 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.25  10:38:19
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


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


 INCAR:
   SYSTEM = cu-primitive-mesh13
   ENCUT = 550
   PREC = Accurate
   EDIFF = 1E-6
   EDIFFG = -0.02
   IBRION = -1
   NSW = 0
   ISIF = 2
   ISMEAR = 0
   SIGMA = 0.05
   LREAL = .FALSE.
   LASPH = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NELM = 150
   ALGO = Normal
   ISYM = 2
   LORBIT = 11
   NEDOS = 2001
   NBANDS = 16

 POTCAR:    PAW_PBE Cu 22Jun2005                  
 POTCAR:    PAW_PBE Cu 22Jun2005                  
   SHA256 =  0e71e558f37a4e8407882b4609ceaae59938afaad9ced71dfe8490308a0ab630 Cu/POTCAR             
   COPYR  = (c) Copyright 22Jun2005 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  1390.9808 eV,  102.2342 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu 22Jun2005                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    2.000    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    2.300    outmost cutoff radius                                                       
   RWIGS  =    2.200; RWIGS  =    1.164    wigner-seitz radius (au A)                               
   ENMAX  =  295.446; ENMIN  =  221.585 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  586.980                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.344    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.302    radius for radial grids                                                     
   RDEPT  =    1.771    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2468   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     4  1  0.50        -4.0817   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     2     -5.0393973     23  2.200                                                                 
     2     10.8846608     23  2.200                                                                 
     0     -4.6097109     23  2.200                                                                 
     0      8.2520465     23  2.200                                                                 
     1     -2.7211652     23  2.200                                                                 
     1     21.7055443     23  2.200                                                                 
     3      2.7211652     23  2.300                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            2  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            6
   number of lm-projection operators is LMMAX =           18
 
  PAW_PBE Cu 22Jun2005                  :
 energy of atom  1       EATOM=-1390.9808
 kinetic energy error for atom=    0.0036 (will be added to EATOM!!)
 
 
 POSCAR: Cu
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   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-
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     3.6350223440
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   1.8175111720,   1.8175111720)
 A2 = (   1.8175111720,   0.0000000000,   1.8175111720)
 A3 = (   1.8175111720,   1.8175111720,   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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry O_h .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine 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 48 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry O_h .


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


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

                                     Primitive cell                                     

  volume of cell :      12.0077

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  1.817511172  1.817511172    -0.275101473  0.275101473  0.275101473
     1.817511172  0.000000000  1.817511172     0.275101473 -0.275101473  0.275101473
     1.817511172  1.817511172  0.000000000     0.275101473  0.275101473 -0.275101473

  length of vectors
     2.570348949  2.570348949  2.570348949     0.476489728  0.476489728  0.476489728

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1

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

 
 
 KPOINTS: Gamma mesh                              

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   13   13   13

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.021161652  0.021161652  0.021161652     0.076923077  0.000000000  0.000000000
     0.021161652 -0.021161652  0.021161652     0.000000000  0.076923077 -0.000000000
     0.021161652  0.021161652 -0.021161652    -0.000000000 -0.000000000  0.076923077

  Length of vectors
     0.036653056  0.036653056  0.036653056

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     84 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.076923  0.000000  0.000000      8.000000
  0.153846  0.000000  0.000000      8.000000
  0.230769  0.000000  0.000000      8.000000
  0.307692  0.000000  0.000000      8.000000
  0.384615  0.000000  0.000000      8.000000
  0.461538  0.000000  0.000000      8.000000
  0.076923  0.076923  0.000000      6.000000
  0.153846  0.076923  0.000000     24.000000
  0.230769  0.076923  0.000000     24.000000
  0.307692  0.076923  0.000000     24.000000
  0.384615  0.076923  0.000000     24.000000
  0.461538  0.076923  0.000000     24.000000
 -0.461538  0.076923  0.000000     24.000000
 -0.384615  0.076923  0.000000     24.000000
 -0.307692  0.076923  0.000000     24.000000
 -0.230769  0.076923  0.000000     24.000000
 -0.153846  0.076923  0.000000     24.000000
 -0.076923  0.076923  0.000000     12.000000
  0.153846  0.153846  0.000000      6.000000
  0.230769  0.153846  0.000000     24.000000
  0.307692  0.153846  0.000000     24.000000
  0.384615  0.153846  0.000000     24.000000
  0.461538  0.153846  0.000000     24.000000
 -0.461538  0.153846  0.000000     24.000000
 -0.384615  0.153846  0.000000     24.000000
 -0.307692  0.153846  0.000000     24.000000
 -0.230769  0.153846  0.000000     24.000000
 -0.153846  0.153846  0.000000     12.000000
  0.230769  0.230769  0.000000      6.000000
  0.307692  0.230769  0.000000     24.000000
  0.384615  0.230769  0.000000     24.000000
  0.461538  0.230769  0.000000     24.000000
 -0.461538  0.230769  0.000000     24.000000
 -0.384615  0.230769  0.000000     24.000000
 -0.307692  0.230769  0.000000     24.000000
 -0.230769  0.230769  0.000000     12.000000
  0.307692  0.307692  0.000000      6.000000
  0.384615  0.307692  0.000000     24.000000
  0.461538  0.307692  0.000000     24.000000
 -0.461538  0.307692  0.000000     24.000000
 -0.384615  0.307692  0.000000     24.000000
 -0.307692  0.307692  0.000000     12.000000
  0.384615  0.384615  0.000000      6.000000
  0.461538  0.384615  0.000000     24.000000
 -0.461538  0.384615  0.000000     24.000000
 -0.384615  0.384615  0.000000     12.000000
  0.461538  0.461538  0.000000      6.000000
 -0.461538  0.461538  0.000000     12.000000
  0.230769  0.153846  0.076923     24.000000
  0.307692  0.153846  0.076923     48.000000
  0.384615  0.153846  0.076923     48.000000
  0.461538  0.153846  0.076923     48.000000
 -0.461538  0.153846  0.076923     48.000000
  0.307692  0.230769  0.076923     24.000000
  0.384615  0.230769  0.076923     48.000000
  0.461538  0.230769  0.076923     48.000000
 -0.461538  0.230769  0.076923     48.000000
 -0.384615  0.230769  0.076923     48.000000
 -0.307692  0.230769  0.076923     48.000000
 -0.230769  0.230769  0.076923     48.000000
 -0.153846  0.230769  0.076923     24.000000
  0.384615  0.307692  0.076923     24.000000
  0.461538  0.307692  0.076923     48.000000
 -0.461538  0.307692  0.076923     48.000000
 -0.384615  0.307692  0.076923     48.000000
 -0.307692  0.307692  0.076923     48.000000
 -0.230769  0.307692  0.076923     24.000000
  0.461538  0.384615  0.076923     24.000000
 -0.461538  0.384615  0.076923     48.000000
 -0.384615  0.384615  0.076923     48.000000
 -0.307692  0.384615  0.076923     24.000000
 -0.461538  0.461538  0.076923     24.000000
 -0.384615  0.461538  0.076923     24.000000
  0.461538  0.307692  0.153846     24.000000
 -0.461538  0.307692  0.153846     48.000000
 -0.384615  0.307692  0.153846     48.000000
 -0.461538  0.384615  0.153846     24.000000
 -0.384615  0.384615  0.153846     48.000000
 -0.307692  0.384615  0.153846     48.000000
 -0.230769  0.384615  0.153846     24.000000
 -0.384615  0.461538  0.153846     24.000000
 -0.307692  0.461538  0.153846     24.000000
 -0.307692  0.461538  0.230769     24.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.021162  0.021162  0.021162      8.000000
 -0.042323  0.042323  0.042323      8.000000
 -0.063485  0.063485  0.063485      8.000000
 -0.084647  0.084647  0.084647      8.000000
 -0.105808  0.105808  0.105808      8.000000
 -0.126970  0.126970  0.126970      8.000000
  0.000000  0.000000  0.042323      6.000000
 -0.021162  0.021162  0.063485     24.000000
 -0.042323  0.042323  0.084647     24.000000
 -0.063485  0.063485  0.105808     24.000000
 -0.084647  0.084647  0.126970     24.000000
 -0.105808  0.105808  0.148132     24.000000
  0.148132 -0.148132 -0.105808     24.000000
  0.126970 -0.126970 -0.084647     24.000000
  0.105808 -0.105808 -0.063485     24.000000
  0.084647 -0.084647 -0.042323     24.000000
  0.063485 -0.063485 -0.021162     24.000000
  0.042323 -0.042323  0.000000     12.000000
  0.000000  0.000000  0.084647      6.000000
 -0.021162  0.021162  0.105808     24.000000
 -0.042323  0.042323  0.126970     24.000000
 -0.063485  0.063485  0.148132     24.000000
 -0.084647  0.084647  0.169293     24.000000
  0.169293 -0.169293 -0.084647     24.000000
  0.148132 -0.148132 -0.063485     24.000000
  0.126970 -0.126970 -0.042323     24.000000
  0.105808 -0.105808 -0.021162     24.000000
  0.084647 -0.084647  0.000000     12.000000
  0.000000  0.000000  0.126970      6.000000
 -0.021162  0.021162  0.148132     24.000000
 -0.042323  0.042323  0.169293     24.000000
 -0.063485  0.063485  0.190455     24.000000
  0.190455 -0.190455 -0.063485     24.000000
  0.169293 -0.169293 -0.042323     24.000000
  0.148132 -0.148132 -0.021162     24.000000
  0.126970 -0.126970  0.000000     12.000000
  0.000000  0.000000  0.169293      6.000000
 -0.021162  0.021162  0.190455     24.000000
 -0.042323  0.042323  0.211617     24.000000
  0.211617 -0.211617 -0.042323     24.000000
  0.190455 -0.190455 -0.021162     24.000000
  0.169293 -0.169293  0.000000     12.000000
  0.000000  0.000000  0.211617      6.000000
 -0.021162  0.021162  0.232778     24.000000
  0.232778 -0.232778 -0.021162     24.000000
  0.211617 -0.211617  0.000000     12.000000
  0.000000  0.000000  0.253940      6.000000
  0.253940 -0.253940  0.000000     12.000000
  0.000000  0.042323  0.084647     24.000000
 -0.021162  0.063485  0.105808     48.000000
 -0.042323  0.084647  0.126970     48.000000
 -0.063485  0.105808  0.148132     48.000000
  0.190455 -0.148132 -0.105808     48.000000
  0.000000  0.042323  0.126970     24.000000
 -0.021162  0.063485  0.148132     48.000000
 -0.042323  0.084647  0.169293     48.000000
  0.211617 -0.169293 -0.084647     48.000000
  0.190455 -0.148132 -0.063485     48.000000
  0.169293 -0.126970 -0.042323     48.000000
  0.148132 -0.105808 -0.021162     48.000000
  0.126970 -0.084647  0.000000     24.000000
  0.000000  0.042323  0.169293     24.000000
 -0.021162  0.063485  0.190455     48.000000
  0.232778 -0.190455 -0.063485     48.000000
  0.211617 -0.169293 -0.042323     48.000000
  0.190455 -0.148132 -0.021162     48.000000
  0.169293 -0.126970 -0.000000     24.000000
  0.000000  0.042323  0.211617     24.000000
  0.253940 -0.211617 -0.042323     48.000000
  0.232778 -0.190455 -0.021162     48.000000
  0.211617 -0.169293  0.000000     24.000000
  0.275101 -0.232778 -0.021162     24.000000
  0.253940 -0.211617 -0.000000     24.000000
  0.000000  0.084647  0.169293     24.000000
  0.253940 -0.169293 -0.084647     48.000000
  0.232778 -0.148132 -0.063485     48.000000
  0.275101 -0.190455 -0.063485     24.000000
  0.253940 -0.169293 -0.042323     48.000000
  0.232778 -0.148132 -0.021162     48.000000
  0.211617 -0.126970  0.000000     24.000000
  0.275101 -0.190455 -0.021162     24.000000
  0.253940 -0.169293  0.000000     24.000000
  0.275101 -0.148132 -0.021162     24.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     84   k-points in BZ     NKDIM =     84   number of bands    NBANDS=     16
   number of dos      NEDOS =   2001   number of ions     NIONS =      1
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   8000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19495
   dimension x,y,z NGX =    20 NGY =   20 NGZ =   20
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=   40
   support grid    NGXF=    40 NGYF=   40 NGZF=   40
   ions per type =               1
   NGX,Y,Z   is equivalent  to a cutoff of  12.94, 12.94, 12.94 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.87, 25.87, 25.87 a.u.

