688      0.00000
     12      17.4778      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.5756      1.00000
      2       0.5439      1.00000
      3       3.9938      1.00000
      4       4.2413      1.00000
      5       8.0719      0.00000
      6       9.4675      0.00000
      7      10.2888      0.00000
      8      11.2906      0.00000
      9      15.1443      0.00000
     10      15.1759      0.00000
     11      15.7807      0.00000
     12      19.2380      0.00000

 k-point    12 :      -0.1250    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -5.3907      1.00000
      2       2.6043      1.00000
      3       4.5091      1.00000
      4       4.5851      1.00000
      5       7.9728      0.00000
      6       9.5355      0.00000
      7      10.2933      0.00000
      8      10.5735      0.00000
      9      13.3328      0.00000
     10      14.0130      0.00000
     11      15.8498      0.00000
     12      17.4140      0.00000

 k-point    13 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.0503      1.00000
      2       2.3119      1.00000
      3       3.9381      1.00000
      4       3.9381      1.00000
      5       6.9543      0.00000
      6       8.9561      0.00000
      7      11.5822      0.00000
      8      11.5822      0.00000
      9      13.8932      0.00000
     10      14.7528      0.00000
     11      17.2585      0.00000
     12      18.8359      0.00000

 k-point    14 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.0883      1.00000
      2       0.3488      1.00000
      3       2.0752      1.00000
      4       4.5002      1.00000
      5       8.2744      0.00000
      6      10.6152      0.00000
      7      10.9557      0.00000
      8      11.9736      0.00000
      9      12.2688      0.00000
     10      15.4620      0.00000
     11      18.4432      0.00000
     12      19.0295      0.00000

 k-point    15 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.2097      1.00000
      2      -0.8121      1.00000
      3       1.8352      1.00000
      4       3.9418      1.00000
      5       7.6680      0.00000
      6      11.2884      0.00000
      7      11.3046      0.00000
      8      12.7844      0.00000
      9      13.8050      0.00000
     10      13.8443      0.00000
     11      18.3991      0.00000
     12      20.7872      0.00000

 k-point    16 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -3.4140      1.00000
      2      -0.5536      1.00000
      3       2.2938      1.00000
      4       3.6235      1.00000
      5       7.3434      0.00000
      6      10.2708      0.00000
      7      11.5715      0.00000
      8      11.7432      0.00000
      9      16.0368      0.00000
     10      16.3614      0.00000
     11      17.9833      0.00000
     12      18.5584      0.00000

 k-point    17 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.3402      1.00000
      2       0.8884      1.00000
      3       3.1574      1.00000
      4       3.6202      1.00000
      5       7.1746      0.00000
      6       8.7175      0.00000
      7      11.8233      0.00000
      8      12.0934      0.00000
      9      15.8031      0.00000
     10      16.0126      0.00000
     11      17.4879      0.00000
     12      19.0346      0.00000

 k-point    18 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.7376      1.00000
      2       0.0840      1.00000
      3       3.2221      1.00000
      4       3.2221      1.00000
      5       6.4385      0.00000
      6       7.3622      0.00000
      7      13.8658      0.00000
      8      13.8658      0.00000
      9      16.2568      0.00000
     10      16.5559      0.00000
     11      18.8392      0.00000
     12      18.8393      0.00000

 k-point    19 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.4013      1.00000
      2      -1.3976      1.00000
      3       1.5261      1.00000
      4       3.4035      1.00000
      5       7.0270      0.00000
      6       9.9516      0.00000
      7      13.2950      0.00000
      8      13.8368      0.00000
      9      14.0635      0.00000
     10      14.3308      0.00000
     11      20.5763      0.00000
     12      20.7128      0.00000

 k-point    20 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.8402      1.00000
      2      -1.0009      1.00000
      3       2.3925      1.00000
      4       3.1460      1.00000
      5       6.7175      0.00000
      6       7.7905      0.00000
      7      14.0905      0.00000
      8      14.1801      0.00000
      9      16.5888      0.00000
     10      16.6310      0.00000
     11      18.1367      0.00000
     12      18.7104      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -1.9876      1.00000
      2      -1.9876      1.00000
      3       2.9766      1.00000
      4       2.9766      1.00000
      5       6.5325      0.00000
      6       6.5325      0.00000
      7      15.9391      0.00000
      8      15.9391      0.00000
      9      16.7976      0.00000
     10      16.7976      0.00000
     11      18.3502      0.00000
     12      18.4807      0.00000

 k-point    22 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.8028      1.00000
      2       1.5395      1.00000
      3       3.1148      1.00000
      4       4.4002      1.00000
      5       8.2721      0.00000
      6       9.7289      0.00000
      7      10.0164      0.00000
      8      11.3266      0.00000
      9      13.6142      0.00000
     10      16.0803      0.00000
     11      16.9118      0.00000
     12      17.9324      0.00000

 k-point    23 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.9144      1.00000
      2      -0.0124      1.00000
      3       2.5070      1.00000
      4       3.8987      1.00000
      5       8.7016      0.00000
      6       9.3785      0.00000
      7      10.8432      0.00000
      8      11.7605      0.00000
      9      14.8454      0.00000
     10      15.5571      0.00000
     11      17.8223      0.00000
     12      18.7650      0.00000

 k-point    24 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.2619      1.00000
      2      -0.9576      1.00000
      3       2.3783      1.00000
      4       3.6691      1.00000
      5       8.8926      0.00000
      6       8.9550      0.00000
      7      11.7360      0.00000
      8      12.9402      0.00000
      9      13.2213      0.00000
     10      16.4048      0.00000
     11      17.5244      0.00000
     12      18.2282      0.00000

 k-point    25 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.0147      1.00000
      2      -0.7397      1.00000
      3       1.6006      1.00000
      4       3.2441      1.00000
      5       8.6919      0.00000
      6      10.3681      0.00000
      7      11.0389      0.00000
      8      12.8531      0.00000
      9      13.6967      0.00000
     10      15.0724      0.00000
     11      19.9105      0.00000
     12      20.1723      0.00000

 k-point    26 :      -0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.6640      1.00000
      2      -1.1029      1.00000
      3       1.7676      1.00000
      4       2.8682      1.00000
      5       8.2119      0.00000
      6      10.1036      0.00000
      7      11.1022      0.00000
      8      13.2641      0.00000
      9      14.2280      0.00000
     10      16.9089      0.00000
     11      18.0535      0.00000
     12      20.1540      0.00000

 k-point    27 :      -0.1250    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.5390      1.00000
      2      -0.1349      1.00000
      3       2.4659      1.00000
      4       3.0690      1.00000
      5       7.7710      0.00000
      6       8.4693      0.00000
      7      11.5790      0.00000
      8      13.8149      0.00000
      9      16.0024      0.00000
     10      16.0468      0.00000
     11      18.7122      0.00000
     12      19.1534      0.00000

 k-point    28 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -1.9096      1.00000
      2      -1.9096      1.00000
      3       2.4116      1.00000
      4       2.4116      1.00000
      5       7.7939      0.00000
      6       7.7939      0.00000
      7      13.6712      0.00000
      8      13.6712      0.00000
      9      16.4007      0.00000
     10      16.4007      0.00000
     11      18.7064      0.00000
     12      18.7064      0.00000

 k-point    29 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.8236      1.00000
      2      -1.8236      1.00000
      3       1.9753      1.00000
      4       1.9753      1.00000
      5      10.0910      0.00000
      6      10.0910      0.00000
      7      10.8292      0.00000
      8      10.8292      0.00000
      9      16.4046      0.00000
     10      16.4046      0.00000
     11      18.8661      0.00000
     12      18.8661      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.413  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.001   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   4.178  -0.000  -0.000  -0.005   0.000   0.000
  0.000  -0.000  -0.000   4.178  -0.000   0.000  -0.005   0.000
  0.000  -0.000  -0.000  -0.000   4.178   0.000   0.000  -0.005
 -0.000   0.000  -0.005   0.000   0.000   0.005   0.000  -0.000
 -0.000   0.000   0.000  -0.005   0.000   0.000   0.005  -0.000
 -0.000   0.000   0.000   0.000  -0.005  -0.000  -0.000   0.005
 pseudopotential strength for first ion, spin component:           2
 18.415  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.001   0.006  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   4.179  -0.000  -0.000  -0.005   0.000   0.000
 -0.000   0.000  -0.000   4.179   0.000   0.000  -0.005  -0.000
 -0.000   0.000  -0.000   0.000   4.179   0.000  -0.000  -0.005
 -0.000   0.000  -0.005   0.000   0.000   0.005   0.000  -0.000
  0.000  -0.000   0.000  -0.005  -0.000   0.000   0.005   0.000
  0.000  -0.000   0.000  -0.000  -0.005  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  1.490  -0.799   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.799   0.796   0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   1.031   0.000  -0.000  -0.566  -0.000   0.000
 -0.000  -0.000   0.000   1.031  -0.000  -0.000  -0.566   0.000
 -0.000  -0.000  -0.000  -0.000   1.031   0.000   0.000  -0.566
  0.000   0.000  -0.566  -0.000   0.000   0.367   0.000   0.000
 -0.000   0.000  -0.000  -0.566   0.000   0.000   0.367  -0.000
  0.000   0.000   0.000   0.000  -0.566   0.000  -0.000   0.367
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.003   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.003   0.004  -0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.001  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001   0.000
  0.000   0.000   0.000   0.000  -0.000   0.000   0.000  -0.001
  0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.000   0.000   0.001  -0.000
  0.000  -0.000   0.000   0.000  -0.001  -0.000  -0.000   0.001


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.751   0.943   0.000   1.694
  2        0.751   0.943   0.000   1.694
------------------------------------------------
tot        1.501   1.886   0.000   3.387
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.001   0.000   0.001
 
    CHARGE:  cpu time    0.0140: real time    0.0143
    FORLOC:  cpu time    0.0010: real time    0.0017
    FORNL :  cpu time    0.0830: real time    0.0856
    STRESS:  cpu time    0.2490: real time    0.2534
    FORCOR:  cpu time    0.0210: real time    0.0218
    FORHAR:  cpu time    0.0030: real time    0.0033
    MIXING:  cpu time    0.0000: real time    0.0007
    OFIELD:  cpu time    0.0010: real time    0.0005

