 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 19 2020 10:30:36) complex          
  
 executed on             LinuxIFC date 2020.05.19  06:08:15
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   16 groups


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


 INCAR:
 POTCAR:    PAW_PBE Fe 06Sep2000                  

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Fe 06Sep2000                  
   VRHFIN =Fe:  d7 s1                                                           
   LEXCH  = PE                                                                  
   EATOM  =   594.3153 eV,   43.6809 Ry                                         
                                                                                
   TITEL  = PAW_PBE Fe 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   55.847; ZVAL   =    8.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.882; ENMIN  =  200.911 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  511.368                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.442    radius for radial grids                                 
   RDEPT  =    1.890    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -6993.8440   2.0000                                         
     2  0  0.50      -814.6047   2.0000                                         
     2  1  1.50      -693.3689   6.0000                                         
     3  0  0.50       -89.4732   2.0000                                         
     3  1  1.50       -55.6373   6.0000                                         
     3  2  2.50        -3.8151   7.0000                                         
     4  0  0.50        -4.2551   1.0000                                         
     4  1  1.50        -3.4015   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -3.8151135     23  2.300                                             
     2     -5.1756961     23  2.300                                             
     0     -4.2550963     23  2.300                                             
     0      7.2035603     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     18.4316424     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 Fe 06Sep2000                  :
 energy of atom  1       EATOM= -594.3153
 kinetic energy error for atom=    0.6672 (will be added to EATOM!!)
 
 
 POSCAR: # Compound: Fe. Old comment: Fe         
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: # Compound: Fe. Old comment: Fe         
  positions in direct lattice
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-
 
  LATTYP: Found a body centered cubic cell.
 ALAT       =     2.8700000000
  
  Lattice vectors:
  
 A1 = (  -1.4350000000,   1.4350000000,   1.4350000000)
 A2 = (   1.4350000000,  -1.4350000000,   1.4350000000)
 A3 = (   1.4350000000,   1.4350000000,  -1.4350000000)


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 
 body 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 
 body 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 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 body 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 magnetic 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

 
 
 KPOINTS: # No comment                            

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    4    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000    -0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000    -0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    9     1.000000   179.999999    -0.000000    -0.707107    -0.707107     0.000000     0.000000     0.000000
   10    -1.000000   179.999999    -0.000000    -0.707107    -0.707107     0.000000     0.000000     0.000000
   11     1.000000    90.000000     0.000000     1.000000    -0.000000     0.000000     0.000000     0.000000
   12    -1.000000    90.000000     0.000000     1.000000    -0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000    -0.000000    -1.000000     0.000000     0.000000     0.000000
   15     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   16    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   17     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   18    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   19     1.000000    90.000000    -0.000000    -0.000000     1.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000    -0.000000    -0.000000     1.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   23     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   25     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   26    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   27     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   28    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   29     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   31     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   32    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   33     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   35     1.000000    90.000000     1.000000    -0.000000     0.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     1.000000    -0.000000     0.000000     0.000000     0.000000     0.000000
   37     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   39     1.000000   180.000000    -0.000000    -1.000000    -0.000000     0.000000     0.000000     0.000000
   40    -1.000000   180.000000    -0.000000    -1.000000    -0.000000     0.000000     0.000000     0.000000
   41     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   42    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   43     1.000000   180.000000    -0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   44    -1.000000   180.000000    -0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.707107    -0.707107    -0.000000     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.707107    -0.707107    -0.000000     0.000000     0.000000     0.000000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     35 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.111111 -0.000000  0.000000     12.000000
  0.222222  0.000000 -0.000000     12.000000
  0.333333 -0.000000  0.000000     12.000000
  0.444444  0.000000 -0.000000     12.000000
  0.111111  0.111111  0.000000     24.000000
  0.222222  0.111111  0.000000     48.000000
  0.333333  0.111111  0.000000     48.000000
  0.444444  0.111111  0.000000     24.000000
  0.222222  0.222222  0.000000     24.000000
  0.333333  0.222222  0.000000     48.000000
  0.333333  0.333333  0.000000      8.000000
  0.111111  0.111111  0.111111      8.000000
  0.222222  0.111111  0.111111     24.000000
  0.333333  0.111111  0.111111     24.000000
 -0.111111  0.111111  0.111111      6.000000
  0.222222  0.222222  0.111111     24.000000
  0.333333  0.222222  0.111111     24.000000
 -0.222222  0.222222  0.111111     24.000000
 -0.333333  0.333333  0.111111     24.000000
 -0.222222  0.333333  0.111111     24.000000
 -0.444444  0.444444  0.111111     24.000000
 -0.333333  0.444444  0.111111     48.000000
 -0.444444 -0.444444  0.111111     24.000000
 -0.333333 -0.444444  0.111111     24.000000
  0.222222  0.222222  0.222222      8.000000
 -0.222222  0.222222  0.222222      6.000000
 -0.333333  0.333333  0.222222     24.000000
 -0.444444  0.444444  0.222222     24.000000
 -0.333333  0.444444  0.222222     24.000000
 -0.444444 -0.444444  0.222222     24.000000
 -0.333333  0.333333  0.333333      6.000000
 -0.444444  0.444444  0.333333     24.000000
 -0.444444 -0.444444  0.333333      8.000000
 -0.444444  0.444444  0.444444      6.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.038715  0.038715     12.000000
  0.000000  0.077429  0.077429     12.000000
  0.000000  0.116144  0.116144     12.000000
  0.000000  0.154859  0.154859     12.000000
  0.038715  0.038715  0.077429     24.000000
  0.038715  0.077429  0.116144     48.000000
  0.038715  0.116144  0.154859     48.000000
  0.038715  0.154859  0.193573     24.000000
  0.077429  0.077429  0.154859     24.000000
  0.077429  0.116144  0.193573     48.000000
  0.116144  0.116144  0.232288      8.000000
  0.077429  0.077429  0.077429      8.000000
  0.077429  0.116144  0.116144     24.000000
  0.077429  0.154859  0.154859     24.000000
  0.077429  0.000000  0.000000      6.000000
  0.116144  0.116144  0.154859     24.000000
  0.116144  0.154859  0.193573     24.000000
  0.116144 -0.038715  0.000000     24.000000
  0.154859 -0.077429  0.000000     24.000000
  0.154859 -0.038715  0.038715     24.000000
  0.193573 -0.116144  0.000000     24.000000
  0.193573 -0.077429  0.038715     48.000000
 -0.116144 -0.116144 -0.309717     24.000000
 -0.116144 -0.077429 -0.271003     24.000000
  0.154859  0.154859  0.154859      8.000000
  0.154859  0.000000  0.000000      6.000000
  0.193573 -0.038715  0.000000     24.000000
  0.232288 -0.077429  0.000000     24.000000
  0.232288 -0.038715  0.038715     24.000000
 -0.077429 -0.077429 -0.309717     24.000000
  0.232288  0.000000  0.000000      6.000000
  0.271003 -0.038715  0.000000     24.000000
 -0.038715 -0.038715 -0.309717      8.000000
  0.309717  0.000000  0.000000      6.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     35   k-points in BZ     NKDIM =     35   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      1
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =   1000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   3213
   dimension x,y,z NGX =    10 NGY =   10 NGZ =   10
   dimension x,y,z NGXF=    20 NGYF=   20 NGZF=   20
   support grid    NGXF=    20 NGYF=   20 NGZF=   20
   ions per type =               1
   NGX,Y,Z   is equivalent  to a cutoff of   6.69,  6.69,  6.69 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  13.38, 13.38, 13.38 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  # Compound: Fe. Old comment: Fe         

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    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  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  200.0 eV  14.70 Ry    3.83 a.u.   2.87  2.87  2.87*2*pi/ulx,y,z
   ENINI  =  200.0     initial cutoff
   ENAUG  =  511.4 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.141E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  55.85
  Ionic Valenz
   ZVAL   =   8.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =       8.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-05  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.82        79.76
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.437362  2.716221 28.109779  2.066010
  Thomas-Fermi vector in A             =   2.556448
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     10    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 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           12
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