 SYSTEM =  cu-primitive-mesh13                     
 POSCAR =  Cu                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  550.0 eV  40.42 Ry    6.36 a.u.   4.92  4.92  4.92*2*pi/ulx,y,z
   ENINI  =  550.0     initial cutoff
   ENAUG  =  587.0 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   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 = 0.13E+47 mass=  -0.151E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55
  Ionic Valenz
   ZVAL   =  11.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      11.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.01        81.03
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.589957  3.004583 34.395017  2.527962
  Thomas-Fermi vector in A             =   2.688726
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     11    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            10
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      550.00
  volume of cell :       12.01
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.817511172  1.817511172    -0.275101473  0.275101473  0.275101473
     1.817511172  0.000000000  1.817511172     0.275101473 -0.275101473  0.275101473
     1.817511172  1.817511172  0.000000000     0.275101473  0.275101473 -0.275101473

  length of vectors
     2.570348949  2.570348949  2.570348949     0.476489728  0.476489728  0.476489728


 
 k-points in units of 2pi/SCALE and weight: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.000
  -0.02116165  0.02116165  0.02116165       0.004
  -0.04232330  0.04232330  0.04232330       0.004
  -0.06348496  0.06348496  0.06348496       0.004
  -0.08464661  0.08464661  0.08464661       0.004
  -0.10580826  0.10580826  0.10580826       0.004
  -0.12696991  0.12696991  0.12696991       0.004
   0.00000000  0.00000000  0.04232330       0.003
  -0.02116165  0.02116165  0.06348496       0.011
  -0.04232330  0.04232330  0.08464661       0.011
  -0.06348496  0.06348496  0.10580826       0.011
  -0.08464661  0.08464661  0.12696991       0.011
  -0.10580826  0.10580826  0.14813156       0.011
   0.14813156 -0.14813156 -0.10580826       0.011
   0.12696991 -0.12696991 -0.08464661       0.011
   0.10580826 -0.10580826 -0.06348496       0.011
   0.08464661 -0.08464661 -0.04232330       0.011
   0.06348496 -0.06348496 -0.02116165       0.011
   0.04232330 -0.04232330  0.00000000       0.005
   0.00000000  0.00000000  0.08464661       0.003
  -0.02116165  0.02116165  0.10580826       0.011
  -0.04232330  0.04232330  0.12696991       0.011
  -0.06348496  0.06348496  0.14813156       0.011
  -0.08464661  0.08464661  0.16929321       0.011
   0.16929321 -0.16929321 -0.08464661       0.011
   0.14813156 -0.14813156 -0.06348496       0.011
   0.12696991 -0.12696991 -0.04232330       0.011
   0.10580826 -0.10580826 -0.02116165       0.011
   0.08464661 -0.08464661  0.00000000       0.005
   0.00000000  0.00000000  0.12696991       0.003
  -0.02116165  0.02116165  0.14813156       0.011
  -0.04232330  0.04232330  0.16929321       0.011
  -0.06348496  0.06348496  0.19045487       0.011
   0.19045487 -0.19045487 -0.06348496       0.011
   0.16929321 -0.16929321 -0.04232330       0.011
   0.14813156 -0.14813156 -0.02116165       0.011
   0.12696991 -0.12696991  0.00000000       0.005
   0.00000000  0.00000000  0.16929321       0.003
  -0.02116165  0.02116165  0.19045487       0.011
  -0.04232330  0.04232330  0.21161652       0.011
   0.21161652 -0.21161652 -0.04232330       0.011
   0.19045487 -0.19045487 -0.02116165       0.011
   0.16929321 -0.16929321  0.00000000       0.005
   0.00000000  0.00000000  0.21161652       0.003
  -0.02116165  0.02116165  0.23277817       0.011
   0.23277817 -0.23277817 -0.02116165       0.011
   0.21161652 -0.21161652  0.00000000       0.005
   0.00000000  0.00000000  0.25393982       0.003
   0.25393982 -0.25393982  0.00000000       0.005
   0.00000000  0.04232330  0.08464661       0.011
  -0.02116165  0.06348496  0.10580826       0.022
  -0.04232330  0.08464661  0.12696991       0.022
  -0.06348496  0.10580826  0.14813156       0.022
   0.19045487 -0.14813156 -0.10580826       0.022
   0.00000000  0.04232330  0.12696991       0.011
  -0.02116165  0.06348496  0.14813156       0.022
  -0.04232330  0.08464661  0.16929321       0.022
   0.21161652 -0.16929321 -0.08464661       0.022
   0.19045487 -0.14813156 -0.06348496       0.022
   0.16929321 -0.12696991 -0.04232330       0.022
   0.14813156 -0.10580826 -0.02116165       0.022
   0.12696991 -0.08464661  0.00000000       0.011
   0.00000000  0.04232330  0.16929321       0.011
  -0.02116165  0.06348496  0.19045487       0.022
   0.23277817 -0.19045487 -0.06348496       0.022
   0.21161652 -0.16929321 -0.04232330       0.022
   0.19045487 -0.14813156 -0.02116165       0.022
   0.16929321 -0.12696991 -0.00000000       0.011
   0.00000000  0.04232330  0.21161652       0.011
   0.25393982 -0.21161652 -0.04232330       0.022
   0.23277817 -0.19045487 -0.02116165       0.022
   0.21161652 -0.16929321  0.00000000       0.011
   0.27510147 -0.23277817 -0.02116165       0.011
   0.25393982 -0.21161652 -0.00000000       0.011
   0.00000000  0.08464661  0.16929321       0.011
   0.25393982 -0.16929321 -0.08464661       0.022
   0.23277817 -0.14813156 -0.06348496       0.022
   0.27510147 -0.19045487 -0.06348496       0.011
   0.25393982 -0.16929321 -0.04232330       0.022
   0.23277817 -0.14813156 -0.02116165       0.022
   0.21161652 -0.12696991  0.00000000       0.011
   0.27510147 -0.19045487 -0.02116165       0.011
   0.25393982 -0.16929321  0.00000000       0.011
   0.27510147 -0.14813156 -0.02116165       0.011
 
 k-points in reciprocal lattice and weights: Gamma mesh                              
   0.00000000  0.00000000  0.00000000       0.000
   0.07692308  0.00000000  0.00000000       0.004
   0.15384615  0.00000000  0.00000000       0.004
   0.23076923  0.00000000  0.00000000       0.004
   0.30769231  0.00000000  0.00000000       0.004
   0.38461538  0.00000000  0.00000000       0.004
   0.46153846  0.00000000  0.00000000       0.004
   0.07692308  0.07692308  0.00000000       0.003
   0.15384615  0.07692308  0.00000000       0.011
   0.23076923  0.07692308  0.00000000       0.011
   0.30769231  0.07692308  0.00000000       0.011
   0.38461538  0.07692308  0.00000000       0.011
   0.46153846  0.07692308  0.00000000       0.011
  -0.46153846  0.07692308  0.00000000       0.011
  -0.38461538  0.07692308  0.00000000       0.011
  -0.30769231  0.07692308  0.00000000       0.011
  -0.23076923  0.07692308  0.00000000       0.011
  -0.15384615  0.07692308  0.00000000       0.011
  -0.07692308  0.07692308  0.00000000       0.005
   0.15384615  0.15384615  0.00000000       0.003
   0.23076923  0.15384615  0.00000000       0.011
   0.30769231  0.15384615  0.00000000       0.011
   0.38461538  0.15384615  0.00000000       0.011
   0.46153846  0.15384615  0.00000000       0.011
  -0.46153846  0.15384615  0.00000000       0.011
  -0.38461538  0.15384615  0.00000000       0.011
  -0.30769231  0.15384615  0.00000000       0.011
  -0.23076923  0.15384615  0.00000000       0.011
  -0.15384615  0.15384615  0.00000000       0.005
   0.23076923  0.23076923  0.00000000       0.003
   0.30769231  0.23076923  0.00000000       0.011
   0.38461538  0.23076923  0.00000000       0.011
   0.46153846  0.23076923  0.00000000       0.011
  -0.46153846  0.23076923  0.00000000       0.011
  -0.38461538  0.23076923  0.00000000       0.011
  -0.30769231  0.23076923  0.00000000       0.011
  -0.23076923  0.23076923  0.00000000       0.005
   0.30769231  0.30769231  0.00000000       0.003
   0.38461538  0.30769231  0.00000000       0.011
   0.46153846  0.30769231  0.00000000       0.011
  -0.46153846  0.30769231  0.00000000       0.011
  -0.38461538  0.30769231  0.00000000       0.011
  -0.30769231  0.30769231  0.00000000       0.005
   0.38461538  0.38461538  0.00000000       0.003
   0.46153846  0.38461538  0.00000000       0.011
  -0.46153846  0.38461538  0.00000000       0.011
  -0.38461538  0.38461538  0.00000000       0.005
   0.46153846  0.46153846  0.00000000       0.003
  -0.46153846  0.46153846  0.00000000       0.005
   0.23076923  0.15384615  0.07692308       0.011
   0.30769231  0.15384615  0.07692308       0.022
   0.38461538  0.15384615  0.07692308       0.022
   0.46153846  0.15384615  0.07692308       0.022
  -0.46153846  0.15384615  0.07692308       0.022
   0.30769231  0.23076923  0.07692308       0.011
   0.38461538  0.23076923  0.07692308       0.022
   0.46153846  0.23076923  0.07692308       0.022
  -0.46153846  0.23076923  0.07692308       0.022
  -0.38461538  0.23076923  0.07692308       0.022
  -0.30769231  0.23076923  0.07692308       0.022
  -0.23076923  0.23076923  0.07692308       0.022
  -0.15384615  0.23076923  0.07692308       0.011
   0.38461538  0.30769231  0.07692308       0.011
   0.46153846  0.30769231  0.07692308       0.022
  -0.46153846  0.30769231  0.07692308       0.022
  -0.38461538  0.30769231  0.07692308       0.022
  -0.30769231  0.30769231  0.07692308       0.022
  -0.23076923  0.30769231  0.07692308       0.011
   0.46153846  0.38461538  0.07692308       0.011
  -0.46153846  0.38461538  0.07692308       0.022
  -0.38461538  0.38461538  0.07692308       0.022
  -0.30769231  0.38461538  0.07692308       0.011
  -0.46153846  0.46153846  0.07692308       0.011
  -0.38461538  0.46153846  0.07692308       0.011
   0.46153846  0.30769231  0.15384615       0.011
  -0.46153846  0.30769231  0.15384615       0.022
  -0.38461538  0.30769231  0.15384615       0.022
  -0.46153846  0.38461538  0.15384615       0.011
  -0.38461538  0.38461538  0.15384615       0.022
  -0.30769231  0.38461538  0.15384615       0.022
  -0.23076923  0.38461538  0.15384615       0.011
  -0.38461538  0.46153846  0.15384615       0.011
  -0.30769231  0.46153846  0.15384615       0.011
  -0.30769231  0.46153846  0.23076923       0.011
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
 