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     3.36254     3.36254     3.36254
  Ewald     -76.17583   -76.17577   -76.17580     0.00000     0.00002    -0.00000
  Hartree     4.97936     4.97936     4.97936     0.00000     0.00000     0.00000
  E(xc)     -25.36563   -25.36563   -25.36563     0.00000     0.00000     0.00000
  Local     -29.22960   -29.22966   -29.22963     0.00000    -0.00004     0.00000
  n-local    76.88829    77.28321    79.30332     1.29114    -3.54880     0.07892
  augment   -11.64851   -11.64851   -11.64850    -0.00000     0.00000    -0.00000
  Kinetic    54.36588    57.07140    58.79469     0.49870    -2.64551     1.84854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.49127     0.49127     0.49127     0.00000     0.00000     0.00000
  in kB      19.65551    19.65552    19.65551     0.00000     0.00001     0.00000
  external pressure =       19.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       40.04
      direct lattice vectors                 reciprocal lattice vectors
     3.840198000  0.000000000  0.000000000     0.260403240 -0.150343836 -0.106309066
     1.920099000  3.325710000  0.000000000     0.000000000  0.300687673  0.212618132
     0.000000000 -2.217138000  3.135509000     0.000000000  0.000000000  0.318927485

  length of vectors
     3.840198000  3.840198846  3.840197599     0.318927474  0.368265592  0.318927485


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.165E-07 0.588E-05 -.596E-07   0.232E-14 -.101E-04 0.757E-07   0.486E-16 -.139E-16 0.208E-16   -.519E-09 0.118E-07 -.509E-09
   0.165E-07 -.588E-05 0.596E-07   -.205E-14 0.101E-04 -.757E-07   -.208E-16 0.139E-16 -.139E-16   0.519E-09 -.118E-07 0.509E-09
 -----------------------------------------------------------------------------------------------
   -.951E-13 -.921E-14 0.118E-12   0.272E-15 0.650E-16 0.443E-16   0.278E-16 0.000E+00 0.694E-17   -.173E-14 0.281E-14 -.411E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000000
      3.84020      0.00000      2.35163         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  =       -10.84183588 eV

  energy  without entropy=      -10.84183588  energy(sigma->0) =      -10.84183588
 


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


    POTLOK:  cpu time    0.0260: real time    0.0310


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




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


    WAVPRE:  cpu time    0.0010: real time    0.0017
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0010: real time    0.0006
    GENKIN:  cpu time    0.0070: real time    0.0075

 real space projection operators:
  total allocation   :        589.69 KBytes
  max/ min on nodes  :        165.19        129.12

    ORTHCH:  cpu time    0.0290: real time    0.0290
     LOOP+:  cpu time    3.8214: real time    3.9861


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


    POTLOK:  cpu time    0.0200: real time    0.0203
    SETDIJ:  cpu time    0.0050: real time    0.0049
     EDDAV:  cpu time    0.2900: real time    0.2920
 BZINTS: Fermi energy:  5.439517;  8.000000 electrons
         Band energy:   3.548772;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0049
    CHARGE:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3349: real time    0.3375

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.9261131E-02  (-0.2363396E-01)
 number of electron       8.0000001 magnetization      -0.0001760
 augmentation part       -0.4606515 magnetization      -0.0001678

 Broyden mixing:
  rms(total) = 0.32677E-01    rms(broyden)= 0.32676E-01
  rms(prec ) = 0.11968E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24578143
  Ewald energy   TEWEN  =      -225.85094285
  -Hartree energ DENC   =       -14.75348467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.13697657
  PAW double counting   =        74.29570936      -39.33271362
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         3.54877217
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.85115202 eV

  energy without entropy =      -10.85115202  energy(sigma->0) =      -10.85115202


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




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


    POTLOK:  cpu time    0.0200: real time    0.0201
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0420: real time    0.0425
  RMM-DIIS:  cpu time    0.1540: real time    0.1545
    ORTHCH:  cpu time    0.0040: real time    0.0044
 BZINTS: Fermi energy:  5.469169;  8.000000 electrons
         Band energy:   3.798287;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0049
    CHARGE:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2450: real time    0.2464

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.4407179E-02  (-0.4106002E-03)
 number of electron       8.0000001 magnetization       0.0003465
 augmentation part       -0.4598950 magnetization       0.0003354

 Broyden mixing:
  rms(total) = 0.18957E-01    rms(broyden)= 0.18957E-01
  rms(prec ) = 0.68864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2691
  2.2691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24578143
  Ewald energy   TEWEN  =      -225.85094285
  -Hartree energ DENC   =       -15.01513640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.12814845
  PAW double counting   =        73.97326431      -39.00255287
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         3.79828726
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84674484 eV

  energy without entropy =      -10.84674484  energy(sigma->0) =      -10.84674484


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




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


    POTLOK:  cpu time    0.0200: real time    0.0203
    SETDIJ:  cpu time    0.0050: real time    0.0049
    EDDIAG:  cpu time    0.0430: real time    0.0425
  RMM-DIIS:  cpu time    0.1530: real time    0.1544
    ORTHCH:  cpu time    0.0040: real time    0.0044
 BZINTS: Fermi energy:  5.507945;  8.000000 electrons
         Band energy:   4.123268;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0049
    CHARGE:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2460: real time    0.2464

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.2387772E-02  (-0.2805203E-03)
 number of electron       8.0000001 magnetization      -0.0003112
 augmentation part       -0.4579421 magnetization      -0.0002829

 Broyden mixing:
  rms(total) = 0.26149E-02    rms(broyden)= 0.26149E-02
  rms(prec ) = 0.55402E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5529
  2.3265  0.7792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24578143
  Ewald energy   TEWEN  =      -225.85094285
  -Hartree energ DENC   =       -15.35981865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.12093002
  PAW double counting   =        73.36028502      -38.37470239
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         4.12326766
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84435707 eV

  energy without entropy =      -10.84435707  energy(sigma->0) =      -10.84435707


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




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


    POTLOK:  cpu time    0.0190: real time    0.0202
    SETDIJ:  cpu time    0.0060: real time    0.0049
    EDDIAG:  cpu time    0.0420: real time    0.0425
  RMM-DIIS:  cpu time    0.1170: real time    0.1176
    ORTHCH:  cpu time    0.0040: real time    0.0045
 BZINTS: Fermi energy:  5.507422;  8.000000 electrons
         Band energy:   4.119060;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    0.1940: real time    0.1951

 eigenvalue-minimisations  :   883
 total energy-change (2. order) :-0.1043467E-04  (-0.5446194E-05)
 number of electron       8.0000001 magnetization      -0.0003112
 augmentation part       -0.4579421 magnetization      -0.0002829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.24578143
  Ewald energy   TEWEN  =      -225.85094285
  -Hartree energ DENC   =       -15.35766663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.12351863
  PAW double counting   =        73.23666364      -38.24644757
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         4.11906036
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84436750 eV

  energy without entropy =      -10.84436750  energy(sigma->0) =      -10.84436750


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.6408       2 -83.6408
 
 
 
 E-fermi :   5.5074     XC(G=0):  -9.2711     alpha+bet :-11.5629


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2444      1.00000
      2       5.4736      1.00000
      3       5.4736      1.00000
      4       5.4736      1.00000
      5       8.0242      0.00000
      6       8.0242      0.00000
      7       8.0242      0.00000
      8       8.4428      0.00000
      9      13.1752      0.00000
     10      13.1752      0.00000
     11      13.2907      0.00000
     12      16.6065      0.00000

 k-point     2 :       0.1250    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -6.0465      1.00000
      2       3.8859      1.00000
      3       5.1953      1.00000
      4       5.1953      1.00000
      5       7.8705      0.00000
      6       8.4338      0.00000
      7       8.4338      0.00000
      8       9.8840      0.00000
      9      12.7079      0.00000
     10      12.7079      0.00000
     11      14.0593      0.00000
     12      16.0559      0.00000

 k-point     3 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.4697      1.00000
      2       1.6120      1.00000
      3       4.7378      1.00000
      4       4.7378      1.00000
      5       7.3816      0.00000
      6       8.9515      0.00000
      7       8.9515      0.00000
      8      12.1061      0.00000
      9      12.6549      0.00000
     10      12.6549      0.00000
     11      14.3555      0.00000
     12      17.0928      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6082      1.00000
      2      -0.3483      1.00000
      3       4.4178      1.00000
      4       4.4178      1.00000
      5       7.0168      0.00000
      6       8.9267      0.00000
      7       8.9267      0.00000
      8      13.2738      0.00000
      9      13.9833      0.00000
     10      13.9833      0.00000
     11      14.8633      0.00000
     12      19.0017      0.00000

 k-point     5 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -4.0013      1.00000
      2      -1.3300      1.00000
      3       4.3080      1.00000
      4       4.3080      1.00000
      5       6.8886      0.00000
      6       8.8283      0.00000
      7       8.8283      0.00000
      8      13.1531      0.00000
      9      15.9320      0.00000
     10      15.9320      0.00000
     11      16.5358      0.00000
     12      16.6081      0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9797      1.00000
      2       4.1065      1.00000
      3       4.7001      1.00000
      4       4.7001      1.00000
      5       7.4897      0.00000
      6       9.1224      0.00000
      7       9.1224      0.00000
      8       9.5651      0.00000
      9      11.9450      0.00000
     10      13.4705      0.00000
     11      14.3497      0.00000
     12      17.0690      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7206      1.00000
      2       2.8028      1.00000
      3       3.9099      1.00000
      4       5.1856      1.00000
      5       8.3869      0.00000
      6       8.5708      0.00000
      7       8.7837      0.00000
      8      10.8187      0.00000
      9      11.8383      0.00000
     10      13.3963      0.00000
     11      15.0519      0.00000
     12      16.5383      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0338      1.00000
      2       0.9190      1.00000
      3       3.2356      1.00000
      4       4.7201      1.00000
      5       8.0824      0.00000
      6       9.1226      0.00000
      7       9.2938      0.00000
      8      11.6217      0.00000
      9      11.9515      0.00000
     10      15.1395      0.00000
     11      15.3588      0.00000
     12      17.6832      0.00000