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


  energy-cutoff  :      200.00
  volume of cell :       11.82
      direct lattice vectors                 reciprocal lattice vectors
    -1.435000000  1.435000000  1.435000000     0.000000000  0.348432056  0.348432056
     1.435000000 -1.435000000  1.435000000     0.348432056  0.000000000  0.348432056
     1.435000000  1.435000000 -1.435000000     0.348432056  0.348432056  0.000000000

  length of vectors
     2.485492909  2.485492909  2.485492909     0.492757339  0.492757339  0.492757339


 
 k-points in units of 2pi/SCALE and weight: # No comment                            
   0.00000000  0.00000000  0.00000000       0.001
   0.00000000  0.03871467  0.03871467       0.016
   0.00000000  0.07742935  0.07742935       0.016
   0.00000000  0.11614402  0.11614402       0.016
   0.00000000  0.15485869  0.15485869       0.016
   0.03871467  0.03871467  0.07742935       0.033
   0.03871467  0.07742935  0.11614402       0.066
   0.03871467  0.11614402  0.15485869       0.066
   0.03871467  0.15485869  0.19357336       0.033
   0.07742935  0.07742935  0.15485869       0.033
   0.07742935  0.11614402  0.19357336       0.066
   0.11614402  0.11614402  0.23228804       0.011
   0.07742935  0.07742935  0.07742935       0.011
   0.07742935  0.11614402  0.11614402       0.033
   0.07742935  0.15485869  0.15485869       0.033
   0.07742935 -0.00000000  0.00000000       0.008
   0.11614402  0.11614402  0.15485869       0.033
   0.11614402  0.15485869  0.19357336       0.033
   0.11614402 -0.03871467 -0.00000000       0.033
   0.15485869 -0.07742935 -0.00000000       0.033
   0.15485869 -0.03871467  0.03871467       0.033
   0.19357336 -0.11614402 -0.00000000       0.033
   0.19357336 -0.07742935  0.03871467       0.066
  -0.11614402 -0.11614402 -0.30971738       0.033
  -0.11614402 -0.07742935 -0.27100271       0.033
   0.15485869  0.15485869  0.15485869       0.011
   0.15485869  0.00000000 -0.00000000       0.008
   0.19357336 -0.03871467 -0.00000000       0.033
   0.23228804 -0.07742935 -0.00000000       0.033
   0.23228804 -0.03871467  0.03871467       0.033
  -0.07742935 -0.07742935 -0.30971738       0.033
   0.23228804  0.00000000 -0.00000000       0.008
   0.27100271 -0.03871467 -0.00000000       0.033
  -0.03871467 -0.03871467 -0.30971738       0.011
   0.30971738  0.00000000 -0.00000000       0.008
 
 k-points in reciprocal lattice and weights: # No comment                            
   0.00000000  0.00000000  0.00000000       0.001
   0.11111111 -0.00000000  0.00000000       0.016
   0.22222222  0.00000000 -0.00000000       0.016
   0.33333333 -0.00000000  0.00000000       0.016
   0.44444444  0.00000000 -0.00000000       0.016
   0.11111111  0.11111111  0.00000000       0.033
   0.22222222  0.11111111  0.00000000       0.066
   0.33333333  0.11111111  0.00000000       0.066
   0.44444444  0.11111111  0.00000000       0.033
   0.22222222  0.22222222  0.00000000       0.033
   0.33333333  0.22222222  0.00000000       0.066
   0.33333333  0.33333333  0.00000000       0.011
   0.11111111  0.11111111  0.11111111       0.011
   0.22222222  0.11111111  0.11111111       0.033
   0.33333333  0.11111111  0.11111111       0.033
  -0.11111111  0.11111111  0.11111111       0.008
   0.22222222  0.22222222  0.11111111       0.033
   0.33333333  0.22222222  0.11111111       0.033
  -0.22222222  0.22222222  0.11111111       0.033
  -0.33333333  0.33333333  0.11111111       0.033
  -0.22222222  0.33333333  0.11111111       0.033
  -0.44444444  0.44444444  0.11111111       0.033
  -0.33333333  0.44444444  0.11111111       0.066
  -0.44444444 -0.44444444  0.11111111       0.033
  -0.33333333 -0.44444444  0.11111111       0.033
   0.22222222  0.22222222  0.22222222       0.011
  -0.22222222  0.22222222  0.22222222       0.008
  -0.33333333  0.33333333  0.22222222       0.033
  -0.44444444  0.44444444  0.22222222       0.033
  -0.33333333  0.44444444  0.22222222       0.033
  -0.44444444 -0.44444444  0.22222222       0.033
  -0.33333333  0.33333333  0.33333333       0.008
  -0.44444444  0.44444444  0.33333333       0.033
  -0.44444444 -0.44444444  0.33333333       0.011
  -0.44444444  0.44444444  0.44444444       0.008
 
 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:      79
 k-point  2 :   0.1111-0.0000 0.0000  plane waves:      79
 k-point  3 :   0.2222 0.0000-0.0000  plane waves:      73
 k-point  4 :   0.3333-0.0000 0.0000  plane waves:      77
 k-point  5 :   0.4444 0.0000-0.0000  plane waves:      76
 k-point  6 :   0.1111 0.1111 0.0000  plane waves:      72
 k-point  7 :   0.2222 0.1111 0.0000  plane waves:      72
 k-point  8 :   0.3333 0.1111 0.0000  plane waves:      75
 k-point  9 :   0.4444 0.1111 0.0000  plane waves:      76
 k-point 10 :   0.2222 0.2222 0.0000  plane waves:      74
 k-point 11 :   0.3333 0.2222 0.0000  plane waves:      78
 k-point 12 :   0.3333 0.3333 0.0000  plane waves:      77
 k-point 13 :   0.1111 0.1111 0.1111  plane waves:      68
 k-point 14 :   0.2222 0.1111 0.1111  plane waves:      77
 k-point 15 :   0.3333 0.1111 0.1111  plane waves:      76
 k-point 16 :  -0.1111 0.1111 0.1111  plane waves:      75
 k-point 17 :   0.2222 0.2222 0.1111  plane waves:      73
 k-point 18 :   0.3333 0.2222 0.1111  plane waves:      76
 k-point 19 :  -0.2222 0.2222 0.1111  plane waves:      76
 k-point 20 :  -0.3333 0.3333 0.1111  plane waves:      74
 k-point 21 :  -0.2222 0.3333 0.1111  plane waves:      76
 k-point 22 :  -0.4444 0.4444 0.1111  plane waves:      74
 k-point 23 :  -0.3333 0.4444 0.1111  plane waves:      75
 k-point 24 :  -0.4444-0.4444 0.1111  plane waves:      78
 k-point 25 :  -0.3333-0.4444 0.1111  plane waves:      76
 k-point 26 :   0.2222 0.2222 0.2222  plane waves:      74
 k-point 27 :  -0.2222 0.2222 0.2222  plane waves:      75
 k-point 28 :  -0.3333 0.3333 0.2222  plane waves:      77
 k-point 29 :  -0.4444 0.4444 0.2222  plane waves:      79
 k-point 30 :  -0.3333 0.4444 0.2222  plane waves:      79
 k-point 31 :  -0.4444-0.4444 0.2222  plane waves:      81
 k-point 32 :  -0.3333 0.3333 0.3333  plane waves:      79
 k-point 33 :  -0.4444 0.4444 0.3333  plane waves:      80
 k-point 34 :  -0.4444-0.4444 0.3333  plane waves:      80
 k-point 35 :  -0.4444 0.4444 0.4444  plane waves:      80

 maximum and minimum number of plane-waves per node :        81       68

 maximum number of plane-waves:        81
 maximum index in each direction: 
   IXMAX=    3   IYMAX=    3   IZMAX=    2
   IXMIN=   -3   IYMIN=   -3   IZMIN=   -3


 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    30831. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        485. kBytes
   fftplans  :         27. kBytes
   grid      :        145. kBytes
   one-center:         31. kBytes
   wavefun   :        143. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  5   NGY =  5   NGZ =  5
  (NGX  = 20   NGY  = 20   NGZ  = 20)
  gives a total of    125 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron       8.0000000 magnetization       4.0000000
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          400 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.778
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0021: real time    0.0021