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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:     339
 k-point     2 :   0.0769 0.0000 0.0000  plane waves:     335
 k-point     3 :   0.1538 0.0000 0.0000  plane waves:     344
 k-point     4 :   0.2308 0.0000 0.0000  plane waves:     353
 k-point     5 :   0.3077 0.0000 0.0000  plane waves:     353
 k-point     6 :   0.3846 0.0000 0.0000  plane waves:     353
 k-point     7 :   0.4615 0.0000 0.0000  plane waves:     356
 k-point     8 :   0.0769 0.0769 0.0000  plane waves:     335
 k-point     9 :   0.1538 0.0769 0.0000  plane waves:     343
 k-point    10 :   0.2308 0.0769 0.0000  plane waves:     350
 k-point    11 :   0.3077 0.0769 0.0000  plane waves:     347
 k-point    12 :   0.3846 0.0769 0.0000  plane waves:     351
 k-point    13 :   0.4615 0.0769 0.0000  plane waves:     349
 k-point    14 :  -0.4615 0.0769 0.0000  plane waves:     353
 k-point    15 :  -0.3846 0.0769 0.0000  plane waves:     352
 k-point    16 :  -0.3077 0.0769 0.0000  plane waves:     350
 k-point    17 :  -0.2308 0.0769 0.0000  plane waves:     348
 k-point    18 :  -0.1538 0.0769 0.0000  plane waves:     347
 k-point    19 :  -0.0769 0.0769 0.0000  plane waves:     339
 k-point    20 :   0.1538 0.1538 0.0000  plane waves:     347
 k-point    21 :   0.2308 0.1538 0.0000  plane waves:     350
 k-point    22 :   0.3077 0.1538 0.0000  plane waves:     345
 k-point    23 :   0.3846 0.1538 0.0000  plane waves:     348
 k-point    24 :   0.4615 0.1538 0.0000  plane waves:     351
 k-point    25 :  -0.4615 0.1538 0.0000  plane waves:     359
 k-point    26 :  -0.3846 0.1538 0.0000  plane waves:     355
 k-point    27 :  -0.3077 0.1538 0.0000  plane waves:     354
 k-point    28 :  -0.2308 0.1538 0.0000  plane waves:     352
 k-point    29 :  -0.1538 0.1538 0.0000  plane waves:     349
 k-point    30 :   0.2308 0.2308 0.0000  plane waves:     347
 k-point    31 :   0.3077 0.2308 0.0000  plane waves:     346
 k-point    32 :   0.3846 0.2308 0.0000  plane waves:     345
 k-point    33 :   0.4615 0.2308 0.0000  plane waves:     351
 k-point    34 :  -0.4615 0.2308 0.0000  plane waves:     358
 k-point    35 :  -0.3846 0.2308 0.0000  plane waves:     356
 k-point    36 :  -0.3077 0.2308 0.0000  plane waves:     350
 k-point    37 :  -0.2308 0.2308 0.0000  plane waves:     351
 k-point    38 :   0.3077 0.3077 0.0000  plane waves:     347
 k-point    39 :   0.3846 0.3077 0.0000  plane waves:     343
 k-point    40 :   0.4615 0.3077 0.0000  plane waves:     350
 k-point    41 :  -0.4615 0.3077 0.0000  plane waves:     356
 k-point    42 :  -0.3846 0.3077 0.0000  plane waves:     355
 k-point    43 :  -0.3077 0.3077 0.0000  plane waves:     357
 k-point    44 :   0.3846 0.3846 0.0000  plane waves:     351
 k-point    45 :   0.4615 0.3846 0.0000  plane waves:     347
 k-point    46 :  -0.4615 0.3846 0.0000  plane waves:     360
 k-point    47 :  -0.3846 0.3846 0.0000  plane waves:     359
 k-point    48 :   0.4615 0.4615 0.0000  plane waves:     343
 k-point    49 :  -0.4615 0.4615 0.0000  plane waves:     346
 k-point    50 :   0.2308 0.1538 0.0769  plane waves:     343
 k-point    51 :   0.3077 0.1538 0.0769  plane waves:     348
 k-point    52 :   0.3846 0.1538 0.0769  plane waves:     348
 k-point    53 :   0.4615 0.1538 0.0769  plane waves:     352
 k-point    54 :  -0.4615 0.1538 0.0769  plane waves:     355
 k-point    55 :   0.3077 0.2308 0.0769  plane waves:     348
 k-point    56 :   0.3846 0.2308 0.0769  plane waves:     344
 k-point    57 :   0.4615 0.2308 0.0769  plane waves:     349
 k-point    58 :  -0.4615 0.2308 0.0769  plane waves:     360
 k-point    59 :  -0.3846 0.2308 0.0769  plane waves:     360
 k-point    60 :  -0.3077 0.2308 0.0769  plane waves:     353
 k-point    61 :  -0.2308 0.2308 0.0769  plane waves:     350
 k-point    62 :  -0.1538 0.2308 0.0769  plane waves:     347
 k-point    63 :   0.3846 0.3077 0.0769  plane waves:     345
 k-point    64 :   0.4615 0.3077 0.0769  plane waves:     346
 k-point    65 :  -0.4615 0.3077 0.0769  plane waves:     350
 k-point    66 :  -0.3846 0.3077 0.0769  plane waves:     356
 k-point    67 :  -0.3077 0.3077 0.0769  plane waves:     358
 k-point    68 :  -0.2308 0.3077 0.0769  plane waves:     353
 k-point    69 :   0.4615 0.3846 0.0769  plane waves:     347
 k-point    70 :  -0.4615 0.3846 0.0769  plane waves:     353
 k-point    71 :  -0.3846 0.3846 0.0769  plane waves:     353
 k-point    72 :  -0.3077 0.3846 0.0769  plane waves:     357
 k-point    73 :  -0.4615 0.4615 0.0769  plane waves:     353
 k-point    74 :  -0.3846 0.4615 0.0769  plane waves:     357
 k-point    75 :   0.4615 0.3077 0.1538  plane waves:     349
 k-point    76 :  -0.4615 0.3077 0.1538  plane waves:     350
 k-point    77 :  -0.3846 0.3077 0.1538  plane waves:     358
 k-point    78 :  -0.4615 0.3846 0.1538  plane waves:     348
 k-point    79 :  -0.3846 0.3846 0.1538  plane waves:     354
 k-point    80 :  -0.3077 0.3846 0.1538  plane waves:     358
 k-point    81 :  -0.2308 0.3846 0.1538  plane waves:     354
 k-point    82 :  -0.3846 0.4615 0.1538  plane waves:     353
 k-point    83 :  -0.3077 0.4615 0.1538  plane waves:     355
 k-point    84 :  -0.3077 0.4615 0.2308  plane waves:     365

 maximum and minimum number of plane-waves per node :       365      335

 maximum number of plane-waves:       365
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    4   IZMAX=    4
   IXMIN=   -5   IYMIN=   -5   IZMIN=   -5


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


 total amount of memory used by VASP MPI-rank0    48455. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4420. kBytes
   fftplans                                :       2284. kBytes
   grid                                    :       3500. kBytes
   one-center                              :         15. kBytes
   wavefun                                 :       8236. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ =  9
  (NGX  = 40   NGY  = 40   NGZ  = 40)
  gives a total of    729 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      11.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         18749 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.774
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0012: real time      0.0011


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0351: real time      0.0415
    SETDIJ:  cpu time      0.0849: real time      0.0849
     EDDAV:  cpu time      1.7861: real time      1.7868
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.9079: real time      1.9150

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) : 0.4512244E+02  (-0.5110998E+03)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -365.17463856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        45.73915925
  PAW double counting   =      1228.20665988    -1334.04846713
  entropy T*S    EENTRO =        -0.00089223
  eigenvalues    EBANDS =       117.34901460
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        45.12243628 eV

  energy without entropy =       45.12332851  energy(sigma->0) =       45.12288240


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




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


     EDDAV:  cpu time      1.4633: real time      1.4638
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4654: real time      1.4660

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.4777410E+02  (-0.4370386E+02)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -365.17463856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        45.73915925
  PAW double counting   =      1228.20665988    -1334.04846713
  entropy T*S    EENTRO =        -0.00108989
  eigenvalues    EBANDS =        69.57511601
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -2.65165996 eV

  energy without entropy =       -2.65057007  energy(sigma->0) =       -2.65111502


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




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


     EDDAV:  cpu time      1.5939: real time      1.5947
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5961: real time      1.5969

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) :-0.1965511E+01  (-0.1946275E+01)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -365.17463856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        45.73915925
  PAW double counting   =      1228.20665988    -1334.04846713
  entropy T*S    EENTRO =        -0.00048113
  eigenvalues    EBANDS =        67.60899654
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.61717068 eV

  energy without entropy =       -4.61668955  energy(sigma->0) =       -4.61693011


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




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


     EDDAV:  cpu time      1.5414: real time      1.5419
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5437: real time      1.5442

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.9864194E-02  (-0.9863474E-02)
 number of electron      11.0000000 magnetization 
 augmentation part       11.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -365.17463856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        45.73915925
  PAW double counting   =      1228.20665988    -1334.04846713
  entropy T*S    EENTRO =        -0.00048208
  eigenvalues    EBANDS =        67.59913329
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.62703487 eV

  energy without entropy =       -4.62655279  energy(sigma->0) =       -4.62679383


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




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


     EDDAV:  cpu time      1.5979: real time      1.5983
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1212: real time      0.1213
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7228: real time      1.7233

 eigenvalue-minimisations  :  3312
 total energy-change (2. order) :-0.7328413E-04  (-0.7328423E-04)
 number of electron      10.9999996 magnetization 
 augmentation part        6.4867825 magnetization 

 Broyden mixing:
  rms(total) = 0.76762E+00    rms(broyden)= 0.76761E+00
  rms(prec ) = 0.29181E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -365.17463856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        45.73915925
  PAW double counting   =      1228.20665988    -1334.04846713
  entropy T*S    EENTRO =        -0.00048209
  eigenvalues    EBANDS =        67.59906002
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.62710815 eV

  energy without entropy =       -4.62662607  energy(sigma->0) =       -4.62686711


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




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


    POTLOK:  cpu time      0.0045: real time      0.0045
    SETDIJ:  cpu time      0.0865: real time      0.0866
     EDDAV:  cpu time      1.6709: real time      1.6713
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1166: real time      0.1168
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.8824: real time      1.8831

 eigenvalue-minimisations  :  3512
 total energy-change (2. order) : 0.5046017E+00  (-0.1333758E+01)
 number of electron      10.9999996 magnetization 
 augmentation part        7.3215906 magnetization 

 Broyden mixing:
  rms(total) = 0.40166E+00    rms(broyden)= 0.40164E+00
  rms(prec ) = 0.13879E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -337.05379155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.34488525
  PAW double counting   =      1244.93414342    -1345.18791374
  entropy T*S    EENTRO =        -0.00046675
  eigenvalues    EBANDS =        35.78903644
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -4.12250645 eV

  energy without entropy =       -4.12203970  energy(sigma->0) =       -4.12227308


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




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


    POTLOK:  cpu time      0.0046: real time      0.0047
    SETDIJ:  cpu time      0.0836: real time      0.0836
     EDDAV:  cpu time      1.6282: real time      1.6288
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1131: real time      0.1132
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8336: real time      1.8344