 k-point     9 :       0.5000    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -4.1466      1.00000
      2      -0.7718      1.00000
      3       3.0789      1.00000
      4       4.2457      1.00000
      5       7.7493      0.00000
      6       9.0704      0.00000
      7       9.3332      0.00000
      8      13.2362      0.00000
      9      13.5066      0.00000
     10      14.5528      0.00000
     11      16.4727      0.00000
     12      17.6401      0.00000

 k-point    10 :      -0.3750    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -3.9142      1.00000
      2      -1.1267      1.00000
      3       3.2497      1.00000
      4       3.9612      1.00000
      5       7.6112      0.00000
      6       8.9444      0.00000
      7       9.5612      0.00000
      8      12.7313      0.00000
      9      14.3770      0.00000
     10      15.8448      0.00000
     11      16.7771      0.00000
     12      16.9334      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7381      1.00000
      2       0.2815      1.00000
      3       3.6811      1.00000
      4       3.9409      1.00000
      5       7.6848      0.00000
      6       9.0314      0.00000
      7       9.8985      0.00000
      8      10.8926      0.00000
      9      14.6966      0.00000
     10      14.7083      0.00000
     11      15.1548      0.00000
     12      18.6420      0.00000

 k-point    12 :      -0.1250    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -5.5255      1.00000
      2       2.2773      1.00000
      3       4.2038      1.00000
      4       4.2592      1.00000
      5       7.6144      0.00000
      6       9.0377      0.00000
      7       9.8722      0.00000
      8      10.2008      0.00000
      9      12.7377      0.00000
     10      13.6278      0.00000
     11      15.3404      0.00000
     12      16.9031      0.00000

 k-point    13 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1952      1.00000
      2       1.9516      1.00000
      3       3.6516      1.00000
      4       3.6516      1.00000
      5       6.6374      0.00000
      6       8.6069      0.00000
      7      11.1163      0.00000
      8      11.1163      0.00000
      9      13.2085      0.00000
     10      14.3547      0.00000
     11      16.6773      0.00000
     12      18.3248      0.00000

 k-point    14 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2674      1.00000
      2       0.0590      1.00000
      3       1.8588      1.00000
      4       4.1876      1.00000
      5       7.8999      0.00000
      6      10.1926      0.00000
      7      10.5221      0.00000
      8      11.4398      0.00000
      9      11.9327      0.00000
     10      14.9146      0.00000
     11      17.8715      0.00000
     12      18.3973      0.00000

 k-point    15 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4247      1.00000
      2      -1.0573      1.00000
      3       1.6178      1.00000
      4       3.6495      1.00000
      5       7.3346      0.00000
      6      10.8291      0.00000
      7      10.8891      0.00000
      8      12.3048      0.00000
      9      13.2783      0.00000
     10      13.3984      0.00000
     11      17.8814      0.00000
     12      20.0660      0.00000

 k-point    16 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -3.6172      1.00000
      2      -0.8130      1.00000
      3       2.0577      1.00000
      4       3.3430      1.00000
      5       7.0277      0.00000
      6       9.8920      0.00000
      7      11.0514      0.00000
      8      11.3206      0.00000
      9      15.4706      0.00000
     10      15.8810      0.00000
     11      17.4485      0.00000
     12      17.8552      0.00000

 k-point    17 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5078      1.00000
      2       0.5728      1.00000
      3       2.8954      1.00000
      4       3.3419      1.00000
      5       6.8561      0.00000
      6       8.3794      0.00000
      7      11.3203      0.00000
      8      11.6373      0.00000
      9      15.2973      0.00000
     10      15.3595      0.00000
     11      16.9364      0.00000
     12      18.4749      0.00000

 k-point    18 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9230      1.00000
      2      -0.2189      1.00000
      3       2.9558      1.00000
      4       2.9558      1.00000
      5       6.1458      0.00000
      6       7.0714      0.00000
      7      13.3387      0.00000
      8      13.3387      0.00000
      9      15.7872      0.00000
     10      15.8223      0.00000
     11      18.2688      0.00000
     12      18.2696      0.00000

 k-point    19 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.6429      1.00000
      2      -1.6505      1.00000
      3       1.3392      1.00000
      4       3.1298      1.00000
      5       6.7259      0.00000
      6       9.5728      0.00000
      7      12.7917      0.00000
      8      13.3232      0.00000
      9      13.4484      0.00000
     10      13.9356      0.00000
     11      19.8015      0.00000
     12      20.1568      0.00000

 k-point    20 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.0559      1.00000
      2      -1.2729      1.00000
      3       2.1657      1.00000
      4       2.8812      1.00000
      5       6.4269      0.00000
      6       7.4687      0.00000
      7      13.5833      0.00000
      8      13.6163      0.00000
      9      15.9908      0.00000
     10      16.1334      0.00000
     11      17.6246      0.00000
     12      17.9427      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.2276      1.00000
      2      -2.2276      1.00000
      3       2.7170      1.00000
      4       2.7170      1.00000
      5       6.2512      0.00000
      6       6.2512      0.00000
      7      15.2871      0.00000
      8      15.2871      0.00000
      9      16.3355      0.00000
     10      16.3355      0.00000
     11      17.8616      0.00000
     12      17.8623      0.00000

 k-point    22 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.9563      1.00000
      2       1.2169      1.00000
      3       2.8609      1.00000
      4       4.0910      1.00000
      5       7.9121      0.00000
      6       9.2439      0.00000
      7       9.6831      0.00000
      8      10.8721      0.00000
      9      13.1330      0.00000
     10      15.4801      0.00000
     11      16.3497      0.00000
     12      17.4505      0.00000

 k-point    23 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.0996      1.00000
      2      -0.2810      1.00000
      3       2.2597      1.00000
      4       3.6128      1.00000
      5       8.3259      0.00000
      6       8.9852      0.00000
      7      10.4214      0.00000
      8      11.3127      0.00000
      9      14.3420      0.00000
     10      15.0264      0.00000
     11      17.3069      0.00000
     12      18.0943      0.00000

 k-point    24 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.4775      1.00000
      2      -1.1835      1.00000
      3       2.1267      1.00000
      4       3.3941      1.00000
      5       8.4648      0.00000
      6       8.6284      0.00000
      7      11.2748      0.00000
      8      12.5061      0.00000
      9      12.7177      0.00000
     10      15.9295      0.00000
     11      16.9264      0.00000
     12      17.6563      0.00000

 k-point    25 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.2328      1.00000
      2      -1.0129      1.00000
      3       1.4063      1.00000
      4       2.9862      1.00000
      5       8.3334      0.00000
      6       9.9664      0.00000
      7      10.6048      0.00000
      8      12.3891      0.00000
      9      13.1688      0.00000
     10      14.5521      0.00000
     11      19.3029      0.00000
     12      19.5073      0.00000

 k-point    26 :      -0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.8939      1.00000
      2      -1.3671      1.00000
      3       1.5657      1.00000
      4       2.6257      1.00000
      5       7.8713      0.00000
      6       9.7329      0.00000
      7      10.6409      0.00000
      8      12.7631      0.00000
      9      13.7174      0.00000
     10      16.3489      0.00000
     11      17.4388      0.00000
     12      19.5582      0.00000

 k-point    27 :      -0.1250    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.7332      1.00000
      2      -0.4316      1.00000
      3       2.2340      1.00000
      4       2.8185      1.00000
      5       7.4336      0.00000
      6       8.1384      0.00000
      7      11.1105      0.00000
      8      13.2911      0.00000
      9      15.4448      0.00000
     10      15.5062      0.00000
     11      18.0223      0.00000
     12      18.5732      0.00000

 k-point    28 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.1567      1.00000
      2      -2.1567      1.00000
      3       2.1846      1.00000
      4       2.1846      1.00000
      5       7.4682      0.00000
      6       7.4682      0.00000
      7      13.1588      0.00000
      8      13.1588      0.00000
      9      15.8434      0.00000
     10      15.8434      0.00000
     11      18.0845      0.00000
     12      18.0845      0.00000

 k-point    29 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -2.0791      1.00000
      2      -2.0791      1.00000
      3       1.7721      1.00000
      4       1.7721      1.00000
      5       9.7439      0.00000
      6       9.7439      0.00000
      7      10.3535      0.00000
      8      10.3536      0.00000
      9      15.8365      0.00000
     10      15.8365      0.00000
     11      18.2280      0.00000
     12      18.2280      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2421      1.00000
      2       5.4761      1.00000
      3       5.4761      1.00000
      4       5.4761      1.00000
      5       8.0258      0.00000
      6       8.0258      0.00000
      7       8.0258      0.00000
      8       8.4462      0.00000
      9      13.1755      0.00000
     10      13.1755      0.00000
     11      13.2939      0.00000
     12      16.6074      0.00000

 k-point     2 :       0.1250    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -6.0442      1.00000
      2       3.8883      1.00000
      3       5.1978      1.00000
      4       5.1978      1.00000
      5       7.8726      0.00000
      6       8.4355      0.00000
      7       8.4355      0.00000
      8       9.8870      0.00000
      9      12.7083      0.00000
     10      12.7083      0.00000
     11      14.0625      0.00000
     12      16.0573      0.00000

 k-point     3 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.4674      1.00000
      2       1.6144      1.00000
      3       4.7403      1.00000
      4       4.7403      1.00000
      5       7.3839      0.00000
      6       8.9531      0.00000
      7       8.9531      0.00000
      8      12.1092      0.00000
      9      12.6554      0.00000
     10      12.6554      0.00000
     11      14.3578      0.00000
     12      17.0955      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6058      1.00000
      2      -0.3460      1.00000
      3       4.4202      1.00000
      4       4.4202      1.00000
      5       7.0191      0.00000
      6       8.9280      0.00000
      7       8.9280      0.00000
      8      13.2762      0.00000
      9      13.9841      0.00000
     10      13.9841      0.00000
     11      14.8664      0.00000
     12      19.0027      0.00000