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


    POTLOK:  cpu time    0.0114: real time    0.0494
    SETDIJ:  cpu time    0.0081: real time    0.0081
     EDDAV:  cpu time    0.3654: real time    0.3870
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.3861: real time    0.4457

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.7688827E+01  (-0.2809721E+03)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =      -114.58202356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.88679299
  PAW double counting   =       552.89180568     -560.64780826
  entropy T*S    EENTRO =        -0.00160544
  eigenvalues    EBANDS =        40.94135750
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.68882672 eV

  energy without entropy =       -7.68722128  energy(sigma->0) =       -7.68829158


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




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


     EDDAV:  cpu time    0.2704: real time    0.2707
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.2713: real time    0.2715

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.9267470E+00  (-0.9020145E+00)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =      -114.58202356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.88679299
  PAW double counting   =       552.89180568     -560.64780826
  entropy T*S    EENTRO =         0.00049216
  eigenvalues    EBANDS =        40.01251295
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.61557368 eV

  energy without entropy =       -8.61606584  energy(sigma->0) =       -8.61573774


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




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


     EDDAV:  cpu time    0.4044: real time    0.4048
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.4053: real time    0.4057

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.6495261E-03  (-0.6495281E-03)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =      -114.58202356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.88679299
  PAW double counting   =       552.89180568     -560.64780826
  entropy T*S    EENTRO =         0.00049048
  eigenvalues    EBANDS =        40.01186510
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.61622321 eV

  energy without entropy =       -8.61671369  energy(sigma->0) =       -8.61638670


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




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


     EDDAV:  cpu time    0.3146: real time    0.3149
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.3155: real time    0.3157

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.6346227E-07  (-0.6355518E-07)
 number of electron       8.0000000 magnetization       4.0000000
 augmentation part        8.0000000 magnetization       4.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =      -114.58202356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.88679299
  PAW double counting   =       552.89180568     -560.64780826
  entropy T*S    EENTRO =         0.00049048
  eigenvalues    EBANDS =        40.01186504
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.61622327 eV

  energy without entropy =       -8.61671375  energy(sigma->0) =       -8.61638677


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




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


     EDDAV:  cpu time    0.3098: real time    0.3101
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0110: real time    0.0128
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.3222: real time    0.3244

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.7277094E-09  (-0.3342391E-12)
 number of electron       7.9999988 magnetization       1.7970945
 augmentation part        3.5442832 magnetization       1.0494053

 Broyden mixing:
  rms(total) = 0.14033E+01    rms(broyden)= 0.14014E+01
  rms(prec ) = 0.36766E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =      -114.58202356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         5.88679299
  PAW double counting   =       552.89180568     -560.64780826
  entropy T*S    EENTRO =         0.00049048
  eigenvalues    EBANDS =        40.01186504
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -8.61622327 eV

  energy without entropy =       -8.61671375  energy(sigma->0) =       -8.61638677


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




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


    POTLOK:  cpu time    0.0034: real time    0.0034
    SETDIJ:  cpu time    0.0066: real time    0.0066
     EDDAV:  cpu time    0.2774: real time    0.2775
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0032: real time    0.0032
    MIXING:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.2919: real time    0.2920

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) : 0.9120833E+00  (-0.1559708E+01)
 number of electron       7.9999985 magnetization       2.2494342
 augmentation part        4.2249209 magnetization       1.8431347

 Broyden mixing:
  rms(total) = 0.36902E+00    rms(broyden)= 0.36471E+00
  rms(prec ) = 0.64552E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  0.7652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =       -96.61590724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         3.72734181
  PAW double counting   =       609.43645465     -614.32372928
  entropy T*S    EENTRO =        -0.00056366
  eigenvalues    EBANDS =        22.24960933
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.70414002 eV

  energy without entropy =       -7.70357636  energy(sigma->0) =       -7.70395214


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




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


    POTLOK:  cpu time    0.0034: real time    0.0034
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    0.3115: real time    0.3115
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.0032: real time    0.0032
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3258: real time    0.3258

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.4093337E-02  (-0.5122172E-01)
 number of electron       7.9999986 magnetization       2.3095597
 augmentation part        4.0982451 magnetization       1.8424432

 Broyden mixing:
  rms(total) = 0.18377E+00    rms(broyden)= 0.18362E+00
  rms(prec ) = 0.23257E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7543
  0.8729  0.6358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =       -98.94907043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.20010020
  PAW double counting   =       639.40261428     -645.43990111
  entropy T*S    EENTRO =        -0.00076412
  eigenvalues    EBANDS =        25.25613345
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.70823336 eV

  energy without entropy =       -7.70746924  energy(sigma->0) =       -7.70797865


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




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


    POTLOK:  cpu time    0.0036: real time    0.0036
    SETDIJ:  cpu time    0.0065: real time    0.0065
     EDDAV:  cpu time    0.3114: real time    0.3114
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0031: real time    0.0031
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3258: real time    0.3258

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.1164835E-02  (-0.4916988E-03)
 number of electron       7.9999986 magnetization       2.4294660
 augmentation part        4.1090751 magnetization       1.9499207

 Broyden mixing:
  rms(total) = 0.85175E-01    rms(broyden)= 0.85104E-01
  rms(prec ) = 0.11101E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1712
  2.0843  0.8393  0.5901

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =       -98.50607327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.21528383
  PAW double counting   =       658.08546289     -664.40161479
  entropy T*S    EENTRO =         0.00077455
  eigenvalues    EBANDS =        25.07644390
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.70706852 eV

  energy without entropy =       -7.70784308  energy(sigma->0) =       -7.70732671


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




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


    POTLOK:  cpu time    0.0033: real time    0.0033
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    0.3596: real time    0.3597
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.0031: real time    0.0031
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3734: real time    0.3735

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.2877399E-02  (-0.5668725E-03)
 number of electron       7.9999986 magnetization       2.4077611
 augmentation part        4.1170464 magnetization       1.9227002

 Broyden mixing:
  rms(total) = 0.30901E-01    rms(broyden)= 0.30337E-01
  rms(prec ) = 0.33028E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0800
  2.1078  0.8133  0.8133  0.5857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =       -97.85015819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.31224099
  PAW double counting   =       696.99864222     -703.93144998
  entropy T*S    EENTRO =         0.00117060
  eigenvalues    EBANDS =        24.94270888
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.70419113 eV

  energy without entropy =       -7.70536173  energy(sigma->0) =       -7.70458133


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




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


    POTLOK:  cpu time    0.0033: real time    0.0033
    SETDIJ:  cpu time    0.0064: real time    0.0064
     EDDAV:  cpu time    0.2916: real time    0.2916
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.3022: real time    0.3022

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.4201117E-05  (-0.2187297E-04)
 number of electron       7.9999986 magnetization       2.4077611
 augmentation part        4.1170464 magnetization       1.9227002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        58.47213163
  Ewald energy   TEWEN  =      -584.29755670
  -Hartree energ DENC   =       -97.86484061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =         4.29557538
  PAW double counting   =       698.51048955     -705.46679282
  entropy T*S    EENTRO =         0.00127572
  eigenvalues    EBANDS =        24.99744309
  atomic energy  EATOM  =       593.64807943
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -7.70419533 eV

  energy without entropy =       -7.70547105  energy(sigma->0) =       -7.70462057


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




 average (electrostatic) potential at core
  the test charge radii are     1.0103
  (the norm of the test charge is              1.0000)
       1 -44.0920
 
 
 