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) : 0.3818799E+00  (-0.2110253E+00)
 number of electron      10.9999996 magnetization 
 augmentation part        6.9968943 magnetization 

 Broyden mixing:
  rms(total) = 0.55809E-01    rms(broyden)= 0.55800E-01
  rms(prec ) = 0.23017E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4193
  2.2041  0.6344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -345.85445429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.80439955
  PAW double counting   =      1269.01904207    -1374.10233037
  entropy T*S    EENTRO =        -0.00057865
  eigenvalues    EBANDS =        49.34169462
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.74062657 eV

  energy without entropy =       -3.74004793  energy(sigma->0) =       -3.74033725


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




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


    POTLOK:  cpu time      0.0043: real time      0.0044
    SETDIJ:  cpu time      0.0830: real time      0.0831
     EDDAV:  cpu time      1.6124: real time      1.6128
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1150: real time      0.1150
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8186: real time      1.8192

 eigenvalue-minimisations  :  3368
 total energy-change (2. order) : 0.1017767E-01  (-0.3962848E-03)
 number of electron      10.9999996 magnetization 
 augmentation part        6.9918240 magnetization 

 Broyden mixing:
  rms(total) = 0.31828E-01    rms(broyden)= 0.31827E-01
  rms(prec ) = 0.12396E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4391
  0.6503  1.0446  2.6226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -342.98475654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.68675936
  PAW double counting   =      1305.70892609    -1413.37859970
  entropy T*S    EENTRO =        -0.00057143
  eigenvalues    EBANDS =        49.18619284
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.73044890 eV

  energy without entropy =       -3.72987748  energy(sigma->0) =       -3.73016319


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




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


    POTLOK:  cpu time      0.0045: real time      0.0046
    SETDIJ:  cpu time      0.0832: real time      0.0832
     EDDAV:  cpu time      1.7053: real time      1.7057
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1136: real time      0.1136
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9103: real time      1.9108

 eigenvalue-minimisations  :  3608
 total energy-change (2. order) : 0.1780244E-02  (-0.1030097E-02)
 number of electron      10.9999996 magnetization 
 augmentation part        7.0144884 magnetization 

 Broyden mixing:
  rms(total) = 0.30286E-02    rms(broyden)= 0.30277E-02
  rms(prec ) = 0.10756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6109
  0.6541  0.9506  2.6294  2.2093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -341.75561514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.63012153
  PAW double counting   =      1312.02855139    -1419.91620053
  entropy T*S    EENTRO =        -0.00059865
  eigenvalues    EBANDS =        48.23347226
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.72866866 eV

  energy without entropy =       -3.72807001  energy(sigma->0) =       -3.72836933


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




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


    POTLOK:  cpu time      0.0040: real time      0.0041
    SETDIJ:  cpu time      0.0833: real time      0.0833
     EDDAV:  cpu time      1.7491: real time      1.7494
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1135: real time      0.1135
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9537: real time      1.9543

 eigenvalue-minimisations  :  3776
 total energy-change (2. order) :-0.6268970E-06  (-0.3415003E-05)
 number of electron      10.9999996 magnetization 
 augmentation part        7.0134671 magnetization 

 Broyden mixing:
  rms(total) = 0.89829E-03    rms(broyden)= 0.89824E-03
  rms(prec ) = 0.29352E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5167
  2.6587  2.4481  0.6535  0.9115  0.9115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -341.85649359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.63499428
  PAW double counting   =      1311.35527222    -1419.18826365
  entropy T*S    EENTRO =        -0.00059737
  eigenvalues    EBANDS =        48.27481834
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.72866929 eV

  energy without entropy =       -3.72807191  energy(sigma->0) =       -3.72837060


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




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


    POTLOK:  cpu time      0.0046: real time      0.0046
    SETDIJ:  cpu time      0.0820: real time      0.0820
     EDDAV:  cpu time      1.5343: real time      1.5348
       DOS:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6231: real time      1.6237

 eigenvalue-minimisations  :  3080
 total energy-change (2. order) : 0.9692405E-06  (-0.1143753E-06)
 number of electron      10.9999996 magnetization 
 augmentation part        7.0134671 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        60.90472133
  Ewald energy   TEWEN  =     -1098.83033000
  -Hartree energ DENC   =      -341.90560934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        44.63743888
  PAW double counting   =      1310.96204372    -1418.75595848
  entropy T*S    EENTRO =        -0.00059724
  eigenvalues    EBANDS =        48.28241366
  atomic energy  EATOM  =      1390.97720916
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -3.72866832 eV

  energy without entropy =       -3.72807108  energy(sigma->0) =       -3.72836970


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




 average (electrostatic) potential at core
  the test charge radii are     0.9430
  (the norm of the test charge is              1.0000)
       1 -63.8738
 
 
 
 E-fermi :   7.5829     XC(G=0): -12.6307     alpha+bet :-13.2034

 val. band max:        7.5693374318   @ k =   0.4615   0.3077   0.0000
 cond. band min:       7.6004059668   @ k =  -0.3846   0.1538   0.0000
 fundamental gap:      0.0310685350
 Fermi energy:         7.5828962622

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.8442      2.00000
      2       4.3987      2.00000
      3       4.3987      2.00000
      4       4.3987      2.00000
      5       5.1991      2.00000
      6       5.1991      2.00000
      7      29.8429      0.00000
      8      32.3586      0.00000
      9      32.3586      0.00000
     10      32.3586      0.00000
     11      34.8368      0.00000
     12      34.8368      0.00000
     13      34.8368      0.00000
     14      38.6015      0.00000
     15      43.2478      0.00000
     16      43.2478      0.00000

 k-point     2 :       0.0769    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.6315      2.00000
      2       4.3551      2.00000
      3       4.4375      2.00000
      4       4.4375      2.00000
      5       5.1844      2.00000
      6       5.1844      2.00000
      7      28.3633      0.00000
      8      30.7145      0.00000
      9      31.7452      0.00000
     10      31.7453      0.00000
     11      35.7511      0.00000
     12      35.7511      0.00000
     13      36.5589      0.00000
     14      39.9369      0.00000
     15      41.3210      0.00000
     16      41.3210      0.00000

 k-point     3 :       0.1538    0.0000    0.0000
  band No.  band energies     occupation 
      1      -1.0077      2.00000
      2       4.2487      2.00000
      3       4.5214      2.00000
      4       4.5214      2.00000
      5       5.1708      2.00000
      6       5.1708      2.00000
      7      24.5171      0.00000
      8      30.3050      0.00000
      9      30.8297      0.00000
     10      30.8297      0.00000
     11      36.7074      0.00000
     12      37.1933      0.00000
     13      37.1933      0.00000
     14      39.2673      0.00000
     15      39.2673      0.00000
     16      43.3438      0.00000

 k-point     4 :       0.2308    0.0000    0.0000
  band No.  band energies     occupation 
      1      -0.0296      2.00000
      2       4.1580      2.00000
      3       4.5573      2.00000
      4       4.5573      2.00000
      5       5.2427      2.00000
      6       5.2427      2.00000
      7      20.6237      0.00000
      8      29.8475      0.00000
      9      30.0946      0.00000
     10      30.0947      0.00000
     11      36.0600      0.00000
     12      36.0600      0.00000
     13      36.7005      0.00000
     14      40.5607      0.00000
     15      40.5607      0.00000
     16      45.3298      0.00000

 k-point     5 :       0.3077    0.0000    0.0000
  band No.  band energies     occupation 
      1       1.1314      2.00000
      2       4.2634      2.00000
      3       4.5040      2.00000
      4       4.5040      2.00000
      5       5.4224      2.00000
      6       5.4224      2.00000
      7      17.0045      0.00000
      8      29.2430      0.00000
      9      29.5950      0.00000
     10      29.5950      0.00000
     11      34.3199      0.00000
     12      34.3199      0.00000
     13      36.9215      0.00000
     14      43.2503      0.00000
     15      43.2503      0.00000
     16      47.3107      0.00000

 k-point     6 :       0.3846    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.0312      2.00000
      2       4.4248      2.00000
      3       4.4248      2.00000
      4       4.9504      2.00000
      5       5.6165      2.00000
      6       5.6165      2.00000
      7      13.8096      0.00000
      8      28.6978      0.00000
      9      29.3152      0.00000
     10      29.3152      0.00000
     11      33.0153      0.00000
     12      33.0153      0.00000
     13      37.1982      0.00000
     14      46.3081      0.00000
     15      46.3081      0.00000
     16      49.6579      0.00000

 k-point     7 :       0.4615    0.0000    0.0000
  band No.  band energies     occupation 
      1       2.3630      2.00000
      2       4.3735      2.00000
      3       4.3735      2.00000
      4       5.7368      2.00000
      5       5.7368      2.00000
      6       6.1542      2.00000
      7      11.4589      0.00000
      8      28.3847      0.00000
      9      29.2061      0.00000
     10      29.2061      0.00000
     11      32.3107      0.00000
     12      32.3107      0.00000
     13      37.3698      0.00000
     14      49.3554      0.00000
     15      49.3554      0.00000
     16      51.8460      0.00000

 k-point     8 :       0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.5608      2.00000
      2       4.3168      2.00000
      3       4.4648      2.00000
      4       4.4648      2.00000
      5       5.1256      2.00000
      6       5.2291      2.00000
      7      28.9741      0.00000
      8      30.1973      0.00000
      9      30.1973      0.00000
     10      31.3170      0.00000
     11      36.3081      0.00000
     12      37.1401      0.00000
     13      37.1401      0.00000
     14      38.0290      0.00000
     15      41.0693      0.00000
     16      43.7788      0.00000

 k-point     9 :       0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.0746      2.00000
      2       4.2144      2.00000
      3       4.5469      2.00000
      4       4.5507      2.00000
      5       5.0590      2.00000
      6       5.2562      2.00000
      7      25.9778      0.00000
      8      28.9295      0.00000
      9      29.2845      0.00000
     10      32.1441      0.00000
     11      35.1516      0.00000
     12      36.8866      0.00000
     13      38.6872      0.00000
     14      39.0838      0.00000
     15      42.3512      0.00000
     16      43.0809      0.00000

 k-point    10 :       0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1      -0.2122      2.00000
      2       4.0995      2.00000
      3       4.5843      2.00000
      4       4.6155      2.00000
      5       5.0979      2.00000
      6       5.3265      2.00000
      7      22.0451      0.00000
      8      27.9963      0.00000
      9      28.7416      0.00000
     10      32.6530      0.00000
     11      33.7800      0.00000
     12      36.8465      0.00000
     13      38.6882      0.00000
     14      39.5461      0.00000
     15      42.3423      0.00000
     16      45.5797      0.00000

 k-point    11 :       0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1       0.9065      2.00000
      2       4.0807      2.00000
      3       4.5010      2.00000
      4       4.5950      2.00000
      5       5.3409      2.00000
      6       5.4793      2.00000
      7      18.3192      0.00000
      8      27.4211      0.00000
      9      28.2409      0.00000
     10      30.6988      0.00000
     11      34.3989      0.00000
     12      37.0741      0.00000
     13      37.3562      0.00000
     14      40.4856      0.00000
     15      44.6184      0.00000
     16      47.6735      0.00000

 k-point    12 :       0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       1.9352      2.00000
      2       4.3591      2.00000
      3       4.4246      2.00000
      4       4.5227      2.00000
      5       5.6500      2.00000
      6       5.7625      2.00000
      7      14.9507      0.00000
      8      27.2332      0.00000
      9      27.7366      0.00000
     10      29.1634      0.00000
     11      34.3165      0.00000
     12      35.5468      0.00000
     13      38.0877      0.00000
     14      42.5422      0.00000
     15      47.4672      0.00000
     16      50.0645      0.00000