 k-point     5 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -3.9989      1.00000
      2      -1.3278      1.00000
      3       4.3104      1.00000
      4       4.3104      1.00000
      5       6.8910      0.00000
      6       8.8295      0.00000
      7       8.8295      0.00000
      8      13.1553      0.00000
      9      15.9322      0.00000
     10      15.9322      0.00000
     11      16.5375      0.00000
     12      16.6098      0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9774      1.00000
      2       4.1091      1.00000
      3       4.7024      1.00000
      4       4.7024      1.00000
      5       7.4914      0.00000
      6       9.1242      0.00000
      7       9.1242      0.00000
      8       9.5682      0.00000
      9      11.9458      0.00000
     10      13.4708      0.00000
     11      14.3529      0.00000
     12      17.0697      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.7183      1.00000
      2       2.8053      1.00000
      3       3.9121      1.00000
      4       5.1882      1.00000
      5       8.3890      0.00000
      6       8.5725      0.00000
      7       8.7858      0.00000
      8      10.8212      0.00000
      9      11.8388      0.00000
     10      13.3973      0.00000
     11      15.0550      0.00000
     12      16.5398      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.0314      1.00000
      2       0.9215      1.00000
      3       3.2378      1.00000
      4       4.7226      1.00000
      5       8.0845      0.00000
      6       9.1241      0.00000
      7       9.2956      0.00000
      8      11.6240      0.00000
      9      11.9521      0.00000
     10      15.1420      0.00000
     11      15.3602      0.00000
     12      17.6856      0.00000

 k-point     9 :       0.5000    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -4.1442      1.00000
      2      -0.7695      1.00000
      3       3.0812      1.00000
      4       4.2481      1.00000
      5       7.7514      0.00000
      6       9.0721      0.00000
      7       9.3345      0.00000
      8      13.2385      0.00000
      9      13.5074      0.00000
     10      14.5547      0.00000
     11      16.4743      0.00000
     12      17.6420      0.00000

 k-point    10 :      -0.3750    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -3.9118      1.00000
      2      -1.1244      1.00000
      3       3.2521      1.00000
      4       3.9636      1.00000
      5       7.6132      0.00000
      6       8.9462      0.00000
      7       9.5625      0.00000
      8      12.7332      0.00000
      9      14.3789      0.00000
     10      15.8453      0.00000
     11      16.7795      0.00000
     12      16.9347      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.7357      1.00000
      2       0.2839      1.00000
      3       3.6834      1.00000
      4       3.9433      1.00000
      5       7.6868      0.00000
      6       9.0333      0.00000
      7       9.9000      0.00000
      8      10.8942      0.00000
      9      14.6985      0.00000
     10      14.7089      0.00000
     11      15.1575      0.00000
     12      18.6509      0.00000

 k-point    12 :      -0.1250    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -5.5232      1.00000
      2       2.2798      1.00000
      3       4.2061      1.00000
      4       4.2616      1.00000
      5       7.6163      0.00000
      6       9.0399      0.00000
      7       9.8739      0.00000
      8      10.2023      0.00000
      9      12.7398      0.00000
     10      13.6282      0.00000
     11      15.3431      0.00000
     12      16.9052      0.00000

 k-point    13 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1928      1.00000
      2       1.9542      1.00000
      3       3.6539      1.00000
      4       3.6539      1.00000
      5       6.6392      0.00000
      6       8.6084      0.00000
      7      11.1181      0.00000
      8      11.1181      0.00000
      9      13.2112      0.00000
     10      14.3550      0.00000
     11      16.6807      0.00000
     12      18.3248      0.00000

 k-point    14 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.2650      1.00000
      2       0.0615      1.00000
      3       1.8609      1.00000
      4       4.1899      1.00000
      5       7.9016      0.00000
      6      10.1943      0.00000
      7      10.5243      0.00000
      8      11.4422      0.00000
      9      11.9333      0.00000
     10      14.9166      0.00000
     11      17.8737      0.00000
     12      18.4004      0.00000

 k-point    15 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.4222      1.00000
      2      -1.0549      1.00000
      3       1.6199      1.00000
      4       3.6518      1.00000
      5       7.3363      0.00000
      6      10.8312      0.00000
      7      10.8905      0.00000
      8      12.3066      0.00000
      9      13.2807      0.00000
     10      13.3991      0.00000
     11      17.8832      0.00000
     12      20.0982      0.00000

 k-point    16 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -3.6147      1.00000
      2      -0.8105      1.00000
      3       2.0599      1.00000
      4       3.3453      1.00000
      5       7.0294      0.00000
      6       9.8937      0.00000
      7      11.0536      0.00000
      8      11.3221      0.00000
      9      15.4728      0.00000
     10      15.8817      0.00000
     11      17.4492      0.00000
     12      17.8569      0.00000

 k-point    17 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.5055      1.00000
      2       0.5753      1.00000
      3       2.8976      1.00000
      4       3.3442      1.00000
      5       6.8579      0.00000
      6       8.3809      0.00000
      7      11.3224      0.00000
      8      11.6390      0.00000
      9      15.3000      0.00000
     10      15.3600      0.00000
     11      16.9388      0.00000
     12      18.4753      0.00000

 k-point    18 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.9206      1.00000
      2      -0.2163      1.00000
      3       2.9580      1.00000
      4       2.9580      1.00000
      5       6.1475      0.00000
      6       7.0729      0.00000
      7      13.3405      0.00000
      8      13.3406      0.00000
      9      15.7904      0.00000
     10      15.8226      0.00000
     11      18.2695      0.00000
     12      18.2695      0.00000

 k-point    19 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.6404      1.00000
      2      -1.6480      1.00000
      3       1.3412      1.00000
      4       3.1321      1.00000
      5       6.7276      0.00000
      6       9.5745      0.00000
      7      12.7934      0.00000
      8      13.3252      0.00000
      9      13.4510      0.00000
     10      13.9362      0.00000
     11      19.8053      0.00000
     12      20.1574      0.00000

 k-point    20 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -3.0535      1.00000
      2      -1.2704      1.00000
      3       2.1678      1.00000
      4       2.8834      1.00000
      5       6.4286      0.00000
      6       7.4704      0.00000
      7      13.5849      0.00000
      8      13.6185      0.00000
      9      15.9928      0.00000
     10      16.1342      0.00000
     11      17.6251      0.00000
     12      17.9458      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.2252      1.00000
      2      -2.2252      1.00000
      3       2.7192      1.00000
      4       2.7192      1.00000
      5       6.2528      0.00000
      6       6.2528      0.00000
      7      15.2896      0.00000
      8      15.2896      0.00000
      9      16.3359      0.00000
     10      16.3359      0.00000
     11      17.8622      0.00000
     12      17.8742      0.00000

 k-point    22 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.9540      1.00000
      2       1.2195      1.00000
      3       2.8631      1.00000
      4       4.0933      1.00000
      5       7.9140      0.00000
      6       9.2460      0.00000
      7       9.6845      0.00000
      8      10.8740      0.00000
      9      13.1343      0.00000
     10      15.4818      0.00000
     11      16.3524      0.00000
     12      17.4520      0.00000

 k-point    23 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.0972      1.00000
      2      -0.2786      1.00000
      3       2.2619      1.00000
      4       3.6151      1.00000
      5       8.3277      0.00000
      6       8.9870      0.00000
      7      10.4232      0.00000
      8      11.3144      0.00000
      9      14.3435      0.00000
     10      15.0283      0.00000
     11      17.3085      0.00000
     12      18.0962      0.00000

 k-point    24 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.4751      1.00000
      2      -1.1812      1.00000
      3       2.1289      1.00000
      4       3.3964      1.00000
      5       8.4668      0.00000
      6       8.6299      0.00000
      7      11.2765      0.00000
      8      12.5077      0.00000
      9      12.7196      0.00000
     10      15.9306      0.00000
     11      16.9284      0.00000
     12      17.6583      0.00000

 k-point    25 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.2304      1.00000
      2      -1.0103      1.00000
      3       1.4083      1.00000
      4       2.9884      1.00000
      5       8.3351      0.00000
      6       9.9682      0.00000
      7      10.6065      0.00000
      8      12.3908      0.00000
      9      13.1707      0.00000
     10      14.5535      0.00000
     11      19.3040      0.00000
     12      19.5115      0.00000

 k-point    26 :      -0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.8914      1.00000
      2      -1.3646      1.00000
      3       1.5678      1.00000
      4       2.6279      1.00000
      5       7.8731      0.00000
      6       9.7346      0.00000
      7      10.6427      0.00000
      8      12.7650      0.00000
      9      13.7191      0.00000
     10      16.3503      0.00000
     11      17.4405      0.00000
     12      19.5608      0.00000

 k-point    27 :      -0.1250    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.7308      1.00000
      2      -0.4291      1.00000
      3       2.2361      1.00000
      4       2.8207      1.00000
      5       7.4354      0.00000
      6       8.1400      0.00000
      7      11.1124      0.00000
      8      13.2930      0.00000
      9      15.4462      0.00000
     10      15.5079      0.00000
     11      18.0244      0.00000
     12      18.5738      0.00000

 k-point    28 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.1542      1.00000
      2      -2.1542      1.00000
      3       2.1867      1.00000
      4       2.1867      1.00000
      5       7.4699      0.00000
      6       7.4699      0.00000
      7      13.1606      0.00000
      8      13.1606      0.00000
      9      15.8449      0.00000
     10      15.8449      0.00000
     11      18.0862      0.00000
     12      18.0862      0.00000