 E-fermi :   5.1675     XC(G=0): -12.8585     alpha+bet :-13.1138


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.8075      1.00000
      2       2.9175      1.00000
      3       2.9175      1.00000
      4       2.9176      1.00000
      5       3.9521      1.00000
      6       3.9521      1.00000
      7      30.1150      0.00000
      8      30.1152      0.00000
      9      30.1153      0.00000
     10      35.0399      0.00000
     11      35.0399      0.00000
     12      36.9852      0.00000
     13      36.9859      0.00000
     14      36.9860      0.00000
     15      38.0097      0.00000
     16      38.0126      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.3191      1.00000
      2       2.7981      1.00000
      3       2.9172      1.00000
      4       3.1979      1.00000
      5       3.8547      1.00000
      6       3.9701      1.00000
      7      27.2727      0.00000
      8      29.2306      0.00000
      9      29.8493      0.00000
     10      33.3612      0.00000
     11      33.8433      0.00000
     12      33.8501      0.00000
     13      36.9546      0.00000
     14      39.2445      0.00000
     15      40.3535      0.00000
     16      41.9852      0.00000

 k-point     3 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -1.0046      1.00000
      2       2.5312      1.00000
      3       2.8889      1.00000
      4       3.8531      1.00000
      5       3.8776      1.00000
      6       4.3331      1.00000
      7      22.2287      0.00000
      8      26.9237      0.00000
      9      29.4447      0.00000
     10      29.6762      0.00000
     11      32.4075      0.00000
     12      35.0740      0.00000
     13      38.9536      0.00000
     14      42.5588      0.00000
     15      45.5914      0.00000
     16      46.3932      0.00000

 k-point     4 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1       0.2595      1.00000
      2       2.2065      1.00000
      3       3.3321      1.00000
      4       4.0351      1.00000
      5       4.3048      1.00000
      6       4.6963      1.00000
      7      17.0160      0.00000
      8      24.7760      0.00000
      9      26.7912      0.00000
     10      29.1138      0.00000
     11      32.0007      0.00000
     12      37.9837      0.00000
     13      39.4579      0.00000
     14      47.3181      0.00000
     15      50.5055      0.00000
     16      50.7571      0.00000

 k-point     5 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1       0.5272      1.00000
      2       1.9857      1.00000
      3       4.1991      1.00000
      4       4.2518      1.00000
      5       5.3073     -0.03187
      6       5.4218     -0.00096
      7      13.0585      0.00000
      8      23.6037      0.00000
      9      25.1506      0.00000
     10      28.9194      0.00000
     11      32.2316      0.00000
     12      39.3433      0.00000
     13      41.8896      0.00000
     14      46.5456      0.00000
     15      51.5754      0.00000
     16      52.9100      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -1.4036      1.00000
      2       2.7160      1.00000
      3       2.8284      1.00000
      4       3.7554      1.00000
      5       3.8413      1.00000
      6       4.2915      1.00000
      7      24.6897      0.00000
      8      25.7431      0.00000
      9      29.6469      0.00000
     10      30.5351      0.00000
     11      33.7626      0.00000
     12      35.3441      0.00000
     13      39.1090      0.00000
     14      39.4403      0.00000
     15      43.9735      0.00000
     16      45.0002      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1       0.0506      1.00000
      2       2.4123      1.00000
      3       2.7287      1.00000
      4       3.8526      1.00000
      5       4.3785      1.00000
      6       4.7575      1.00000
      7      19.8702      0.00000
      8      23.2234      0.00000
      9      26.8442      0.00000
     10      30.4873      0.00000
     11      34.5992      0.00000
     12      35.6425      0.00000
     13      41.7014      0.00000
     14      42.5270      0.00000
     15      46.4566      0.00000
     16      50.0186      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1       0.7438      1.00000
      2       2.1304      1.00000
      3       3.3633      1.00000
      4       4.0724      1.00000
      5       4.5599      1.00000
      6       6.0266     -0.00000
      7      15.0277      0.00000
      8      21.7087      0.00000
      9      24.9308      0.00000
     10      30.3160      0.00000
     11      34.7306      0.00000
     12      36.9976      0.00000
     13      42.6139      0.00000
     14      47.2469      0.00000
     15      48.0690      0.00000
     16      52.2058      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1       0.7491      1.00000
      2       2.0294      1.00000
      3       3.7892      1.00000
      4       4.1425      1.00000
      5       4.7712      1.00000
      6       7.3971     -0.00000
      7      12.3774      0.00000
      8      21.1516      0.00000
      9      24.2428      0.00000
     10      30.2968      0.00000
     11      34.7462      0.00000
     12      37.7174      0.00000
     13      43.5371      0.00000
     14      46.0223      0.00000
     15      52.4014      0.00000
     16      53.8659      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1       1.1276      1.00000
      2       2.2248      1.00000
      3       2.6112      1.00000
      4       3.9277      1.00000
      5       4.4956      1.00000
      6       6.2677     -0.00000
      7      17.8277      0.00000
      8      18.4069      0.00000
      9      25.1511      0.00000
     10      31.1939      0.00000
     11      34.7710      0.00000
     12      39.7896      0.00000
     13      42.0388      0.00000
     14      44.6897      0.00000
     15      46.4865      0.00000
     16      51.9014      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1       1.3176      1.00000
      2       2.0608      1.00000
      3       2.7996      1.00000
      4       4.1042      1.00000
      5       4.4998      1.00000
      6       8.6625      0.00000
      7      13.6245      0.00000
      8      17.1052      0.00000
      9      24.2148      0.00000
     10      31.6053      0.00000
     11      35.2366      0.00000
     12      40.2117      0.00000
     13      42.5727      0.00000
     14      46.9027      0.00000
     15      49.7222      0.00000
     16      53.4659      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       1.6685      1.00000
      2       2.2296      1.00000
      3       2.2297      1.00000
      4       4.3794      1.00000
      5       4.3798      1.00000
      6      11.8917      0.00000
      7      11.8919      0.00000
      8      14.4133      0.00000
      9      24.0001      0.00000
     10      33.4855      0.00000
     11      33.4860      0.00000
     12      41.0329      0.00000
     13      46.8396      0.00000
     14      46.9240      0.00000
     15      46.9245      0.00000
     16      54.2641      0.00000

 k-point    13 :       0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1      -0.1915      1.00000
      2       2.4672      1.00000
      3       2.4672      1.00000
      4       4.2543      1.00000
      5       4.2543      1.00000
      6       4.8081      1.00000
      7      22.4734      0.00000
      8      22.4735      0.00000
      9      24.5157      0.00000
     10      32.8168      0.00000
     11      38.1326      0.00000
     12      38.1331      0.00000
     13      38.6784      0.00000
     14      38.6784      0.00000
     15      43.4041      0.00000
     16      51.8984      0.00000

 k-point    14 :       0.2222    0.1111    0.1111
  band No.  band energies     occupation 
      1       1.0356      1.00000
      2       2.0861      1.00000
      3       2.4248      1.00000
      4       4.0811      1.00000
      5       4.2840      1.00000
      6       6.0323     -0.00000
      7      17.6709      0.00000
      8      20.7232      0.00000
      9      21.8675      0.00000
     10      33.7579      0.00000
     11      37.6967      0.00000
     12      39.2171      0.00000
     13      40.6957      0.00000
     14      43.3321      0.00000
     15      45.4581      0.00000
     16      52.7999      0.00000

 k-point    15 :       0.3333    0.1111    0.1111
  band No.  band energies     occupation 
      1       1.1295      1.00000
      2       1.9664      1.00000
      3       3.2957      1.00000
      4       4.1579      1.00000
      5       4.3218      1.00000
      6       8.1307      0.00000
      7      13.4395      0.00000
      8      19.8797      0.00000
      9      20.6769      0.00000
     10      33.7119      0.00000
     11      37.6323      0.00000
     12      40.4014      0.00000
     13      42.5950      0.00000
     14      47.3999      0.00000
     15      49.4560      0.00000
     16      49.6528      0.00000

 k-point    16 :      -0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1      -1.8466      1.00000
      2       2.9995      1.00000
      3       2.9995      1.00000
      4       3.2039      1.00000
      5       3.5682      1.00000
      6       4.3019      1.00000
      7      26.4809      0.00000
      8      28.4951      0.00000
      9      28.4956      0.00000
     10      30.0671      0.00000
     11      34.2647      0.00000
     12      34.2649      0.00000
     13      38.3758      0.00000
     14      40.9500      0.00000
     15      41.1671      0.00000
     16      44.6904      0.00000