 k-point    13 :       0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       2.4208      2.00000
      2       4.3099      2.00000
      3       4.4562      2.00000
      4       4.9995      2.00000
      5       5.7507      2.00000
      6       6.5734      2.00000
      7      12.1853      0.00000
      8      27.0069      0.00000
      9      27.4699      0.00000
     10      28.4594      0.00000
     11      34.2167      0.00000
     12      34.3505      0.00000
     13      38.5023      0.00000
     14      45.5238      0.00000
     15      50.1762      0.00000
     16      51.9601      0.00000

 k-point    14 :      -0.4615    0.0769    0.0000
  band No.  band energies     occupation 
      1       2.5044      2.00000
      2       4.2975      2.00000
      3       4.4305      2.00000
      4       5.2097      2.00000
      5       5.7312      2.00000
      6       7.1430      2.00000
      7      11.1550      0.00000
      8      26.2412      0.00000
      9      28.1609      0.00000
     10      28.5052      0.00000
     11      33.5177      0.00000
     12      34.3151      0.00000
     13      38.7199      0.00000
     14      48.9074      0.00000
     15      48.9250      0.00000
     16      50.5083      0.00000

 k-point    15 :      -0.3846    0.0769    0.0000
  band No.  band energies     occupation 
      1       2.3232      2.00000
      2       4.3476      2.00000
      3       4.4585      2.00000
      4       4.8694      2.00000
      5       5.5890      2.00000
      6       6.3244      2.00000
      7      13.0103      0.00000
      8      25.7819      0.00000
      9      29.0133      0.00000
     10      29.3061      0.00000
     11      33.0499      0.00000
     12      34.5598      0.00000
     13      38.8864      0.00000
     14      45.5573      0.00000
     15      47.4387      0.00000
     16      51.6370      0.00000

 k-point    16 :      -0.3077    0.0769    0.0000
  band No.  band energies     occupation 
      1       1.6405      2.00000
      2       4.2647      2.00000
      3       4.4407      2.00000
      4       4.5319      2.00000
      5       5.3655      2.00000
      6       5.7936      2.00000
      7      16.0286      0.00000
      8      25.6966      0.00000
      9      29.8884      0.00000
     10      30.8373      0.00000
     11      32.9761      0.00000
     12      34.7393      0.00000
     13      39.1909      0.00000
     14      42.2914      0.00000
     15      44.7712      0.00000
     16      50.0721      0.00000

 k-point    17 :      -0.2308    0.0769    0.0000
  band No.  band energies     occupation 
      1       0.5205      2.00000
      2       4.0858      2.00000
      3       4.5329      2.00000
      4       4.6104      2.00000
      5       5.1428      2.00000
      6       5.4997      2.00000
      7      19.5317      0.00000
      8      25.9709      0.00000
      9      30.9808      0.00000
     10      32.3347      0.00000
     11      33.6431      0.00000
     12      34.6460      0.00000
     13      39.3315      0.00000
     14      39.8274      0.00000
     15      42.7117      0.00000
     16      47.6250      0.00000

 k-point    18 :      -0.1538    0.0769    0.0000
  band No.  band energies     occupation 
      1      -0.5368      2.00000
      2       4.1560      2.00000
      3       4.5633      2.00000
      4       4.5962      2.00000
      5       5.0532      2.00000
      6       5.3095      2.00000
      7      23.3420      0.00000
      8      26.5851      0.00000
      9      31.7890      0.00000
     10      33.0703      0.00000
     11      34.6332      0.00000
     12      35.5455      0.00000
     13      36.9040      0.00000
     14      40.6142      0.00000
     15      41.2662      0.00000
     16      45.4026      0.00000

 k-point    19 :      -0.0769    0.0769    0.0000
  band No.  band energies     occupation 
      1      -1.2817      2.00000
      2       4.2767      2.00000
      3       4.4949      2.00000
      4       4.5066      2.00000
      5       5.1096      2.00000
      6       5.2260      2.00000
      7      26.9640      0.00000
      8      27.8781      0.00000
      9      31.6302      0.00000
     10      33.1550      0.00000
     11      35.1298      0.00000
     12      35.4101      0.00000
     13      38.4245      0.00000
     14      39.5584      0.00000
     15      40.5458      0.00000
     16      43.0093      0.00000

 k-point    20 :       0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.7338      2.00000
      2       4.0927      2.00000
      3       4.6575      2.00000
      4       4.6575      2.00000
      5       4.9370      2.00000
      6       5.3127      2.00000
      7      27.3922      0.00000
      8      27.3922      0.00000
      9      27.5788      0.00000
     10      29.3926      0.00000
     11      33.3195      0.00000
     12      39.4858      0.00000
     13      40.3085      0.00000
     14      40.3085      0.00000
     15      43.7608      0.00000
     16      45.4375      0.00000

 k-point    21 :       0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1      -0.0148      2.00000
      2       3.9517      2.00000
      3       4.6695      2.00000
      4       4.7681      2.00000
      5       4.9850      2.00000
      6       5.3833      2.00000
      7      23.7383      0.00000
      8      26.2386      0.00000
      9      27.6749      0.00000
     10      29.4201      0.00000
     11      31.9010      0.00000
     12      39.4601      0.00000
     13      41.2281      0.00000
     14      41.9804      0.00000
     15      44.7019      0.00000
     16      46.4681      0.00000

 k-point    22 :       0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1       0.9920      2.00000
      2       3.8506      2.00000
      3       4.5007      2.00000
      4       4.7940      2.00000
      5       5.3470      2.00000
      6       5.5202      2.00000
      7      19.9539      0.00000
      8      25.4954      0.00000
      9      26.8570      0.00000
     10      28.3773      0.00000
     11      33.6756      0.00000
     12      38.7152      0.00000
     13      40.0929      0.00000
     14      42.3826      0.00000
     15      46.3062      0.00000
     16      48.9053      0.00000

 k-point    23 :       0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.0323      2.00000
      2       3.8949      2.00000
      3       4.3499      2.00000
      4       4.7405      2.00000
      5       5.6791      2.00000
      6       5.9689      2.00000
      7      16.4463      0.00000
      8      25.1969      0.00000
      9      25.4729      0.00000
     10      27.7266      0.00000
     11      36.5052      0.00000
     12      38.0267      0.00000
     13      38.5456      0.00000
     14      42.4943      0.00000
     15      48.9709      0.00000
     16      51.4179      0.00000

 k-point    24 :       0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.6432      2.00000
      2       4.0566      2.00000
      3       4.4122      2.00000
      4       4.6674      2.00000
      5       5.7690      2.00000
      6       7.0484      2.00000
      7      13.3719      0.00000
      8      24.0775      0.00000
      9      25.3779      0.00000
     10      27.5849      0.00000
     11      37.2317      0.00000
     12      37.3638      0.00000
     13      39.7285      0.00000
     14      42.8230      0.00000
     15      51.3686      0.00000
     16      52.9018      0.00000

 k-point    25 :      -0.4615    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.8059      2.00000
      2       4.0771      2.00000
      3       4.6175      2.00000
      4       4.6412      2.00000
      5       5.7363      2.00000
      6       8.3000      0.00000
      7      11.3383      0.00000
      8      22.9846      0.00000
      9      26.0587      0.00000
     10      27.7912      0.00000
     11      36.2453      0.00000
     12      36.9274      0.00000
     13      41.8901      0.00000
     14      44.5897      0.00000
     15      48.8741      0.00000
     16      50.5049      0.00000

 k-point    26 :      -0.3846    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.7511      2.00000
      2       4.1401      2.00000
      3       4.5379      2.00000
      4       4.6142      2.00000
      5       5.5775      2.00000
      6       7.6004      0.62042
      7      12.5227      0.00000
      8      22.2793      0.00000
      9      27.2305      0.00000
     10      28.3601      0.00000
     11      35.6026      0.00000
     12      36.4878      0.00000
     13      42.5549      0.00000
     14      45.2441      0.00000
     15      47.3459      0.00000
     16      48.3444      0.00000

 k-point    27 :      -0.3077    0.1538    0.0000
  band No.  band energies     occupation 
      1       2.3364      2.00000
      2       4.1411      2.00000
      3       4.2688      2.00000
      4       4.6643      2.00000
      5       5.3303      2.00000
      6       6.5279      2.00000
      7      15.3892      0.00000
      8      21.9868      0.00000
      9      28.8546      0.00000
     10      29.3254      0.00000
     11      35.3040      0.00000
     12      35.8443      0.00000
     13      41.7883      0.00000
     14      42.7208      0.00000
     15      45.3111      0.00000
     16      52.2126      0.00000

 k-point    28 :      -0.2308    0.1538    0.0000
  band No.  band energies     occupation 
      1       1.3732      2.00000
      2       3.9632      2.00000
      3       4.4199      2.00000
      4       4.7558      2.00000
      5       5.0580      2.00000
      6       5.9293      2.00000
      7      18.7700      0.00000
      8      22.1067      0.00000
      9      30.6997      0.00000
     10      30.8703      0.00000
     11      34.7877      0.00000
     12      35.3491      0.00000
     13      38.6068      0.00000
     14      41.9849      0.00000
     15      45.0184      0.00000
     16      51.0549      0.00000

 k-point    29 :      -0.1538    0.1538    0.0000
  band No.  band energies     occupation 
      1       0.2979      2.00000
      2       4.0261      2.00000
      3       4.5368      2.00000
      4       4.7557      2.00000
      5       4.9354      2.00000
      6       5.5519      2.00000
      7      22.2115      0.00000
      8      22.8866      0.00000
      9      32.4089      0.00000
     10      33.1903      0.00000
     11      33.4191      0.00000
     12      35.4469      0.00000
     13      36.0548      0.00000
     14      41.2591      0.00000
     15      44.4957      0.00000
     16      47.8229      0.00000

 k-point    30 :       0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1       0.5356      2.00000
      2       3.7833      2.00000
      3       4.7621      2.00000
      4       4.9560      2.00000
      5       4.9560      2.00000
      6       5.4316      2.00000
      7      24.8662      0.00000
      8      24.8662      0.00000
      9      26.4176      0.00000
     10      26.5540      0.00000
     11      29.6829      0.00000
     12      43.3621      0.00000
     13      43.3621      0.00000
     14      43.5423      0.00000
     15      46.7838      0.00000
     16      47.0285      0.00000

 k-point    31 :       0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1       1.3519      2.00000
      2       3.6398      2.00000
      3       4.6332      2.00000
      4       5.0626      2.00000
      5       5.3251      2.00000
      6       5.5380      2.00000
      7      21.7916      0.00000
      8      23.9236      0.00000
      9      24.6534      0.00000
     10      26.8920      0.00000
     11      30.0452      0.00000
     12      42.9375      0.00000
     13      43.3124      0.00000
     14      45.5103      0.00000
     15      47.8179      0.00000
     16      50.1865      0.00000

 k-point    32 :       0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.2293      2.00000
      2       3.5737      2.00000
      3       4.4753      2.00000
      4       5.0439      2.00000
      5       5.6947      2.00000
      6       6.0751      2.00000
      7      18.2665      0.00000
      8      22.7809      0.00000
      9      23.4588      0.00000
     10      26.8762      0.00000
     11      32.5167      0.00000
     12      41.8165      0.00000
     13      41.9848      0.00000
     14      45.9735      0.00000
     15      50.5244      0.00000
     16      53.1216      0.00000