 k-point    29 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -2.0766      1.00000
      2      -2.0766      1.00000
      3       1.7741      1.00000
      4       1.7741      1.00000
      5       9.7457      0.00000
      6       9.7457      0.00000
      7      10.3554      0.00000
      8      10.3554      0.00000
      9      15.8382      0.00000
     10      15.8382      0.00000
     11      18.2297      0.00000
     12      18.2297      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.452  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.001   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   4.182   0.000  -0.000  -0.004  -0.000   0.000
  0.000  -0.000   0.000   4.182  -0.000  -0.000  -0.004   0.000
  0.000  -0.000  -0.000  -0.000   4.182   0.000   0.000  -0.004
 -0.000   0.000  -0.004  -0.000   0.000   0.005   0.000  -0.000
 -0.000   0.000  -0.000  -0.004   0.000   0.000   0.005  -0.000
 -0.000   0.000   0.000   0.000  -0.004  -0.000  -0.000   0.005
 pseudopotential strength for first ion, spin component:           2
 18.455  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.001   0.006  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   4.183  -0.000   0.000  -0.004   0.000  -0.000
 -0.000   0.000  -0.000   4.183   0.000   0.000  -0.004  -0.000
 -0.000   0.000   0.000   0.000   4.183  -0.000  -0.000  -0.004
 -0.000   0.000  -0.004   0.000  -0.000   0.005   0.000   0.000
  0.000  -0.000   0.000  -0.004  -0.000   0.000   0.005   0.000
  0.000  -0.000  -0.000  -0.000  -0.004   0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  1.497  -0.732  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.732   0.710   0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   1.008   0.000  -0.000  -0.535  -0.000   0.000
 -0.000   0.000   0.000   1.008  -0.000  -0.000  -0.535   0.000
 -0.000   0.000  -0.000  -0.000   1.008   0.000   0.000  -0.535
  0.000   0.000  -0.535  -0.000   0.000   0.337   0.000  -0.000
  0.000  -0.000  -0.000  -0.535   0.000   0.000   0.337  -0.000
  0.000   0.000   0.000   0.000  -0.535  -0.000  -0.000   0.337
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.750   0.919   0.000   1.669
  2        0.750   0.919   0.000   1.669
------------------------------------------------
tot        1.501   1.838   0.000   3.338
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time    0.0140: real time    0.0140
    FORLOC:  cpu time    0.0000: real time    0.0004
    FORNL :  cpu time    0.0810: real time    0.0807
    STRESS:  cpu time    0.2430: real time    0.2444
    FORCOR:  cpu time    0.0200: real time    0.0203
    FORHAR:  cpu time    0.0020: real time    0.0022
    MIXING:  cpu time    0.0010: real time    0.0006
    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     3.24578     3.24578     3.24578
  Ewald     -75.28371   -75.28365   -75.28368     0.00000     0.00002     0.00000
  Hartree     5.11825     5.11826     5.11826     0.00000     0.00001     0.00000
  E(xc)     -25.16386   -25.16386   -25.16386     0.00000     0.00000     0.00000
  Local     -29.71677   -29.71684   -29.71681     0.00000    -0.00004     0.00000
  n-local    76.30681    76.61895    78.60287     1.25411    -3.48258     0.05045
  augment   -11.64141   -11.64141   -11.64140    -0.00000     0.00000    -0.00000
  Kinetic    53.64112    56.17810    57.98753     0.59695    -2.81706     1.74173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.32992    -0.32992    -0.32992     0.00000    -0.00000     0.00000
  in kB     -12.74145   -12.74145   -12.74145     0.00000    -0.00001     0.00000
  external pressure =      -12.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       41.49
      direct lattice vectors                 reciprocal lattice vectors
     3.885704619  0.000000000  0.000000000     0.257353581 -0.148583114 -0.105064048
     1.942852310  3.365119923  0.000000025    -0.000000000  0.297166228  0.210128096
    -0.000000000 -2.243411235  3.172664999    -0.000000000 -0.000000002  0.315192431

  length of vectors
     3.885704619  3.885705495  3.885704204     0.315192420  0.363952722  0.315192431


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.719E-09 0.595E-05 -.453E-07   0.117E-13 -.101E-04 0.757E-07   0.486E-16 -.833E-16 -.416E-16   0.478E-09 -.122E-08 0.398E-09
   -.719E-09 -.595E-05 0.453E-07   -.119E-13 0.101E-04 -.757E-07   -.763E-16 0.937E-16 0.139E-16   -.478E-09 0.122E-08 -.398E-09
 -----------------------------------------------------------------------------------------------
   -.894E-13 -.244E-13 0.964E-13   -.252E-15 0.256E-15 0.234E-16   -.278E-16 0.104E-16 -.278E-16   0.148E-15 0.202E-14 -.761E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000         0.000000     -0.000000      0.000000
      3.88570      0.00000      2.37950        -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  =       -10.84436750 eV

  energy  without entropy=      -10.84436750  energy(sigma->0) =      -10.84436750
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2531624E-02-0.253E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  =-0.2676351E+01 0.268E+01


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


    POTLOK:  cpu time    0.0250: real time    0.0252


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


 Steepest descent step on ions:
 trial-energy change:   -0.002532  1 .order   -0.002868   -0.017465    0.011729
  (g-gl).g = 0.175E-01      g.g   = 0.175E-01  gl.gl    = 0.000E+00
 g(Force)  = 0.315E-45   g(Stress)= 0.175E-01 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.59824  (harmonic =   0.59824) maximal distance =0.00000000
 next E    =   -10.847060   (d E  =  -0.00522)


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


    WAVPRE:  cpu time    0.0000: real time    0.0018
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0000: real time    0.0001
    GENKIN:  cpu time    0.0070: real time    0.0075

 real space projection operators:
  total allocation   :        591.19 KBytes
  max/ min on nodes  :        166.31        129.50

    ORTHCH:  cpu time    0.0290: real time    0.0292
     LOOP+:  cpu time    1.4528: real time    1.4631


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


    POTLOK:  cpu time    0.0210: real time    0.0204
    SETDIJ:  cpu time    0.0050: real time    0.0050
     EDDAV:  cpu time    0.3010: real time    0.3025
 BZINTS: Fermi energy:  5.660681;  8.000000 electrons
         Band energy:   5.137759;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0045
    CHARGE:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0000: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.3459: real time    0.3476

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3406326E-02  (-0.3865080E-02)
 number of electron       8.0000001 magnetization       0.0000134
 augmentation part       -0.4569553 magnetization       0.0000198

 Broyden mixing:
  rms(total) = 0.13155E-01    rms(broyden)= 0.13154E-01
  rms(prec ) = 0.47816E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29203090
  Ewald energy   TEWEN  =      -226.91861210
  -Hartree energ DENC   =       -15.42803822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05618198
  PAW double counting   =        73.17779180      -38.18521537
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.13775884
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84776339 eV

  energy without entropy =      -10.84776339  energy(sigma->0) =      -10.84776339


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




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


    POTLOK:  cpu time    0.0200: real time    0.0202
    SETDIJ:  cpu time    0.0050: real time    0.0050
    EDDIAG:  cpu time    0.0420: real time    0.0424
  RMM-DIIS:  cpu time    0.1540: real time    0.1543
    ORTHCH:  cpu time    0.0050: real time    0.0045
 BZINTS: Fermi energy:  5.648821;  8.000000 electrons
         Band energy:   5.038493;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0040: real time    0.0044
    CHARGE:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0010: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2460: real time    0.2458

 eigenvalue-minimisations  :  1392
 total energy-change (2. order) : 0.6899688E-03  (-0.6701624E-04)
 number of electron       8.0000001 magnetization      -0.0000262
 augmentation part       -0.4572525 magnetization      -0.0000318

 Broyden mixing:
  rms(total) = 0.76077E-02    rms(broyden)= 0.76077E-02
  rms(prec ) = 0.27395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1981
  2.1981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29203090
  Ewald energy   TEWEN  =      -226.91861210
  -Hartree energ DENC   =       -15.32166372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.05981637
  PAW double counting   =        73.29895196      -38.30915938
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         5.03849256
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84707342 eV

  energy without entropy =      -10.84707342  energy(sigma->0) =      -10.84707342


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




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


    POTLOK:  cpu time    0.0190: real time    0.0202
    SETDIJ:  cpu time    0.0060: real time    0.0049
    EDDIAG:  cpu time    0.0420: real time    0.0424
  RMM-DIIS:  cpu time    0.1540: real time    0.1540
    ORTHCH:  cpu time    0.0040: real time    0.0044
 BZINTS: Fermi energy:  5.633353;  8.000000 electrons
         Band energy:   4.911536;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0045
    CHARGE:  cpu time    0.0140: real time    0.0140
    MIXING:  cpu time    0.0000: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2440: real time    0.2455

 eigenvalue-minimisations  :  1379
 total energy-change (2. order) : 0.3591629E-03  (-0.4382795E-04)
 number of electron       8.0000001 magnetization       0.0000164
 augmentation part       -0.4580161 magnetization       0.0000308

 Broyden mixing:
  rms(total) = 0.11713E-02    rms(broyden)= 0.11713E-02
  rms(prec ) = 0.22253E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5009
  2.3210  0.6808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29203090
  Ewald energy   TEWEN  =      -226.91861210
  -Hartree energ DENC   =       -15.18631667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06233922
  PAW double counting   =        73.53298915      -38.54870500
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         4.91153594
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84671426 eV

  energy without entropy =      -10.84671426  energy(sigma->0) =      -10.84671426


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




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


    POTLOK:  cpu time    0.0190: real time    0.0216
    SETDIJ:  cpu time    0.0060: real time    0.0050
    EDDIAG:  cpu time    0.0420: real time    0.0424
  RMM-DIIS:  cpu time    0.1010: real time    0.1010
    ORTHCH:  cpu time    0.0040: real time    0.0045
 BZINTS: Fermi energy:  5.633449;  8.000000 electrons
         Band energy:   4.913131;  BLOECHL correction:  0.000000
       DOS:  cpu time    0.0050: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    0.1780: real time    0.1795

 eigenvalue-minimisations  :   731
 total energy-change (2. order) :-0.2205983E-05  (-0.8291044E-06)
 number of electron       8.0000001 magnetization       0.0000164
 augmentation part       -0.4580161 magnetization       0.0000308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         3.29203090
  Ewald energy   TEWEN  =      -226.91861210
  -Hartree energ DENC   =       -15.18730479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -18.06136902
  PAW double counting   =        73.57588883      -38.59318423
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =         4.91313120
  atomic energy  EATOM  =       206.13270273
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84671647 eV

  energy without entropy =      -10.84671647  energy(sigma->0) =      -10.84671647


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.4843       2 -83.4843
 
 
 