 k-point    17 :       0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1       1.6846      1.00000
      2       2.0727      1.00000
      3       2.4418      1.00000
      4       4.2498      1.00000
      5       4.3590      1.00000
      6       8.3436      0.00000
      7      15.9984      0.00000
      8      16.7126      0.00000
      9      20.0491      0.00000
     10      35.9897      0.00000
     11      39.1408      0.00000
     12      41.6583      0.00000
     13      42.9818      0.00000
     14      46.0485      0.00000
     15      46.4007      0.00000
     16      50.2729      0.00000

 k-point    18 :       0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1       1.6194      1.00000
      2       1.9972      1.00000
      3       2.6351      1.00000
      4       4.2914      1.00000
      5       4.3325      1.00000
      6      10.7286      0.00000
      7      12.8620      0.00000
      8      15.9283      0.00000
      9      19.5573      0.00000
     10      36.5828      0.00000
     11      39.2645      0.00000
     12      42.3820      0.00000
     13      46.0733      0.00000
     14      46.0863      0.00000
     15      48.8555      0.00000
     16      50.5240      0.00000

 k-point    19 :      -0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1      -0.5956      1.00000
      2       2.7862      1.00000
      3       2.8775      1.00000
      4       3.4595      1.00000
      5       3.7707      1.00000
      6       4.4472      1.00000
      7      22.5556      0.00000
      8      25.8382      0.00000
      9      26.2171      0.00000
     10      29.9287      0.00000
     11      33.4203      0.00000
     12      34.5763      0.00000
     13      40.8379      0.00000
     14      43.9972      0.00000
     15      44.5248      0.00000
     16      48.2007      0.00000

 k-point    20 :      -0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1       0.6028      1.00000
      2       2.5388      1.00000
      3       2.8351      1.00000
      4       3.8643      1.00000
      5       4.7428      1.00000
      6       4.9936      1.01688
      7      17.4470      0.00000
      8      24.1681      0.00000
      9      24.1883      0.00000
     10      31.3355      0.00000
     11      32.3601      0.00000
     12      34.8431      0.00000
     13      43.4076      0.00000
     14      45.6852      0.00000
     15      47.9540      0.00000
     16      49.6896      0.00000

 k-point    21 :      -0.2222    0.3333    0.1111
  band No.  band energies     occupation 
      1       0.5953      1.00000
      2       2.4524      1.00000
      3       2.8758      1.00000
      4       3.5169      1.00000
      5       4.4528      1.00000
      6       5.0247      1.03068
      7      20.2800      0.00000
      8      20.8940      0.00000
      9      26.9611      0.00000
     10      27.9399      0.00000
     11      33.1654      0.00000
     12      38.0646      0.00000
     13      41.1612      0.00000
     14      43.9096      0.00000
     15      48.3012      0.00000
     16      48.5000      0.00000

 k-point    22 :      -0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1       0.8094      1.00000
      2       2.3329      1.00000
      3       3.1674      1.00000
      4       4.0375      1.00000
      5       5.3572     -0.01100
      6       6.8245     -0.00000
      7      13.2521      0.00000
      8      22.8373      0.00000
      9      23.2366      0.00000
     10      31.8183      0.00000
     11      33.0814      0.00000
     12      34.8253      0.00000
     13      41.1459      0.00000
     14      49.3106      0.00000
     15      51.3534      0.00000
     16      55.1810      0.00000

 k-point    23 :      -0.3333    0.4444    0.1111
  band No.  band energies     occupation 
      1       1.2276      1.00000
      2       2.2707      1.00000
      3       2.7695      1.00000
      4       3.8654      1.00000
      5       4.8978      1.00046
      6       6.9897     -0.00000
      7      15.6684      0.00000
      8      19.1531      0.00000
      9      25.8485      0.00000
     10      29.3635      0.00000
     11      32.6947      0.00000
     12      38.3999      0.00000
     13      40.3896      0.00000
     14      45.6857      0.00000
     15      51.8754      0.00000
     16      53.4680      0.00000

 k-point    24 :      -0.4444   -0.4444    0.1111
  band No.  band energies     occupation 
      1       1.1824      1.00000
      2       2.4265      1.00000
      3       2.5439      1.00000
      4       3.9500      1.00000
      5       5.0516      1.03474
      6       9.0516      0.00000
      7      12.5809      0.00000
      8      18.5248      0.00000
      9      25.3097      0.00000
     10      30.8855      0.00000
     11      32.0533      0.00000
     12      37.0884      0.00000
     13      39.7061      0.00000
     14      51.0272      0.00000
     15      52.3186      0.00000
     16      53.9818      0.00000

 k-point    25 :      -0.3333   -0.4444    0.1111
  band No.  band energies     occupation 
      1       1.8009      1.00000
      2       1.8644      1.00000
      3       2.4871      1.00000
      4       4.2400      1.00000
      5       4.7948      1.00000
      6      10.0338      0.00000
      7      14.0039      0.00000
      8      15.2193      0.00000
      9      28.1242      0.00000
     10      28.4347      0.00000
     11      31.0305      0.00000
     12      37.3857      0.00000
     13      44.9324      0.00000
     14      45.3715      0.00000
     15      51.6883      0.00000
     16      56.3532      0.00000

 k-point    26 :       0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1       2.0524      1.00000
      2       2.0524      1.00000
      3       2.2576      1.00000
      4       4.3248      1.00000
      5       4.3248      1.00000
      6      11.2361      0.00000
      7      15.0496      0.00000
      8      15.0498      0.00000
      9      16.2848      0.00000
     10      40.8849      0.00000
     11      42.5503      0.00000
     12      42.5506      0.00000
     13      43.9553      0.00000
     14      46.7586      0.00000
     15      46.7586      0.00000
     16      50.5647      0.00000

 k-point    27 :      -0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1       0.3902      1.00000
      2       2.6935      1.00000
      3       3.3085      1.00000
      4       3.3086      1.00000
      5       3.7868      1.00000
      6       4.9422      1.00324
      7      23.3844      0.00000
      8      23.4010      0.00000
      9      23.4015      0.00000
     10      25.5257      0.00000
     11      37.4207      0.00000
     12      37.4209      0.00000
     13      39.0649      0.00000
     14      43.0161      0.00000
     15      45.2401      0.00000
     16      50.8426      0.00000

 k-point    28 :      -0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1       1.1765      1.00000
      2       2.1537      1.00000
      3       3.2153      1.00000
      4       3.6617      1.00000
      5       4.5392      1.00000
      6       6.2219     -0.00000
      7      18.4526      0.00000
      8      21.0613      0.00000
      9      23.0806      0.00000
     10      26.2098      0.00000
     11      36.8578      0.00000
     12      37.6061      0.00000
     13      39.6150      0.00000
     14      43.4009      0.00000
     15      48.0269      0.00000
     16      54.2984      0.00000

 k-point    29 :      -0.4444    0.4444    0.2222
  band No.  band energies     occupation 
      1       1.2267      1.00000
      2       1.9755      1.00000
      3       3.0565      1.00000
      4       3.7772      1.00000
      5       5.2357      0.04656
      6       8.8275      0.00000
      7      13.8656      0.00000
      8      19.7024      0.00000
      9      22.5230      0.00000
     10      28.6122      0.00000
     11      33.9718      0.00000
     12      36.0378      0.00000
     13      39.2684      0.00000
     14      49.0739      0.00000
     15      53.2871      0.00000
     16      56.1474      0.00000

 k-point    30 :      -0.3333    0.4444    0.2222
  band No.  band energies     occupation 
      1       1.4373      1.00000
      2       1.5903      1.00000
      3       3.2955      1.00000
      4       4.0556      1.00000
      5       4.8816      1.00020
      6       8.6331      0.00000
      7      16.5400      0.00000
      8      17.0401      0.00000
      9      24.2361      0.00000
     10      25.6199      0.00000
     11      33.4605      0.00000
     12      37.1368      0.00000
     13      43.3632      0.00000
     14      44.1850      0.00000
     15      51.6301      0.00000
     16      57.1344      0.00000