 k-point    33 :       0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.8461      2.00000
      2       3.6275      2.00000
      3       4.3841      2.00000
      4       4.9735      2.00000
      5       5.7873      2.00000
      6       7.3625      2.00000
      7      15.0168      0.00000
      8      21.1757      0.00000
      9      23.5119      0.00000
     10      26.8664      0.00000
     11      35.6909      0.00000
     12      40.4099      0.00000
     13      41.1046      0.00000
     14      46.2113      0.00000
     15      52.7720      0.00000
     16      54.0368      0.00000

 k-point    34 :      -0.4615    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.1088      2.00000
      2       3.7257      2.00000
      3       4.3840      2.00000
      4       4.9034      2.00000
      5       5.7527      2.00000
      6       9.1400      0.00000
      7      12.2961      0.00000
      8      19.9172      0.00000
      9      24.0972      0.00000
     10      27.0636      0.00000
     11      38.9004      0.00000
     12      39.3043      0.00000
     13      40.6976      0.00000
     14      46.5241      0.00000
     15      49.1931      0.00000
     16      50.8572      0.00000

 k-point    35 :      -0.3846    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.1846      2.00000
      2       3.8298      2.00000
      3       4.3035      2.00000
      4       4.8607      2.00000
      5       5.5911      2.00000
      6       9.2333      0.00000
      7      12.2999      0.00000
      8      19.0487      0.00000
      9      25.1913      0.00000
     10      27.5377      0.00000
     11      38.5352      0.00000
     12      39.0625      0.00000
     13      43.6080      0.00000
     14      45.4185      0.00000
     15      46.4635      0.00000
     16      48.2133      0.00000

 k-point    36 :      -0.3077    0.2308    0.0000
  band No.  band energies     occupation 
      1       3.0253      2.00000
      2       3.9976      2.00000
      3       4.0460      2.00000
      4       4.8559      2.00000
      5       5.3476      2.00000
      6       7.6569      0.03644
      7      15.0354      0.00000
      8      18.6135      0.00000
      9      26.7376      0.00000
     10      28.3339      0.00000
     11      37.9799      0.00000
     12      38.0981      0.00000
     13      41.8756      0.00000
     14      44.3122      0.00000
     15      48.0207      0.00000
     16      48.4019      0.00000

 k-point    37 :      -0.2308    0.2308    0.0000
  band No.  band energies     occupation 
      1       2.3466      2.00000
      2       3.8963      2.00000
      3       4.2256      2.00000
      4       4.8665      2.00000
      5       5.1074      2.00000
      6       6.5880      2.00000
      7      17.9536      0.00000
      8      18.9390      0.00000
      9      28.6614      0.00000
     10      29.4518      0.00000
     11      36.3904      0.00000
     12      37.7319      0.00000
     13      38.8906      0.00000
     14      42.8806      0.00000
     15      48.4950      0.00000
     16      50.4468      0.00000

 k-point    38 :       0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       1.8746      2.00000
      2       3.4633      2.00000
      3       5.0062      2.00000
      4       5.3143      2.00000
      5       5.3143      2.00000
      6       5.5592      2.00000
      7      22.3192      0.00000
      8      22.7742      0.00000
      9      22.7742      0.00000
     10      25.5878      0.00000
     11      28.2467      0.00000
     12      46.3885      0.00000
     13      46.3885      0.00000
     14      47.5317      0.00000
     15      48.2863      0.00000
     16      49.8390      0.00000

 k-point    39 :       0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       2.3914      2.00000
      2       3.3522      2.00000
      3       5.0209      2.00000
      4       5.3746      2.00000
      5       5.6902      2.00000
      6       6.0891      2.00000
      7      20.1499      0.00000
      8      20.3978      0.00000
      9      22.1148      0.00000
     10      26.0582      0.00000
     11      29.0663      0.00000
     12      45.3216      0.00000
     13      46.0826      0.00000
     14      49.9858      0.00000
     15      50.5245      0.00000
     16      53.0597      0.00000

 k-point    40 :       0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       2.7908      2.00000
      2       3.3376      2.00000
      3       4.8440      2.00000
      4       5.3160      2.00000
      5       5.8020      2.00000
      6       7.5693      1.29865
      7      17.0369      0.00000
      8      18.5992      0.00000
      9      22.0012      0.00000
     10      26.2824      0.00000
     11      31.7487      0.00000
     12      43.7855      0.00000
     13      44.8864      0.00000
     14      50.6260      0.00000
     15      53.1654      0.00000
     16      54.9462      0.00000

 k-point    41 :      -0.4615    0.3077    0.0000
  band No.  band energies     occupation 
      1       3.0836      2.00000
      2       3.4132      2.00000
      3       4.6322      2.00000
      4       5.2325      2.00000
      5       5.7807      2.00000
      6       9.5415      0.00000
      7      14.0766      0.00000
      8      17.2591      0.00000
      9      22.4537      0.00000
     10      26.4781      0.00000
     11      35.1722      0.00000
     12      42.5025      0.00000
     13      43.6723      0.00000
     14      49.9149      0.00000
     15      50.8258      0.00000
     16      51.7816      0.00000

 k-point    42 :      -0.3846    0.3077    0.0000
  band No.  band energies     occupation 
      1       3.3245      2.00000
      2       3.5322      2.00000
      3       4.3795      2.00000
      4       5.1415      2.00000
      5       5.6390      2.00000
      6      11.1788      0.00000
      7      12.2160      0.00000
      8      16.3620      0.00000
      9      23.4428      0.00000
     10      26.8518      0.00000
     11      39.0069      0.00000
     12      41.4523      0.00000
     13      42.3045      0.00000
     14      46.2538      0.00000
     15      47.9609      0.00000
     16      52.0958      0.00000

 k-point    43 :      -0.3077    0.3077    0.0000
  band No.  band energies     occupation 
      1       3.4003      2.00000
      2       3.7281      2.00000
      3       4.1085      2.00000
      4       5.0278      2.00000
      5       5.4580      2.00000
      6       9.2589      0.00000
      7      14.3155      0.00000
      8      16.3205      0.00000
      9      24.8995      0.00000
     10      27.4677      0.00000
     11      40.3055      0.00000
     12      40.3451      0.00000
     13      43.0798      0.00000
     14      43.2259      0.00000
     15      45.9398      0.00000
     16      52.9856      0.00000

 k-point    44 :       0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       2.5098      2.00000
      2       3.2043      2.00000
      3       5.6522      2.00000
      4       5.6522      2.00000
      5       5.6661      2.00000
      6       6.4190      2.00000
      7      18.1744      0.00000
      8      21.2517      0.00000
      9      21.2517      0.00000
     10      25.0660      0.00000
     11      27.6361      0.00000
     12      48.3818      0.00000
     13      49.6299      0.00000
     14      49.6299      0.00000
     15      51.8765      0.00000
     16      53.6271      0.00000

 k-point    45 :       0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       2.6492      2.00000
      2       3.1521      2.00000
      3       5.5167      2.00000
      4       5.6080      2.00000
      5       5.8160      2.00000
      6       7.8321      0.00000
      7      16.4642      0.00000
      8      19.2196      0.00000
      9      20.9460      0.00000
     10      25.6212      0.00000
     11      28.5799      0.00000
     12      47.1333      0.00000
     13      48.9934      0.00000
     14      52.6586      0.00000
     15      54.2672      0.00000
     16      55.5017      0.00000

 k-point    46 :      -0.4615    0.3846    0.0000
  band No.  band energies     occupation 
      1       2.8425      2.00000
      2       3.2071      2.00000
      3       5.1778      2.00000
      4       5.5226      2.00000
      5       5.8226      2.00000
      6       9.6379      0.00000
      7      15.2459      0.00000
      8      16.3955      0.00000
      9      21.2345      0.00000
     10      26.0215      0.00000
     11      31.3878      0.00000
     12      45.5871      0.00000
     13      47.3990      0.00000
     14      51.2083      0.00000
     15      52.2625      0.00000
     16      56.0810      0.00000

 k-point    47 :      -0.3846    0.3846    0.0000
  band No.  band energies     occupation 
      1       3.0922      2.00000
      2       3.3473      2.00000
      3       4.7613      2.00000
      4       5.3775      2.00000
      5       5.7291      2.00000
      6      11.3383      0.00000
      7      13.6519      0.00000
      8      14.9964      0.00000
      9      22.0919      0.00000
     10      26.3616      0.00000
     11      35.0019      0.00000
     12      43.8541      0.00000
     13      45.2133      0.00000
     14      48.1833      0.00000
     15      49.4744      0.00000
     16      56.4357      0.00000

 k-point    48 :       0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       2.5932      2.00000
      2       3.0605      2.00000
      3       5.7269      2.00000
      4       5.8635      2.00000
      5       5.8635      2.00000
      6       8.4429      0.00000
      7      14.9670      0.00000
      8      20.4396      0.00000
      9      20.4396      0.00000
     10      24.8160      0.00000
     11      27.3953      0.00000
     12      49.0380      0.00000
     13      53.0411      0.00000
     14      53.1860      0.00000
     15      53.1860      0.00000
     16      57.0613      0.00000

 k-point    49 :      -0.4615    0.4615    0.0000
  band No.  band energies     occupation 
      1       2.6593      2.00000
      2       3.0807      2.00000
      3       5.6756      2.00000
      4       5.6870      2.00000
      5       5.8739      2.00000
      6       9.2550      0.00000
      7      14.4306      0.00000
      8      18.8544      0.00000
      9      20.5391      0.00000
     10      25.4820      0.00000
     11      28.4353      0.00000
     12      48.0113      0.00000
     13      50.8796      0.00000
     14      53.3668      0.00000
     15      53.8249      0.00000
     16      56.6239      0.00000

 k-point    50 :       0.2308    0.1538    0.0769
  band No.  band energies     occupation 
      1      -0.4684      2.00000
      2       4.0891      2.00000
      3       4.6016      2.00000
      4       4.6665      2.00000
      5       4.9898      2.00000
      6       5.3392      2.00000
      7      24.6663      0.00000
      8      25.3378      0.00000
      9      30.6367      0.00000
     10      31.3421      0.00000
     11      33.7806      0.00000
     12      37.3998      0.00000
     13      37.6420      0.00000
     14      42.3160      0.00000
     15      42.4125      0.00000
     16      45.6452      0.00000

 k-point    51 :       0.3077    0.1538    0.0769
  band No.  band energies     occupation 
      1       0.4771      2.00000
      2       3.9735      2.00000
      3       4.5321      2.00000
      4       4.7486      2.00000
      5       5.0638      2.00000
      6       5.5342      2.00000
      7      21.0620      0.00000
      8      24.3126      0.00000
      9      29.7346      0.00000
     10      31.0773      0.00000
     11      34.2562      0.00000
     12      36.2429      0.00000
     13      38.2764      0.00000
     14      42.4471      0.00000
     15      43.7630      0.00000
     16      48.5292      0.00000

 k-point    52 :       0.3846    0.1538    0.0769
  band No.  band energies     occupation 
      1       1.5848      2.00000
      2       3.9805      2.00000
      3       4.3904      2.00000
      4       4.6986      2.00000
      5       5.3266      2.00000
      6       5.8792      2.00000
      7      17.4455      0.00000
      8      23.9241      0.00000
      9      28.0373      0.00000
     10      30.4327      0.00000
     11      34.9108      0.00000
     12      36.3619      0.00000
     13      38.9908      0.00000
     14      42.2799      0.00000
     15      45.4474      0.00000
     16      51.2066      0.00000