 E-fermi :   5.6334     XC(G=0):  -9.3247     alpha+bet :-11.7276


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1994      1.00000
      2       5.6133      1.00000
      3       5.6133      1.00000
      4       5.6133      1.00000
      5       8.1695      0.00000
      6       8.1695      0.00000
      7       8.1695      0.00000
      8       8.7433      0.00000
      9      13.3220      0.00000
     10      13.3220      0.00000
     11      13.4916      0.00000
     12      16.7945      0.00000

 k-point     2 :       0.1250    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.9990      1.00000
      2       4.0225      1.00000
      3       5.3309      1.00000
      4       5.3309      1.00000
      5       8.0552      0.00000
      6       8.5849      0.00000
      7       8.5849      0.00000
      8      10.1432      0.00000
      9      12.8493      0.00000
     10      12.8494      0.00000
     11      14.2669      0.00000
     12      16.2415      0.00000

 k-point     3 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.4148      1.00000
      2       1.7275      1.00000
      3       4.8683      1.00000
      4       4.8683      1.00000
      5       7.5716      0.00000
      6       9.1028      0.00000
      7       9.1028      0.00000
      8      12.3620      0.00000
      9      12.8003      0.00000
     10      12.8003      0.00000
     11      14.5434      0.00000
     12      17.3243      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5406      1.00000
      2      -0.2563      1.00000
      3       4.5456      1.00000
      4       4.5456      1.00000
      5       7.2071      0.00000
      6       9.0661      0.00000
      7       9.0661      0.00000
      8      13.4512      0.00000
      9      14.1518      0.00000
     10      14.1518      0.00000
     11      15.1237      0.00000
     12      19.2330      0.00000

 k-point     5 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -3.9216      1.00000
      2      -1.2539      1.00000
      3       4.4350      1.00000
      4       4.4350      1.00000
      5       7.0789      0.00000
      6       8.9626      0.00000
      7       8.9626      0.00000
      8      13.3162      0.00000
      9      16.1077      0.00000
     10      16.1077      0.00000
     11      16.7942      0.00000
     12      16.8311      0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9315      1.00000
      2       4.2608      1.00000
      3       4.8270      1.00000
      4       4.8270      1.00000
      5       7.6287      0.00000
      6       9.2842      0.00000
      7       9.2842      0.00000
      8       9.8306      0.00000
      9      12.0972      0.00000
     10      13.6202      0.00000
     11      14.5613      0.00000
     12      17.2609      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6690      1.00000
      2       2.9389      1.00000
      3       4.0247      1.00000
      4       5.3235      1.00000
      5       8.5805      0.00000
      6       8.7218      0.00000
      7       8.9438      0.00000
      8      11.0418      0.00000
      9      11.9694      0.00000
     10      13.5780      0.00000
     11      15.2689      0.00000
     12      16.7273      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9731      1.00000
      2       1.0325      1.00000
      3       3.3474      1.00000
      4       4.8520      1.00000
      5       8.2681      0.00000
      6       9.2741      0.00000
      7       9.4486      0.00000
      8      11.8236      0.00000
      9      12.0894      0.00000
     10      15.3579      0.00000
     11      15.5703      0.00000
     12      17.9149      0.00000

 k-point     9 :       0.5000    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -4.0718      1.00000
      2      -0.6824      1.00000
      3       3.1931      1.00000
      4       4.3709      1.00000
      5       7.9252      0.00000
      6       9.2209      0.00000
      7       9.4769      0.00000
      8      13.4400      0.00000
      9      13.6714      0.00000
     10      14.7476      0.00000
     11      16.6892      0.00000
     12      17.8930      0.00000

 k-point    10 :      -0.3750    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -3.8346      1.00000
      2      -1.0435      1.00000
      3       3.3682      1.00000
      4       4.0818      1.00000
      5       7.7760      0.00000
      6       9.1016      0.00000
      7       9.7064      0.00000
      8      12.9171      0.00000
      9      14.5566      0.00000
     10      16.0290      0.00000
     11      17.0136      0.00000
     12      17.1499      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6732      1.00000
      2       0.3864      1.00000
      3       3.8051      1.00000
      4       4.0599      1.00000
      5       7.8413      0.00000
      6       9.2051      0.00000
      7      10.0543      0.00000
      8      11.0525      0.00000
      9      14.8821      0.00000
     10      14.8937      0.00000
     11      15.4023      0.00000
     12      18.8883      0.00000

 k-point    12 :      -0.1250    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -5.4715      1.00000
      2       2.4077      1.00000
      3       4.3247      1.00000
      4       4.3883      1.00000
      5       7.7583      0.00000
      6       9.2368      0.00000
      7      10.0398      0.00000
      8      10.3519      0.00000
      9      12.9719      0.00000
     10      13.7813      0.00000
     11      15.5485      0.00000
     12      17.1102      0.00000

 k-point    13 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1372      1.00000
      2       2.0947      1.00000
      3       3.7651      1.00000
      4       3.7651      1.00000
      5       6.7653      0.00000
      6       8.7493      0.00000
      7      11.3017      0.00000
      8      11.3017      0.00000
      9      13.4790      0.00000
     10      14.5132      0.00000
     11      16.9141      0.00000
     12      18.5295      0.00000

 k-point    14 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1960      1.00000
      2       0.1744      1.00000
      3       1.9454      1.00000
      4       4.3112      1.00000
      5       8.0509      0.00000
      6      10.3610      0.00000
      7      10.6964      0.00000
      8      11.6532      0.00000
      9      12.0673      0.00000
     10      15.1336      0.00000
     11      18.1066      0.00000
     12      18.6417      0.00000

 k-point    15 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3393      1.00000
      2      -0.9593      1.00000
      3       1.7046      1.00000
      4       3.7652      1.00000
      5       7.4696      0.00000
      6      11.0142      0.00000
      7      11.0551      0.00000
      8      12.4958      0.00000
      9      13.5046      0.00000
     10      13.5606      0.00000
     11      18.0915      0.00000
     12      20.2937      0.00000

 k-point    16 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -3.5363      1.00000
      2      -0.7095      1.00000
      3       2.1518      1.00000
      4       3.4541      1.00000
      5       7.1557      0.00000
      6      10.0452      0.00000
      7      11.2582      0.00000
      8      11.4894      0.00000
      9      15.6982      0.00000
     10      16.0727      0.00000
     11      17.6609      0.00000
     12      18.1321      0.00000

 k-point    17 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4409      1.00000
      2       0.6983      1.00000
      3       2.9995      1.00000
      4       3.4522      1.00000
      5       6.9848      0.00000
      6       8.5167      0.00000
      7      11.5206      0.00000
      8      11.8192      0.00000
      9      15.5360      0.00000
     10      15.5809      0.00000
     11      17.1598      0.00000
     12      18.6977      0.00000

 k-point    18 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8491      1.00000
      2      -0.0986      1.00000
      3       3.0613      1.00000
      4       3.0613      1.00000
      5       6.2645      0.00000
      6       7.1900      0.00000
      7      13.5488      0.00000
      8      13.5488      0.00000
      9      15.9952      0.00000
     10      16.0924      0.00000
     11      18.4958      0.00000
     12      18.4962      0.00000

 k-point    19 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5470      1.00000
      2      -1.5499      1.00000
      3       1.4143      1.00000
      4       3.2382      1.00000
      5       6.8482      0.00000
      6       9.7255      0.00000
      7      12.9923      0.00000
      8      13.5286      0.00000
      9      13.6937      0.00000
     10      14.0935      0.00000
     11      20.1119      0.00000
     12      20.3775      0.00000

 k-point    20 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9700      1.00000
      2      -1.1648      1.00000
      3       2.2561      1.00000
      4       2.9861      1.00000
      5       6.5451      0.00000
      6       7.5989      0.00000
      7      13.7861      0.00000
      8      13.8416      0.00000
      9      16.2298      0.00000
     10      16.3316      0.00000
     11      17.8280      0.00000
     12      18.2479      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1321      1.00000
      2      -2.1321      1.00000
      3       2.8198      1.00000
      4       2.8198      1.00000
      5       6.3658      0.00000
      6       6.3658      0.00000
      7      15.5466      0.00000
      8      15.5466      0.00000
      9      16.5199      0.00000
     10      16.5199      0.00000
     11      18.0549      0.00000
     12      18.0549      0.00000

 k-point    22 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.8950      1.00000
      2       1.3453      1.00000
      3       2.9620      1.00000
      4       4.2134      1.00000
      5       8.0565      0.00000
      6       9.4392      0.00000
      7       9.8168      0.00000
      8      11.0533      0.00000
      9      13.3254      0.00000
     10      15.7169      0.00000
     11      16.5773      0.00000
     12      17.6460      0.00000

 k-point    23 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.0258      1.00000
      2      -0.1738      1.00000
      3       2.3581      1.00000
      4       3.7262      1.00000
      5       8.4777      0.00000
      6       9.1430      0.00000
      7      10.5907      0.00000
      8      11.4910      0.00000
      9      14.5432      0.00000
     10      15.2392      0.00000
     11      17.5156      0.00000
     12      18.3602      0.00000

 k-point    24 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.3919      1.00000
      2      -1.0930      1.00000
      3       2.2267      1.00000
      4       3.5033      1.00000
      5       8.6365      0.00000
      6       8.7602      0.00000
      7      11.4593      0.00000
      8      12.6793      0.00000
      9      12.9194      0.00000
     10      16.1208      0.00000
     11      17.1651      0.00000
     12      17.8870      0.00000