 k-point    31 :      -0.4444   -0.4444    0.2222
  band No.  band energies     occupation 
      1       1.3115      1.00000
      2       1.5282      1.00000
      3       3.1438      1.00000
      4       4.2847      1.00000
      5       5.0793      1.00832
      6      11.3844      0.00000
      7      13.1684      0.00000
      8      16.2055      0.00000
      9      24.3081      0.00000
     10      27.0488      0.00000
     11      30.7265      0.00000
     12      36.7783      0.00000
     13      43.6723      0.00000
     14      48.9596      0.00000
     15      50.9138      0.00000
     16      57.1661      0.00000

 k-point    32 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       1.2652      1.00000
      2       1.5142      1.00000
      3       4.0211      1.00000
      4       4.0212      1.00000
      5       4.5369      1.00000
      6       8.1164      0.00000
      7      18.5827      0.00000
      8      18.5831      0.00000
      9      21.6948      0.00000
     10      23.3885      0.00000
     11      33.4475      0.00000
     12      40.9412      0.00000
     13      42.8512      0.00000
     14      42.8514      0.00000
     15      47.8533      0.00000
     16      59.7287      0.00000

 k-point    33 :      -0.4444    0.4444    0.3333
  band No.  band energies     occupation 
      1       1.0747      1.00000
      2       1.1679      1.00000
      3       4.1213      1.00000
      4       4.3473      1.00000
      5       5.1220      0.84457
      6      10.9851      0.00000
      7      15.0281      0.00000
      8      17.0931      0.00000
      9      21.8677      0.00000
     10      24.2261      0.00000
     11      29.4240      0.00000
     12      40.6697      0.00000
     13      44.0195      0.00000
     14      47.7718      0.00000
     15      51.5252      0.00000
     16      55.8974      0.00000

 k-point    34 :      -0.4444   -0.4444    0.3333
  band No.  band energies     occupation 
      1       0.9610      1.00000
      2       0.9610      1.00000
      3       4.2085      1.00000
      4       4.9951      1.01751
      5       4.9954      1.01761
      6      13.9440      0.00000
      7      13.9445      0.00000
      8      14.8217      0.00000
      9      23.0542      0.00000
     10      23.0545      0.00000
     11      27.2817      0.00000
     12      41.1596      0.00000
     13      47.3716      0.00000
     14      49.6540      0.00000
     15      49.6543      0.00000
     16      56.6750      0.00000

 k-point    35 :      -0.4444    0.4444    0.4444
  band No.  band energies     occupation 
      1       0.7593      1.00000
      2       0.7788      1.00000
      3       4.9852      1.01355
      4       4.9853      1.01357
      5       5.0909      0.98103
      6      13.4621      0.00000
      7      15.4864      0.00000
      8      15.4868      0.00000
      9      21.0484      0.00000
     10      21.9626      0.00000
     11      26.0348      0.00000
     12      43.6221      0.00000
     13      49.2880      0.00000
     14      49.2882      0.00000
     15      50.9683      0.00000
     16      55.3189      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.6024      1.00000
      2       5.0476      1.03536
      3       5.0476      1.03536
      4       5.0486      1.03526
      5       6.8013     -0.00000
      6       6.8013     -0.00000
      7      29.8516      0.00000
      8      29.8517      0.00000
      9      29.8521      0.00000
     10      35.1279      0.00000
     11      35.1280      0.00000
     12      38.2380      0.00000
     13      38.2383      0.00000
     14      38.2412      0.00000
     15      38.6126      0.00000
     16      38.6152      0.00000

 k-point     2 :       0.1111   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -2.1107      1.00000
      2       4.8994      1.00050
      3       5.0258      1.03113
      4       5.3515     -0.01297
      5       6.6631     -0.00000
      6       6.8208     -0.00000
      7      27.3827      0.00000
      8      29.1215      0.00000
      9      29.7371      0.00000
     10      34.1690      0.00000
     11      34.2991      0.00000
     12      34.6662      0.00000
     13      37.0657      0.00000
     14      39.7276      0.00000
     15      41.2214      0.00000
     16      42.8654      0.00000

 k-point     3 :       0.2222    0.0000   -0.0000
  band No.  band energies     occupation 
      1      -0.7460      1.00000
      2       4.5612      1.00000
      3       4.8809      1.00019
      4       6.0809     -0.00000
      5       6.5863     -0.00000
      6       7.1722     -0.00000
      7      22.7866      0.00000
      8      26.9938      0.00000
      9      29.5830      0.00000
     10      30.5435      0.00000
     11      33.0382      0.00000
     12      35.3065      0.00000
     13      39.1932      0.00000
     14      42.8550      0.00000
     15      46.3423      0.00000
     16      47.3079      0.00000

 k-point     4 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1       0.9708      1.00000
      2       4.1681      1.00000
      3       4.7436      1.00000
      4       6.6603     -0.00000
      5       7.0368     -0.00000
      6       7.1722     -0.00000
      7      17.9177      0.00000
      8      24.8596      0.00000
      9      27.5621      0.00000
     10      29.4456      0.00000
     11      32.6055      0.00000
     12      38.2439      0.00000
     13      39.6644      0.00000
     14      47.5015      0.00000
     15      51.1569      0.00000
     16      51.3656      0.00000

 k-point     5 :       0.4444    0.0000   -0.0000
  band No.  band energies     occupation 
      1       1.8754      1.00000
      2       3.9066      1.00000
      3       5.7347     -0.00000
      4       6.8832     -0.00000
      5       7.1502     -0.00000
      6       7.7417     -0.00000
      7      14.3831      0.00000
      8      23.6609      0.00000
      9      25.8377      0.00000
     10      29.3518      0.00000
     11      32.8383      0.00000
     12      39.4195      0.00000
     13      42.1849      0.00000
     14      47.1072      0.00000
     15      52.3443      0.00000
     16      53.1039      0.00000

 k-point     6 :       0.1111    0.1111    0.0000
  band No.  band energies     occupation 
      1      -1.1759      1.00000
      2       4.7597      1.00000
      3       4.8787      1.00017
      4       5.9428     -0.00000
      5       6.5777     -0.00000
      6       7.1296     -0.00000
      7      25.0049      0.00000
      8      26.1108      0.00000
      9      30.4191      0.00000
     10      30.4423      0.00000
     11      34.0969      0.00000
     12      35.9759      0.00000
     13      39.5826      0.00000
     14      39.6494      0.00000
     15      44.5685      0.00000
     16      45.6449      0.00000

 k-point     7 :       0.2222    0.1111    0.0000
  band No.  band energies     occupation 
      1       0.4452      1.00000
      2       4.3859      1.00000
      3       4.5959      1.00000
      4       6.5104     -0.00000
      5       6.9496     -0.00000
      6       7.2394     -0.00000
      7      20.5732      0.00000
      8      23.6735      0.00000
      9      27.4718      0.00000
     10      30.6120      0.00000
     11      34.9975      0.00000
     12      36.0606      0.00000
     13      41.8912      0.00000
     14      43.0037      0.00000
     15      46.9389      0.00000
     16      50.6209      0.00000

 k-point     8 :       0.3333    0.1111    0.0000
  band No.  band energies     occupation 
      1       1.8705      1.00000
      2       4.0447      1.00000
      3       4.7380      1.00000
      4       6.7031     -0.00000
      5       7.2851     -0.00000
      6       8.0240      0.00000
      7      16.0775      0.00000
      8      22.1715      0.00000
      9      25.4620      0.00000
     10      30.5913      0.00000
     11      35.2297      0.00000
     12      37.2227      0.00000
     13      42.9265      0.00000
     14      47.7359      0.00000
     15      48.5397      0.00000
     16      52.7328      0.00000

 k-point     9 :       0.4444    0.1111    0.0000
  band No.  band energies     occupation 
      1       2.2089      1.00000
      2       3.9233      1.00000
      3       5.2919     -0.03540
      4       6.8004     -0.00000
      5       7.3045     -0.00000
      6       8.8204      0.00000
      7      13.7909      0.00000
      8      21.6121      0.00000
      9      24.7288      0.00000
     10      30.6145      0.00000
     11      35.2890      0.00000
     12      37.7744      0.00000
     13      44.4256      0.00000
     14      45.9749      0.00000
     15      53.2670      0.00000
     16      54.3885      0.00000