 k-point    53 :       0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       2.4117      2.00000
      2       4.2061      2.00000
      3       4.3473      2.00000
      4       4.6248      2.00000
      5       5.5828      2.00000
      6       6.5432      2.00000
      7      14.2099      0.00000
      8      23.9245      0.00000
      9      26.4907      0.00000
     10      29.9035      0.00000
     11      34.2166      0.00000
     12      37.2485      0.00000
     13      40.3304      0.00000
     14      42.6370      0.00000
     15      48.0432      0.00000
     16      52.1495      0.00000

 k-point    54 :      -0.4615    0.1538    0.0769
  band No.  band energies     occupation 
      1       2.6928      2.00000
      2       4.1596      2.00000
      3       4.5615      2.00000
      4       4.7219      2.00000
      5       5.7111      2.00000
      6       7.6959      0.00139
      7      11.7018      0.00000
      8      24.2988      0.00000
      9      25.3085      0.00000
     10      29.6052      0.00000
     11      33.8658      0.00000
     12      37.3471      0.00000
     13      40.8744      0.00000
     14      45.1210      0.00000
     15      48.7150      0.00000
     16      50.8903      0.00000

 k-point    55 :       0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1       0.7736      2.00000
      2       3.8081      2.00000
      3       4.5615      2.00000
      4       4.9576      2.00000
      5       5.0795      2.00000
      6       5.5360      2.00000
      7      22.6193      0.00000
      8      23.1386      0.00000
      9      27.1819      0.00000
     10      29.0576      0.00000
     11      31.3901      0.00000
     12      39.7796      0.00000
     13      41.2038      0.00000
     14      45.1788      0.00000
     15      45.2225      0.00000
     16      48.3753      0.00000

 k-point    56 :       0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1       1.7578      2.00000
      2       3.7218      2.00000
      3       4.3821      2.00000
      4       4.9824      2.00000
      5       5.3557      2.00000
      6       5.9218      2.00000
      7      19.1739      0.00000
      8      22.3906      0.00000
      9      25.2260      0.00000
     10      29.3781      0.00000
     11      33.1220      0.00000
     12      38.4319      0.00000
     13      41.6749      0.00000
     14      45.2381      0.00000
     15      47.1823      0.00000
     16      51.5154      0.00000

 k-point    57 :       0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.6070      2.00000
      2       3.7741      2.00000
      3       4.2447      2.00000
      4       4.9082      2.00000
      5       5.6190      2.00000
      6       6.7517      2.00000
      7      15.7939      0.00000
      8      22.2602      0.00000
      9      23.5175      0.00000
     10      29.2647      0.00000
     11      35.5553      0.00000
     12      37.7720      0.00000
     13      41.4435      0.00000
     14      44.9540      0.00000
     15      49.6650      0.00000
     16      52.7677      0.00000

 k-point    58 :      -0.4615    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.9864      2.00000
      2       3.8657      2.00000
      3       4.3151      2.00000
      4       4.8285      2.00000
      5       5.7234      2.00000
      6       8.1985      0.00000
      7      12.8680      0.00000
      8      22.0233      0.00000
      9      22.6968      0.00000
     10      29.3339      0.00000
     11      35.7077      0.00000
     12      40.1429      0.00000
     13      41.0210      0.00000
     14      44.8281      0.00000
     15      48.8385      0.00000
     16      52.3130      0.00000

 k-point    59 :      -0.3846    0.2308    0.0769
  band No.  band energies     occupation 
      1       3.0686      2.00000
      2       3.8896      2.00000
      3       4.3986      2.00000
      4       4.7817      2.00000
      5       5.6854      2.00000
      6       9.1696      0.00000
      7      11.5644      0.00000
      8      21.0619      0.00000
      9      23.4176      0.00000
     10      29.7209      0.00000
     11      35.1401      0.00000
     12      40.5232      0.00000
     13      43.8310      0.00000
     14      44.3317      0.00000
     15      45.7388      0.00000
     16      51.1387      0.00000

 k-point    60 :      -0.3077    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.9596      2.00000
      2       3.9764      2.00000
      3       4.1891      2.00000
      4       4.8119      2.00000
      5       5.5288      2.00000
      6       7.7560      0.00000
      7      13.7907      0.00000
      8      20.4696      0.00000
      9      24.5853      0.00000
     10      30.4896      0.00000
     11      34.6639      0.00000
     12      39.8372      0.00000
     13      41.4543      0.00000
     14      45.4832      0.00000
     15      47.9443      0.00000
     16      48.4757      0.00000

 k-point    61 :      -0.2308    0.2308    0.0769
  band No.  band energies     occupation 
      1       2.4197      2.00000
      2       3.8763      2.00000
      3       4.1920      2.00000
      4       4.8851      2.00000
      5       5.2729      2.00000
      6       6.6039      2.00000
      7      16.8991      0.00000
      8      20.3070      0.00000
      9      26.1141      0.00000
     10      31.6457      0.00000
     11      34.1092      0.00000
     12      37.8769      0.00000
     13      40.0275      0.00000
     14      44.8129      0.00000
     15      47.0068      0.00000
     16      52.1466      0.00000

 k-point    62 :      -0.1538    0.2308    0.0769
  band No.  band energies     occupation 
      1       1.4393      2.00000
      2       3.8629      2.00000
      3       4.3803      2.00000
      4       4.9741      2.00000
      5       4.9875      2.00000
      6       5.9430      2.00000
      7      20.1157      0.00000
      8      20.8400      0.00000
      9      27.9455      0.00000
     10      32.7313      0.00000
     11      33.1707      0.00000
     12      36.4224      0.00000
     13      39.0453      0.00000
     14      43.4511      0.00000
     15      46.6487      0.00000
     16      49.4620      0.00000

 k-point    63 :       0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       2.0699      2.00000
      2       3.5128      2.00000
      3       4.5994      2.00000
      4       5.3129      2.00000
      5       5.4034      2.00000
      6       5.9169      2.00000
      7      20.8907      0.00000
      8      21.3266      0.00000
      9      22.6367      0.00000
     10      27.8533      0.00000
     11      30.0856      0.00000
     12      41.9020      0.00000
     13      45.3893      0.00000
     14      48.1523      0.00000
     15      48.3672      0.00000
     16      51.2304      0.00000

 k-point    64 :       0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       2.7016      2.00000
      2       3.4741      2.00000
      3       4.4802      2.00000
      4       5.2700      2.00000
      5       5.6385      2.00000
      6       6.9066      2.00000
      7      17.7127      0.00000
      8      20.6546      0.00000
      9      21.0153      0.00000
     10      28.3849      0.00000
     11      32.2139      0.00000
     12      40.4579      0.00000
     13      45.5145      0.00000
     14      48.4847      0.00000
     15      51.2393      0.00000
     16      53.2059      0.00000

 k-point    65 :      -0.4615    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.0931      2.00000
      2       3.5305      2.00000
      3       4.3748      2.00000
      4       5.1586      2.00000
      5       5.7502      2.00000
      6       8.5429      0.00000
      7      14.6059      0.00000
      8      19.2373      0.00000
      9      21.1367      0.00000
     10      28.5759      0.00000
     11      35.3636      0.00000
     12      39.3031      0.00000
     13      44.7510      0.00000
     14      48.7937      0.00000
     15      49.3098      0.00000
     16      54.1623      0.00000

 k-point    66 :      -0.3846    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.3216      2.00000
      2       3.5934      2.00000
      3       4.2860      2.00000
      4       5.0577      2.00000
      5       5.7091      2.00000
      6      10.5043      0.00000
      7      12.1066      0.00000
      8      18.1131      0.00000
      9      21.8113      0.00000
     10      28.9760      0.00000
     11      37.6093      0.00000
     12      39.7057      0.00000
     13      43.8899      0.00000
     14      45.3792      0.00000
     15      49.2584      0.00000
     16      51.7509      0.00000

 k-point    67 :      -0.3077    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.4074      2.00000
      2       3.7044      2.00000
      3       4.0928      2.00000
      4       5.0150      2.00000
      5       5.5527      2.00000
      6       9.3847      0.00000
      7      13.5945      0.00000
      8      17.4154      0.00000
      9      22.9086      0.00000
     10      29.6977      0.00000
     11      36.9620      0.00000
     12      41.5423      0.00000
     13      42.8739      0.00000
     14      43.9326      0.00000
     15      48.2124      0.00000
     16      50.4705      0.00000

 k-point    68 :      -0.2308    0.3077    0.0769
  band No.  band energies     occupation 
      1       3.1366      2.00000
      2       3.8742      2.00000
      3       3.9431      2.00000
      4       5.0069      2.00000
      5       5.3496      2.00000
      6       7.7300      0.00003
      7      16.1802      0.00000
      8      17.5337      0.00000
      9      24.3624      0.00000
     10      30.7437      0.00000
     11      35.6685      0.00000
     12      39.2342      0.00000
     13      41.7010      0.00000
     14      45.9081      0.00000
     15      48.1600      0.00000
     16      50.8540      0.00000

 k-point    69 :       0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       2.6635      2.00000
      2       3.2723      2.00000
      3       5.0527      2.00000
      4       5.6095      2.00000
      5       5.6508      2.00000
      6       7.1373      2.00000
      7      18.3742      0.00000
      8      19.5986      0.00000
      9      20.0808      0.00000
     10      27.0840      0.00000
     11      29.3790      0.00000
     12      44.0700      0.00000
     13      49.4347      0.00000
     14      50.0258      0.00000
     15      52.5743      0.00000
     16      54.0699      0.00000

 k-point    70 :      -0.4615    0.3846    0.0769
  band No.  band energies     occupation 
      1       2.9027      2.00000
      2       3.2970      2.00000
      3       4.8675      2.00000
      4       5.4729      2.00000
      5       5.7940      2.00000
      6       8.8225      0.00000
      7      16.7002      0.00000
      8      16.9074      0.00000
      9      19.9522      0.00000
     10      27.8331      0.00000
     11      31.7024      0.00000
     12      42.5742      0.00000
     13      48.4979      0.00000
     14      50.1705      0.00000
     15      52.7570      0.00000
     16      54.6714      0.00000

 k-point    71 :      -0.3846    0.3846    0.0769
  band No.  band energies     occupation 
      1       3.1410      2.00000
      2       3.4058      2.00000
      3       4.5988      2.00000
      4       5.3196      2.00000
      5       5.7793      2.00000
      6      10.8898      0.00000
      7      13.9295      0.00000
      8      15.7839      0.00000
      9      20.5154      0.00000
     10      28.2556      0.00000
     11      35.1419      0.00000
     12      41.1442      0.00000
     13      46.3935      0.00000
     14      47.2279      0.00000
     15      52.3189      0.00000
     16      54.2149      0.00000

 k-point    72 :      -0.3077    0.3846    0.0769
  band No.  band energies     occupation 
      1       3.4007      2.00000
      2       3.5236      2.00000
      3       4.2798      2.00000
      4       5.1761      2.00000
      5       5.6642      2.00000
      6      11.4362      0.00000
      7      12.9019      0.00000
      8      15.5767      0.00000
      9      21.5287      0.00000
     10      28.8585      0.00000
     11      39.0054      0.00000
     12      39.3940      0.00000
     13      43.6120      0.00000
     14      45.4537      0.00000
     15      49.7619      0.00000
     16      54.6834      0.00000

 k-point    73 :      -0.4615    0.4615    0.0769
  band No.  band energies     occupation 
      1       2.7238      2.00000
      2       3.1383      2.00000
      3       5.4096      2.00000
      4       5.6478      2.00000
      5       5.8634      2.00000
      6       9.1020      0.00000
      7      15.1082      0.00000
      8      18.8952      0.00000
      9      19.3711      0.00000
     10      26.7143      0.00000
     11      29.0762      0.00000
     12      45.9886      0.00000
     13      50.9975      0.00000
     14      51.9600      0.00000
     15      53.2903      0.00000
     16      57.1262      0.00000