 k-point    25 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.1461      1.00000
      2      -0.9042      1.00000
      3       1.4843      1.00000
      4       3.0888      1.00000
      5       8.4781      0.00000
      6      10.1277      0.00000
      7      10.7790      0.00000
      8      12.5758      0.00000
      9      13.3782      0.00000
     10      14.7590      0.00000
     11      19.5485      0.00000
     12      19.7527      0.00000

 k-point    26 :      -0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.8026      1.00000
      2      -1.2620      1.00000
      3       1.6466      1.00000
      4       2.7223      1.00000
      5       8.0089      0.00000
      6       9.8826      0.00000
      7      10.8251      0.00000
      8      12.9642      0.00000
      9      13.9203      0.00000
     10      16.5723      0.00000
     11      17.6837      0.00000
     12      19.7987      0.00000

 k-point    27 :      -0.1250    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.6558      1.00000
      2      -0.3138      1.00000
      3       2.3265      1.00000
      4       2.9182      1.00000
      5       7.5695      0.00000
      6       8.2727      0.00000
      7      11.2976      0.00000
      8      13.5003      0.00000
      9      15.6676      0.00000
     10      15.7222      0.00000
     11      18.2955      0.00000
     12      18.8002      0.00000

 k-point    28 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.0584      1.00000
      2      -2.0584      1.00000
      3       2.2751      1.00000
      4       2.2751      1.00000
      5       7.5999      0.00000
      6       7.5999      0.00000
      7      13.3639      0.00000
      8      13.3639      0.00000
      9      16.0656      0.00000
     10      16.0656      0.00000
     11      18.3324      0.00000
     12      18.3324      0.00000

 k-point    29 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9777      1.00000
      2      -1.9777      1.00000
      3       1.8535      1.00000
      4       1.8535      1.00000
      5       9.8840      0.00000
      6       9.8840      0.00000
      7      10.5437      0.00000
      8      10.5437      0.00000
      9      16.0632      0.00000
     10      16.0632      0.00000
     11      18.4816      0.00000
     12      18.4816      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1983      1.00000
      2       5.6144      1.00000
      3       5.6144      1.00000
      4       5.6145      1.00000
      5       8.1705      0.00000
      6       8.1705      0.00000
      7       8.1705      0.00000
      8       8.7448      0.00000
      9      13.3224      0.00000
     10      13.3224      0.00000
     11      13.4918      0.00000
     12      16.7949      0.00000

 k-point     2 :       0.1250    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.9979      1.00000
      2       4.0237      1.00000
      3       5.3321      1.00000
      4       5.3321      1.00000
      5       8.0563      0.00000
      6       8.5859      0.00000
      7       8.5859      0.00000
      8      10.1446      0.00000
      9      12.8497      0.00000
     10      12.8497      0.00000
     11      14.2673      0.00000
     12      16.2418      0.00000

 k-point     3 :       0.2500    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -5.4137      1.00000
      2       1.7287      1.00000
      3       4.8695      1.00000
      4       4.8695      1.00000
      5       7.5726      0.00000
      6       9.1037      0.00000
      7       9.1037      0.00000
      8      12.3633      0.00000
      9      12.8007      0.00000
     10      12.8007      0.00000
     11      14.5437      0.00000
     12      17.3249      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.5394      1.00000
      2      -0.2551      1.00000
      3       4.5469      1.00000
      4       4.5469      1.00000
      5       7.2081      0.00000
      6       9.0669      0.00000
      7       9.0669      0.00000
      8      13.4517      0.00000
      9      14.1523      0.00000
     10      14.1523      0.00000
     11      15.1246      0.00000
     12      19.2336      0.00000

 k-point     5 :       0.5000    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -3.9204      1.00000
      2      -1.2528      1.00000
      3       4.4363      1.00000
      4       4.4363      1.00000
      5       7.0799      0.00000
      6       8.9634      0.00000
      7       8.9634      0.00000
      8      13.3165      0.00000
      9      16.1079      0.00000
     10      16.1079      0.00000
     11      16.7941      0.00000
     12      16.8319      0.00000

 k-point     6 :       0.0000    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.9303      1.00000
      2       4.2620      1.00000
      3       4.8281      1.00000
      4       4.8281      1.00000
      5       7.6296      0.00000
      6       9.2852      0.00000
      7       9.2852      0.00000
      8       9.8320      0.00000
      9      12.0977      0.00000
     10      13.6206      0.00000
     11      14.5617      0.00000
     12      17.2613      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -5.6679      1.00000
      2       2.9401      1.00000
      3       4.0258      1.00000
      4       5.3247      1.00000
      5       8.5817      0.00000
      6       8.7228      0.00000
      7       8.9447      0.00000
      8      11.0429      0.00000
      9      11.9697      0.00000
     10      13.5786      0.00000
     11      15.2693      0.00000
     12      16.7276      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.9720      1.00000
      2       1.0337      1.00000
      3       3.3485      1.00000
      4       4.8532      1.00000
      5       8.2691      0.00000
      6       9.2751      0.00000
      7       9.4494      0.00000
      8      11.8245      0.00000
      9      12.0898      0.00000
     10      15.3584      0.00000
     11      15.5710      0.00000
     12      17.9154      0.00000

 k-point     9 :       0.5000    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -4.0706      1.00000
      2      -0.6813      1.00000
      3       3.1943      1.00000
      4       4.3722      1.00000
      5       7.9261      0.00000
      6       9.2217      0.00000
      7       9.4777      0.00000
      8      13.4408      0.00000
      9      13.6719      0.00000
     10      14.7481      0.00000
     11      16.6897      0.00000
     12      17.8938      0.00000

 k-point    10 :      -0.3750    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -3.8334      1.00000
      2      -1.0424      1.00000
      3       3.3694      1.00000
      4       4.0830      1.00000
      5       7.7769      0.00000
      6       9.1025      0.00000
      7       9.7072      0.00000
      8      12.9179      0.00000
      9      14.5570      0.00000
     10      16.0294      0.00000
     11      17.0144      0.00000
     12      17.1506      0.00000

 k-point    11 :      -0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1      -4.6721      1.00000
      2       0.3876      1.00000
      3       3.8063      1.00000
      4       4.0610      1.00000
      5       7.8421      0.00000
      6       9.2061      0.00000
      7      10.0551      0.00000
      8      11.0532      0.00000
      9      14.8825      0.00000
     10      14.8943      0.00000
     11      15.4031      0.00000
     12      18.8851      0.00000

 k-point    12 :      -0.1250    0.1250   -0.0000
  band No.  band energies     occupation 
      1      -5.4704      1.00000
      2       2.4089      1.00000
      3       4.3259      1.00000
      4       4.3895      1.00000
      5       7.7592      0.00000
      6       9.2380      0.00000
      7      10.0408      0.00000
      8      10.3526      0.00000
      9      12.9729      0.00000
     10      13.7817      0.00000
     11      15.5490      0.00000
     12      17.1105      0.00000

 k-point    13 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.1361      1.00000
      2       2.0960      1.00000
      3       3.7663      1.00000
      4       3.7663      1.00000
      5       6.7661      0.00000
      6       8.7499      0.00000
      7      11.3027      0.00000
      8      11.3027      0.00000
      9      13.4802      0.00000
     10      14.5135      0.00000
     11      16.9146      0.00000
     12      18.5298      0.00000

 k-point    14 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.1948      1.00000
      2       0.1756      1.00000
      3       1.9464      1.00000
      4       4.3125      1.00000
      5       8.0518      0.00000
      6      10.3620      0.00000
      7      10.6972      0.00000
      8      11.6543      0.00000
      9      12.0677      0.00000
     10      15.1344      0.00000
     11      18.1071      0.00000
     12      18.6421      0.00000

 k-point    15 :      -0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.3380      1.00000
      2      -0.9581      1.00000
      3       1.7057      1.00000
      4       3.7664      1.00000
      5       7.4703      0.00000
      6      11.0150      0.00000
      7      11.0559      0.00000
      8      12.4967      0.00000
      9      13.5056      0.00000
     10      13.5610      0.00000
     11      18.0918      0.00000
     12      20.3050      0.00000

 k-point    16 :      -0.2500    0.2500   -0.0000
  band No.  band energies     occupation 
      1      -3.5351      1.00000
      2      -0.7083      1.00000
      3       2.1529      1.00000
      4       3.4553      1.00000
      5       7.1564      0.00000
      6      10.0459      0.00000
      7      11.2592      0.00000
      8      11.4902      0.00000
      9      15.6990      0.00000
     10      16.0732      0.00000
     11      17.6614      0.00000
     12      18.1331      0.00000

 k-point    17 :      -0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1      -4.4397      1.00000
      2       0.6996      1.00000
      3       3.0006      1.00000
      4       3.4534      1.00000
      5       6.9855      0.00000
      6       8.5174      0.00000
      7      11.5216      0.00000
      8      11.8201      0.00000
      9      15.5364      0.00000
     10      15.5821      0.00000
     11      17.1603      0.00000
     12      18.6981      0.00000

 k-point    18 :       0.0000    0.3750   -0.0000
  band No.  band energies     occupation 
      1      -3.8479      1.00000
      2      -0.0973      1.00000
      3       3.0624      1.00000
      4       3.0624      1.00000
      5       6.2652      0.00000
      6       7.1906      0.00000
      7      13.5498      0.00000
      8      13.5498      0.00000
      9      15.9956      0.00000
     10      16.0937      0.00000
     11      18.4962      0.00000
     12      18.4963      0.00000

 k-point    19 :      -0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.5458      1.00000
      2      -1.5487      1.00000
      3       1.4153      1.00000
      4       3.2394      1.00000
      5       6.8489      0.00000
      6       9.7262      0.00000
      7      12.9934      0.00000
      8      13.5293      0.00000
      9      13.6949      0.00000
     10      14.0938      0.00000
     11      20.1131      0.00000
     12      20.3776      0.00000