 k-point    10 :       0.2222    0.2222    0.0000
  band No.  band energies     occupation 
      1       1.9781      1.00000
      2       4.0849      1.00000
      3       4.3304      1.00000
      4       6.5550     -0.00000
      5       7.2569     -0.00000
      6       8.2680      0.00000
      7      18.6213      0.00000
      8      19.1567      0.00000
      9      25.7032      0.00000
     10      31.2961      0.00000
     11      35.0801      0.00000
     12      40.1228      0.00000
     13      42.4369      0.00000
     14      45.4295      0.00000
     15      46.7769      0.00000
     16      52.3594      0.00000

 k-point    11 :       0.3333    0.2222    0.0000
  band No.  band energies     occupation 
      1       2.8123      1.00000
      2       3.8744      1.00000
      3       4.3447      1.00000
      4       6.7461     -0.00000
      5       7.1802     -0.00000
      6      10.1011      0.00000
      7      14.7368      0.00000
      8      17.8671      0.00000
      9      24.7530      0.00000
     10      31.7737      0.00000
     11      35.3676      0.00000
     12      40.6450      0.00000
     13      43.3895      0.00000
     14      47.2232      0.00000
     15      50.0157      0.00000
     16      53.7871      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1       3.3861      1.00000
      2       3.8780      1.00000
      3       3.8785      1.00000
      4       7.0261     -0.00000
      5       7.0262     -0.00000
      6      12.9935      0.00000
      7      12.9940      0.00000
      8      15.4188      0.00000
      9      24.5756      0.00000
     10      33.5767      0.00000
     11      33.5777      0.00000
     12      41.9338      0.00000
     13      47.2625      0.00000
     14      47.2638      0.00000
     15      47.3567      0.00000
     16      54.0710      0.00000

 k-point    13 :       0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1       0.1013      1.00000
      2       4.4255      1.00000
      3       4.4255      1.00000
      4       6.9960     -0.00000
      5       7.0403     -0.00000
      6       7.0403     -0.00000
      7      22.9271      0.00000
      8      22.9272      0.00000
      9      25.3987      0.00000
     10      32.5554      0.00000
     11      38.3596      0.00000
     12      38.3600      0.00000
     13      39.3636      0.00000
     14      39.3636      0.00000
     15      43.8409      0.00000
     16      52.3756      0.00000

 k-point    14 :       0.2222    0.1111    0.1111
  band No.  band energies     occupation 
      1       1.7479      1.00000
      2       3.9699      1.00000
      3       4.1137      1.00000
      4       6.8390     -0.00000
      5       7.1402     -0.00000
      6       8.0599      0.00000
      7      18.4631      0.00000
      8      21.2235      0.00000
      9      22.6377      0.00000
     10      33.6455      0.00000
     11      38.1526      0.00000
     12      39.4083      0.00000
     13      41.0179      0.00000
     14      43.9549      0.00000
     15      45.9601      0.00000
     16      53.2886      0.00000

 k-point    15 :       0.3333    0.1111    0.1111
  band No.  band energies     occupation 
      1       2.5518      1.00000
      2       3.7931      1.00000
      3       4.5826      1.00000
      4       6.9057     -0.00000
      5       7.2180     -0.00000
      6       9.6119      0.00000
      7      14.6054      0.00000
      8      20.3798      0.00000
      9      21.3979      0.00000
     10      33.7339      0.00000
     11      38.1415      0.00000
     12      40.5069      0.00000
     13      42.6558      0.00000
     14      48.1760      0.00000
     15      49.7926      0.00000
     16      50.4050      0.00000

 k-point    16 :      -0.1111    0.1111    0.1111
  band No.  band energies     occupation 
      1      -1.6322      1.00000
      2       5.0897      0.98422
      3       5.0904      0.98229
      4       5.3605     -0.00997
      5       6.2940     -0.00000
      6       7.1698     -0.00000
      7      26.5301      0.00000
      8      28.7590      0.00000
      9      28.7597      0.00000
     10      30.5427      0.00000
     11      34.8347      0.00000
     12      34.8348      0.00000
     13      38.9388      0.00000
     14      40.8589      0.00000
     15      41.8234      0.00000
     16      45.4702      0.00000

 k-point    17 :       0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1       2.9974      1.00000
      2       3.7876      1.00000
      3       3.9371      1.00000
      4       7.0458     -0.00000
      5       7.2232     -0.00000
      6       9.9340      0.00000
      7      16.8411      0.00000
      8      17.5174      0.00000
      9      20.7142      0.00000
     10      35.9012      0.00000
     11      39.2569      0.00000
     12      41.8291      0.00000
     13      43.2937      0.00000
     14      46.5233      0.00000
     15      47.2366      0.00000
     16      50.5888      0.00000

 k-point    18 :       0.3333    0.2222    0.1111
  band No.  band energies     occupation 
      1       3.2046      1.00000
      2       3.6898      1.00000
      3       4.1008      1.00000
      4       7.1000     -0.00000
      5       7.1984     -0.00000
      6      11.8510      0.00000
      7      14.0018      0.00000
      8      16.7470      0.00000
      9      20.2189      0.00000
     10      36.5672      0.00000
     11      39.2779      0.00000
     12      42.7244      0.00000
     13      45.9746      0.00000
     14      46.6757      0.00000
     15      49.5992      0.00000
     16      50.6868      0.00000

 k-point    19 :      -0.2222    0.2222    0.1111
  band No.  band energies     occupation 
      1      -0.3131      1.00000
      2       4.8305      1.00001
      3       4.9639      1.00710
      4       5.9920     -0.00000
      5       5.9922     -0.00000
      6       7.2920     -0.00000
      7      23.0922      0.00000
      8      26.1078      0.00000
      9      26.7970      0.00000
     10      30.3851      0.00000
     11      33.8532      0.00000
     12      34.9607      0.00000
     13      41.2675      0.00000
     14      44.1069      0.00000
     15      45.0358      0.00000
     16      48.7785      0.00000

 k-point    20 :      -0.3333    0.3333    0.1111
  band No.  band energies     occupation 
      1       1.3446      1.00000
      2       4.5162      1.00000
      3       4.6474      1.00000
      4       6.2883     -0.00000
      5       7.0634     -0.00000
      6       7.5351     -0.00000
      7      18.3235      0.00000
      8      24.4172      0.00000
      9      24.8573      0.00000
     10      31.7448      0.00000
     11      32.7807      0.00000
     12      35.2403      0.00000
     13      43.9015      0.00000
     14      46.0218      0.00000
     15      48.2487      0.00000
     16      50.3153      0.00000

 k-point    21 :      -0.2222    0.3333    0.1111
  band No.  band energies     occupation 
      1       1.1411      1.00000
      2       4.5424      1.00000
      3       4.8343      1.00001
      4       5.9052     -0.00000
      5       6.7652     -0.00000
      6       7.5834     -0.00000
      7      20.9704      0.00000
      8      21.5703      0.00000
      9      27.2891      0.00000
     10      28.4393      0.00000
     11      33.5744      0.00000
     12      38.4037      0.00000
     13      41.6142      0.00000
     14      44.5246      0.00000
     15      48.6763      0.00000
     16      48.8582      0.00000

 k-point    22 :      -0.4444    0.4444    0.1111
  band No.  band energies     occupation 
      1       2.2256      1.00000
      2       4.2734      1.00000
      3       4.8513      1.00004
      4       6.5679     -0.00000
      5       7.7801     -0.00000
      6       8.3594      0.00000
      7      14.5154      0.00000
      8      23.4753      0.00000
      9      23.4844      0.00000
     10      32.2608      0.00000
     11      33.5224      0.00000
     12      35.0755      0.00000
     13      41.9513      0.00000
     14      49.3454      0.00000
     15      51.7868      0.00000
     16      56.0278      0.00000