 k-point    74 :      -0.3846    0.4615    0.0769
  band No.  band energies     occupation 
      1       2.8940      2.00000
      2       3.2348      2.00000
      3       5.0589      2.00000
      4       5.5108      2.00000
      5       5.8615      2.00000
      6      10.3935      0.00000
      7      14.6510      0.00000
      8      16.4361      0.00000
      9      19.6133      0.00000
     10      27.6564      0.00000
     11      31.5417      0.00000
     12      43.9147      0.00000
     13      48.3492      0.00000
     14      50.1022      0.00000
     15      54.0869      0.00000
     16      56.9833      0.00000

 k-point    75 :       0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       2.5805      2.00000
      2       3.6569      2.00000
      3       4.1963      2.00000
      4       5.2121      2.00000
      5       5.3163      2.00000
      6       6.6931      2.00000
      7      18.4030      0.00000
      8      19.2545      0.00000
      9      23.2827      0.00000
     10      31.4949      0.00000
     11      33.0262      0.00000
     12      37.4505      0.00000
     13      43.4710      0.00000
     14      47.2934      0.00000
     15      49.2652      0.00000
     16      51.0525      0.00000

 k-point    76 :      -0.4615    0.3077    0.1538
  band No.  band energies     occupation 
      1       3.1519      2.00000
      2       3.7066      2.00000
      3       4.0466      2.00000
      4       5.1166      2.00000
      5       5.5543      2.00000
      6       7.9769      0.00000
      7      15.4671      0.00000
      8      18.9747      0.00000
      9      21.6449      0.00000
     10      31.8418      0.00000
     11      34.3240      0.00000
     12      37.7624      0.00000
     13      44.3553      0.00000
     14      48.1908      0.00000
     15      48.6959      0.00000
     16      50.3561      0.00000

 k-point    77 :      -0.3846    0.3077    0.1538
  band No.  band energies     occupation 
      1       3.3776      2.00000
      2       3.6590      2.00000
      3       4.1345      2.00000
      4       5.0185      2.00000
      5       5.6893      2.00000
      6       9.7947      0.00000
      7      12.6771      0.00000
      8      19.4319      0.00000
      9      20.3666      0.00000
     10      31.7031      0.00000
     11      34.7021      0.00000
     12      40.3440      0.00000
     13      44.2932      0.00000
     14      44.7605      0.00000
     15      48.2573      0.00000
     16      52.8539      0.00000

 k-point    78 :      -0.4615    0.3846    0.1538
  band No.  band energies     occupation 
      1       3.0557      2.00000
      2       3.4781      2.00000
      3       4.3627      2.00000
      4       5.3836      2.00000
      5       5.6479      2.00000
      6       8.2876      0.00000
      7      17.1479      0.00000
      8      18.1438      0.00000
      9      19.0461      0.00000
     10      30.6371      0.00000
     11      32.7532      0.00000
     12      39.0975      0.00000
     13      48.2979      0.00000
     14      48.9657      0.00000
     15      50.7784      0.00000
     16      52.4869      0.00000

 k-point    79 :      -0.3846    0.3846    0.1538
  band No.  band energies     occupation 
      1       3.2749      2.00000
      2       3.5732      2.00000
      3       4.2221      2.00000
      4       5.2412      2.00000
      5       5.7696      2.00000
      6      10.1900      0.00000
      7      14.5301      0.00000
      8      17.6394      0.00000
      9      18.1800      0.00000
     10      31.5111      0.00000
     11      35.1832      0.00000
     12      38.1496      0.00000
     13      45.0231      0.00000
     14      48.7863      0.00000
     15      51.5806      0.00000
     16      55.0195      0.00000

 k-point    80 :      -0.3077    0.3846    0.1538
  band No.  band energies     occupation 
      1       3.4314      2.00000
      2       3.6605      2.00000
      3       4.0623      2.00000
      4       5.1417      2.00000
      5       5.7649      2.00000
      6      11.7530      0.00000
      7      12.6962      0.00000
      8      16.7126      0.00000
      9      18.9334      0.00000
     10      32.0802      0.00000
     11      36.1831      0.00000
     12      39.1571      0.00000
     13      42.0056      0.00000
     14      48.1139      0.00000
     15      51.9490      0.00000
     16      53.9899      0.00000

 k-point    81 :      -0.2308    0.3846    0.1538
  band No.  band energies     occupation 
      1       3.4504      2.00000
      2       3.8187      2.00000
      3       3.8213      2.00000
      4       5.1527      2.00000
      5       5.6481      2.00000
      6       9.6806      0.00000
      7      14.8721      0.00000
      8      16.6147      0.00000
      9      20.1114      0.00000
     10      32.8055      0.00000
     11      34.7753      0.00000
     12      38.4937      0.00000
     13      44.2013      0.00000
     14      46.7394      0.00000
     15      50.5686      0.00000
     16      53.6213      0.00000

 k-point    82 :      -0.3846    0.4615    0.1538
  band No.  band energies     occupation 
      1       3.0479      2.00000
      2       3.3760      2.00000
      3       4.6677      2.00000
      4       5.3986      2.00000
      5       5.8630      2.00000
      6      10.4977      0.00000
      7      15.5699      0.00000
      8      16.4689      0.00000
      9      17.6068      0.00000
     10      30.2090      0.00000
     11      32.5943      0.00000
     12      40.9257      0.00000
     13      46.2118      0.00000
     14      52.0805      0.00000
     15      53.1448      0.00000
     16      56.4065      0.00000

 k-point    83 :      -0.3077    0.4615    0.1538
  band No.  band energies     occupation 
      1       3.2262      2.00000
      2       3.5424      2.00000
      3       4.3566      2.00000
      4       5.2505      2.00000
      5       5.8613      2.00000
      6      12.1032      0.00000
      7      14.1484      0.00000
      8      15.2296      0.00000
      9      17.8858      0.00000
     10      31.3606      0.00000
     11      35.4558      0.00000
     12      38.9282      0.00000
     13      43.2720      0.00000
     14      50.9014      0.00000
     15      54.3726      0.00000
     16      56.5988      0.00000

 k-point    84 :      -0.3077    0.4615    0.2308
  band No.  band energies     occupation 
      1       3.3258      2.00000
      2       3.7819      2.00000
      3       4.0162      2.00000
      4       5.1743      2.00000
      5       5.8622      2.00000
      6      12.2098      0.00000
      7      14.1571      0.00000
      8      16.0929      0.00000
      9      16.5476      0.00000
     10      34.3216      0.00000
     11      35.1858      0.00000
     12      37.3308      0.00000
     13      41.6889      0.00000
     14      52.1056      0.00000
     15      53.2724      0.00000
     16      56.4489      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 -3.032  -0.000  -0.000  -0.000  -0.000  -4.620   0.000   0.000
 -0.000  -3.032   0.000  -0.000  -0.000   0.000  -4.620  -0.000
 -0.000   0.000  -3.020   0.000  -0.000   0.000  -0.000  -4.627
 -0.000  -0.000   0.000  -3.032   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -3.020   0.000   0.000   0.000
 -4.620   0.000   0.000   0.000   0.000  10.217   0.000  -0.000
  0.000  -4.620  -0.000   0.000   0.000   0.000  10.217   0.000
  0.000  -0.000  -4.627  -0.000   0.000  -0.000   0.000  10.222
  0.000   0.000  -0.000  -4.620  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -4.627  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:            1
  1.906   0.000   0.000   0.000   0.000  -0.016   0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.906   0.000  -0.000  -0.000   0.000  -0.016   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   1.926   0.000   0.000   0.000  -0.000  -0.035   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   1.906  -0.000   0.000   0.000  -0.000  -0.016   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000   0.000   1.926  -0.000  -0.000  -0.000   0.000  -0.035   0.000   0.000   0.000   0.000   0.000   0.000
 -0.016  -0.000   0.000   0.000  -0.000   0.016  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.016   0.000  -0.000  -0.000  -0.000   0.016  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.035  -0.000  -0.000   0.000   0.000   0.016  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.016   0.000   0.000  -0.000   0.000   0.016  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.035  -0.000   0.000   0.000   0.000   0.016   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   1.769  -0.170   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.170   0.022   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.232  -0.000  -0.000  -0.015
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.232   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.232   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.015  -0.000  -0.000   0.001
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.015   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.015   0.000


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.442   0.372   9.170   9.984
 
    CHARGE:  cpu time      0.1210: real time      0.1211
    FORLOC:  cpu time      0.0033: real time      0.0033
    FORNL :  cpu time      0.5053: real time      0.5055
    STRESS:  cpu time      0.6830: real time      0.6831
    FORCOR:  cpu time      0.0036: real time      0.0036
    FORHAR:  cpu time      0.0009: real time      0.0009
    MIXING:  cpu time      0.0017: real time      0.0017
    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    60.90472    60.90472    60.90472
  Ewald    -366.27679  -366.27679  -366.27679    -0.00000     0.00000    -0.00000
  Hartree   113.96912   113.96912   113.96912     0.00000     0.00000     0.00000
  E(xc)     -64.30494   -64.30494   -64.30494    -0.00000    -0.00000    -0.00000
  Local      92.37795    92.37795    92.37795     0.00005     0.00005     0.00005
  n-local   -21.24209   -20.23085   -22.16065     1.75515    -1.50460     0.99441
  augment    94.85065    94.85065    94.85065    -0.00003    -0.00003    -0.00003
  Kinetic    88.46115    88.06152    92.53012    -1.77523     2.74114    -2.24754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00623    -0.00623    -0.00623     0.00000    -0.00000     0.00000
  in kB      -0.83061    -0.83061    -0.83061     0.00000    -0.00000     0.00000
  external pressure =       -0.83 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      550.00
  volume of cell :       12.01
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  1.817511172  1.817511172    -0.275101473  0.275101473  0.275101473
     1.817511172  0.000000000  1.817511172     0.275101473 -0.275101473  0.275101473
     1.817511172  1.817511172  0.000000000     0.275101473  0.275101473 -0.275101473

  length of vectors
     2.570348949  2.570348949  2.570348949     0.476489728  0.476489728  0.476489728


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.345E-14 -.235E-13 0.127E-13   0.180E-14 -.239E-14 0.784E-15   0.000E+00 -.496E-23 0.108E-22   -.790E-14 -.144E-13 -.926E-14
 -----------------------------------------------------------------------------------------------
   -.345E-14 -.235E-13 0.127E-13   0.180E-14 -.239E-14 0.784E-15   0.000E+00 -.496E-23 0.108E-22   -.790E-14 -.144E-13 -.926E-14
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -3.72866832 eV

  energy  without entropy=       -3.72807108  energy(sigma->0) =       -3.72836970
 


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


    POTLOK:  cpu time      0.0865: real time      0.0866


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


     LOOP+:  cpu time     20.7563: real time     20.7704
    4ORBIT:  cpu time      0.0000: real time      0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        0.442   0.372   9.170   9.984
 

 total amount of memory used by VASP MPI-rank0    48455. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :       4420. kBytes
   fftplans                                :       2284. kBytes
   grid                                    :       3500. kBytes
   one-center                              :         15. kBytes
   wavefun                                 :       8236. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       22.351
                            User time (sec):       21.220
                          System time (sec):        1.131
                         Elapsed time (sec):       22.449
  
                   Maximum memory used (kb):     1512876.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       324761
                          Major page faults:            1
                 Voluntary context switches:         2857