 k-point    20 :      -0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1      -2.9688      1.00000
      2      -1.1636      1.00000
      3       2.2572      1.00000
      4       2.9872      1.00000
      5       6.5457      0.00000
      6       7.5996      0.00000
      7      13.7870      0.00000
      8      13.8426      0.00000
      9      16.2307      0.00000
     10      16.3320      0.00000
     11      17.8284      0.00000
     12      18.2491      0.00000

 k-point    21 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -2.1309      1.00000
      2      -2.1309      1.00000
      3       2.8210      1.00000
      4       2.8210      1.00000
      5       6.3664      0.00000
      6       6.3664      0.00000
      7      15.5479      0.00000
      8      15.5479      0.00000
      9      16.5200      0.00000
     10      16.5200      0.00000
     11      18.0552      0.00000
     12      18.0554      0.00000

 k-point    22 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.8938      1.00000
      2       1.3465      1.00000
      3       2.9631      1.00000
      4       4.2146      1.00000
      5       8.0574      0.00000
      6       9.4403      0.00000
      7       9.8174      0.00000
      8      11.0543      0.00000
      9      13.3261      0.00000
     10      15.7177      0.00000
     11      16.5780      0.00000
     12      17.6462      0.00000

 k-point    23 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1      -4.0246      1.00000
      2      -0.1726      1.00000
      3       2.3592      1.00000
      4       3.7274      1.00000
      5       8.4785      0.00000
      6       9.1438      0.00000
      7      10.5915      0.00000
      8      11.4919      0.00000
      9      14.5439      0.00000
     10      15.2400      0.00000
     11      17.5159      0.00000
     12      18.3611      0.00000

 k-point    24 :      -0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1      -3.3907      1.00000
      2      -1.0918      1.00000
      3       2.2278      1.00000
      4       3.5044      1.00000
      5       8.6375      0.00000
      6       8.7608      0.00000
      7      11.4602      0.00000
      8      12.6799      0.00000
      9      12.9204      0.00000
     10      16.1212      0.00000
     11      17.1659      0.00000
     12      17.8875      0.00000

 k-point    25 :      -0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.1449      1.00000
      2      -0.9030      1.00000
      3       1.4853      1.00000
      4       3.0899      1.00000
      5       8.4789      0.00000
      6      10.1285      0.00000
      7      10.7798      0.00000
      8      12.5766      0.00000
      9      13.3792      0.00000
     10      14.7597      0.00000
     11      19.5490      0.00000
     12      19.7537      0.00000

 k-point    26 :      -0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1      -2.8013      1.00000
      2      -1.2608      1.00000
      3       1.6476      1.00000
      4       2.7234      1.00000
      5       8.0096      0.00000
      6       9.8832      0.00000
      7      10.8261      0.00000
      8      12.9651      0.00000
      9      13.9210      0.00000
     10      16.5730      0.00000
     11      17.6845      0.00000
     12      19.7991      0.00000

 k-point    27 :      -0.1250    0.2500    0.1250
  band No.  band energies     occupation 
      1      -3.6546      1.00000
      2      -0.3125      1.00000
      3       2.3275      1.00000
      4       2.9193      1.00000
      5       7.5703      0.00000
      6       8.2733      0.00000
      7      11.2985      0.00000
      8      13.5012      0.00000
      9      15.6683      0.00000
     10      15.7229      0.00000
     11      18.2965      0.00000
     12      18.8005      0.00000

 k-point    28 :      -0.1250    0.3750    0.1250
  band No.  band energies     occupation 
      1      -2.0572      1.00000
      2      -2.0572      1.00000
      3       2.2762      1.00000
      4       2.2762      1.00000
      5       7.6006      0.00000
      6       7.6006      0.00000
      7      13.3648      0.00000
      8      13.3648      0.00000
      9      16.0663      0.00000
     10      16.0663      0.00000
     11      18.3331      0.00000
     12      18.3331      0.00000

 k-point    29 :      -0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1      -1.9765      1.00000
      2      -1.9764      1.00000
      3       1.8545      1.00000
      4       1.8545      1.00000
      5       9.8846      0.00000
      6       9.8846      0.00000
      7      10.5447      0.00000
      8      10.5448      0.00000
      9      16.0640      0.00000
     10      16.0640      0.00000
     11      18.4824      0.00000
     12      18.4824      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 18.436  -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.001   0.006  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   4.180   0.000  -0.000  -0.004  -0.000   0.000
  0.000  -0.000   0.000   4.180  -0.000  -0.000  -0.004   0.000
  0.000  -0.000  -0.000  -0.000   4.180   0.000   0.000  -0.004
 -0.000   0.000  -0.004  -0.000   0.000   0.005   0.000  -0.000
 -0.000   0.000  -0.000  -0.004   0.000   0.000   0.005  -0.000
 -0.000   0.000   0.000   0.000  -0.004  -0.000  -0.000   0.005
 pseudopotential strength for first ion, spin component:           2
 18.438  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.001   0.006  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   4.181  -0.000  -0.000  -0.004   0.000   0.000
 -0.000   0.000  -0.000   4.181   0.000   0.000  -0.004  -0.000
 -0.000   0.000  -0.000   0.000   4.181   0.000  -0.000  -0.004
 -0.000   0.000  -0.004   0.000   0.000   0.005   0.000  -0.000
  0.000  -0.000   0.000  -0.004  -0.000   0.000   0.005   0.000
  0.000  -0.000   0.000  -0.000  -0.004  -0.000   0.000   0.005
 total augmentation occupancy for first ion, spin component:           1
  1.494  -0.762  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.762   0.748   0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   1.017   0.000   0.000  -0.548  -0.000  -0.000
  0.000   0.000   0.000   1.017   0.000  -0.000  -0.548  -0.000
  0.000   0.000   0.000   0.000   1.017  -0.000  -0.000  -0.548
  0.000   0.000  -0.548  -0.000  -0.000   0.350   0.000   0.000
 -0.000  -0.000  -0.000  -0.548  -0.000   0.000   0.350   0.000
 -0.000   0.000  -0.000  -0.000  -0.548   0.000   0.000   0.350
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.750   0.928   0.000   1.679
  2        0.750   0.928   0.000   1.679
------------------------------------------------
tot        1.501   1.857   0.000   3.358
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 
    CHARGE:  cpu time    0.0130: real time    0.0141
    FORLOC:  cpu time    0.0010: real time    0.0004
    FORNL :  cpu time    0.0820: real time    0.0817
    STRESS:  cpu time    0.2450: real time    0.2455
    FORCOR:  cpu time    0.0200: real time    0.0201
    FORHAR:  cpu time    0.0020: real time    0.0023
    MIXING:  cpu time    0.0010: real time    0.0005
    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     3.29203     3.29203     3.29203
  Ewald     -75.63960   -75.63954   -75.63957     0.00000     0.00002     0.00000
  Hartree     5.06319     5.06319     5.06319     0.00000     0.00001     0.00000
  E(xc)     -25.24643   -25.24643   -25.24643     0.00000     0.00000     0.00000
  Local     -29.52146   -29.52152   -29.52150     0.00000    -0.00004     0.00000
  n-local    76.54131    76.88465    78.88151     1.26672    -3.50694     0.06123
  augment   -11.64176   -11.64176   -11.64175    -0.00000     0.00000    -0.00000
  Kinetic    53.92847    56.53208    58.30781     0.55941    -2.75025     1.78372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00209    -0.00209    -0.00209    -0.00000    -0.00000    -0.00000
  in kB      -0.08173    -0.08173    -0.08173    -0.00000    -0.00000    -0.00000
  external pressure =       -0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       40.90
      direct lattice vectors                 reciprocal lattice vectors
     3.867422090  0.000000000  0.000000000     0.258570173 -0.149285514 -0.105560720
     1.933711045  3.349286774  0.000000015    -0.000000000  0.298571028  0.211121439
    -0.000000000 -2.232855821  3.157737376    -0.000000000 -0.000000001  0.316682446

  length of vectors
     3.867422090  3.867422954  3.867421681     0.316682435  0.365673244  0.316682446


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.590E-08 0.592E-05 -.503E-07   0.103E-13 -.101E-04 0.757E-07   -.278E-16 -.173E-16 -.486E-16   -.551E-09 0.915E-09 -.454E-09
   0.590E-08 -.592E-05 0.503E-07   -.104E-13 0.101E-04 -.757E-07   0.486E-16 0.347E-17 0.173E-16   0.551E-09 -.915E-09 0.454E-09
 -----------------------------------------------------------------------------------------------
   -.847E-13 -.211E-13 0.103E-12   -.290E-16 0.223E-15 0.102E-15   0.208E-16 -.139E-16 -.312E-16   0.585E-15 0.170E-14 -.318E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000     -0.00000        -0.000000      0.000000     -0.000000
      3.86742      0.00000      2.36830         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  =       -10.84671647 eV

  energy  without entropy=      -10.84671647  energy(sigma->0) =      -10.84671647
 
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Energy = 0.2348965E-02-0.235E-02
 d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00]  d Ewald  = 0.1067669E+01-0.107E+01


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


    POTLOK:  cpu time    0.0250: real time    0.0252


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




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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    1.4118: real time    1.4193
    4ORBIT:  cpu time    0.0000: real time    0.0005
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.750   0.928   0.000   1.679
  2        0.750   0.928   0.000   1.679
------------------------------------------------
tot        1.501   1.857   0.000   3.358
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.000   0.000   0.000   0.000
  2        0.000   0.000   0.000   0.000
------------------------------------------------
tot        0.000   0.000   0.000   0.000
 
 BZINTS: Fermi energy:  5.633449;  8.000000 electrons
         Band energy:   4.913131;  BLOECHL correction:  0.000000

 total amount of memory used by VASP on root node    33533. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:        379. kBytes
   fftplans  :        700. kBytes
   grid      :       1647. kBytes
   one-center:          6. kBytes
   wavefun   :        801. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        7.981
                            User time (sec):        7.710
                          System time (sec):        0.271
                         Elapsed time (sec):        8.552
  
                   Maximum memory used (kb):       29160.
                   Average memory used (kb):           0.
  
                          Minor page faults:         8523
                          Major page faults:            0
                 Voluntary context switches:        27636