 k-point    23 :      -0.3333    0.4444    0.1111
  band No.  band energies     occupation 
      1       2.4612      1.00000
      2       4.1483      1.00000
      3       4.6731      1.00000
      4       6.2596     -0.00000
      5       7.3506     -0.00000
      6       8.7785      0.00000
      7      16.6373      0.00000
      8      19.8541      0.00000
      9      26.2251      0.00000
     10      29.7474      0.00000
     11      33.0582      0.00000
     12      38.8715      0.00000
     13      41.0819      0.00000
     14      46.0812      0.00000
     15      52.0779      0.00000
     16      54.1402      0.00000

 k-point    24 :      -0.4444   -0.4444    0.1111
  band No.  band energies     occupation 
      1       2.7971      1.00000
      2       4.2710      1.00000
      3       4.3667      1.00000
      4       6.4009     -0.00000
      5       7.4901     -0.00000
      6      10.2754      0.00000
      7      13.8778      0.00000
      8      19.2164      0.00000
      9      25.6775      0.00000
     10      31.3811      0.00000
     11      32.1982      0.00000
     12      37.7805      0.00000
     13      40.3603      0.00000
     14      51.6255      0.00000
     15      52.4962      0.00000
     16      54.3099      0.00000

 k-point    25 :      -0.3333   -0.4444    0.1111
  band No.  band energies     occupation 
      1       3.4051      1.00000
      2       3.7202      1.00000
      3       4.3571      1.00000
      4       6.6417     -0.00000
      5       7.2373     -0.00000
      6      11.3184      0.00000
      7      15.0189      0.00000
      8      16.1206      0.00000
      9      28.6107      0.00000
     10      28.6845      0.00000
     11      31.3255      0.00000
     12      38.2545      0.00000
     13      45.3334      0.00000
     14      45.8016      0.00000
     15      52.2186      0.00000
     16      56.7415      0.00000

 k-point    26 :       0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1       3.6848      1.00000
      2       3.6848      1.00000
      3       3.6869      1.00000
      4       7.2214     -0.00000
      5       7.2215     -0.00000
      6      12.3910      0.00000
      7      15.9086      0.00000
      8      15.9086      0.00000
      9      17.1104      0.00000
     10      40.6401      0.00000
     11      42.5903      0.00000
     12      42.5907      0.00000
     13      44.1677      0.00000
     14      46.8416      0.00000
     15      46.8417      0.00000
     16      51.4599      0.00000

 k-point    27 :      -0.2222    0.2222    0.2222
  band No.  band energies     occupation 
      1       0.8344      1.00000
      2       5.1015      0.94530
      3       5.3565     -0.01125
      4       5.3572     -0.01102
      5       6.0273     -0.00000
      6       7.5981     -0.00000
      7      23.7789      0.00000
      8      24.0699      0.00000
      9      24.0704      0.00000
     10      26.0058      0.00000
     11      37.7424      0.00000
     12      37.7427      0.00000
     13      39.5760      0.00000
     14      43.5057      0.00000
     15      45.9580      0.00000
     16      50.7231      0.00000

 k-point    28 :      -0.3333    0.3333    0.2222
  band No.  band energies     occupation 
      1       2.1660      1.00000
      2       4.2975      1.00000
      3       5.2610     -0.01690
      4       5.8212     -0.00000
      5       6.8549     -0.00000
      6       8.2576      0.00000
      7      19.2541      0.00000
      8      21.7357      0.00000
      9      23.5747      0.00000
     10      26.6840      0.00000
     11      37.2742      0.00000
     12      38.1234      0.00000
     13      40.1895      0.00000
     14      43.8081      0.00000
     15      48.5528      0.00000
     16      54.5756      0.00000

 k-point    29 :      -0.4444    0.4444    0.2222
  band No.  band energies     occupation 
      1       2.8894      1.00000
      2       3.8109      1.00000
      3       5.0876      0.98994
      4       6.0441     -0.00000
      5       7.6490     -0.00000
      6      10.1131      0.00000
      7      14.9349      0.00000
      8      20.3305      0.00000
      9      23.0570      0.00000
     10      28.9297      0.00000
     11      34.7569      0.00000
     12      36.4782      0.00000
     13      39.8003      0.00000
     14      49.5658      0.00000
     15      54.0283      0.00000
     16      56.6517      0.00000

 k-point    30 :      -0.3333    0.4444    0.2222
  band No.  band energies     occupation 
      1       2.9584      1.00000
      2       3.6258      1.00000
      3       5.3316     -0.02120
      4       6.2702     -0.00000
      5       7.2563     -0.00000
      6      10.0140      0.00000
      7      17.3820      0.00000
      8      17.7841      0.00000
      9      24.7128      0.00000
     10      26.1204      0.00000
     11      34.1923      0.00000
     12      37.6435      0.00000
     13      43.7917      0.00000
     14      44.6247      0.00000
     15      52.3277      0.00000
     16      57.6972      0.00000

 k-point    31 :      -0.4444   -0.4444    0.2222
  band No.  band energies     occupation 
      1       3.2027      1.00000
      2       3.3832      1.00000
      3       5.1308      0.78914
      4       6.5569     -0.00000
      5       7.4683     -0.00000
      6      12.3765      0.00000
      7      14.2040      0.00000
      8      16.9532      0.00000
      9      24.7948      0.00000
     10      27.3679      0.00000
     11      31.6638      0.00000
     12      37.2916      0.00000
     13      44.1231      0.00000
     14      49.5096      0.00000
     15      51.4763      0.00000
     16      58.0898      0.00000

 k-point    32 :      -0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1       2.7483      1.00000
      2       3.6282      1.00000
      3       6.1457     -0.00000
      4       6.1466     -0.00000
      5       6.8773     -0.00000
      6       9.5206      0.00000
      7      19.2133      0.00000
      8      19.2136      0.00000
      9      22.4045      0.00000
     10      24.0138      0.00000
     11      34.2374      0.00000
     12      41.3513      0.00000
     13      43.2771      0.00000
     14      43.2773      0.00000
     15      48.4133      0.00000
     16      60.9637      0.00000

 k-point    33 :      -0.4444    0.4444    0.3333
  band No.  band energies     occupation 
      1       2.9148      1.00000
      2       3.1294      1.00000
      3       6.3024     -0.00000
      4       6.5368     -0.00000
      5       7.5240     -0.00000
      6      11.9216      0.00000
      7      15.7730      0.00000
      8      17.6350      0.00000
      9      22.5981      0.00000
     10      24.7749      0.00000
     11      30.3909      0.00000
     12      41.0632      0.00000
     13      44.5085      0.00000
     14      48.2861      0.00000
     15      52.3309      0.00000
     16      56.2786      0.00000

 k-point    34 :      -0.4444   -0.4444    0.3333
  band No.  band energies     occupation 
      1       2.8845      1.00000
      2       2.8845      1.00000
      3       6.3795     -0.00000
      4       7.3557     -0.00000
      5       7.3570     -0.00000
      6      14.6293      0.00000
      7      14.6299      0.00000
      8      15.4503      0.00000
      9      23.6575      0.00000
     10      23.6579      0.00000
     11      28.4122      0.00000
     12      41.5537      0.00000
     13      47.8925      0.00000
     14      50.2806      0.00000
     15      50.2811      0.00000
     16      57.4171      0.00000

 k-point    35 :      -0.4444    0.4444    0.4444
  band No.  band energies     occupation 
      1       2.6660      1.00000
      2       2.7280      1.00000
      3       7.3337     -0.00000
      4       7.3347     -0.00000
      5       7.4956     -0.00000
      6      14.0262      0.00000
      7      15.8851      0.00000
      8      15.8857      0.00000
      9      21.9306      0.00000
     10      22.7200      0.00000
     11      27.1871      0.00000
     12      43.9385      0.00000
     13      49.8974      0.00000
     14      49.8975      0.00000
     15      51.8270      0.00000
     16      55.5876      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -6.228   0.000  -0.000   0.000  -0.000  -6.738   0.000  -0.000
  0.000  -6.228   0.000   0.000  -0.000   0.000  -6.738   0.000
 -0.000   0.000  -6.376   0.000  -0.000  -0.000   0.000  -6.883
  0.000   0.000   0.000  -6.228   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -6.376  -0.000  -0.000  -0.000
 -6.738   0.000  -0.000   0.000  -0.000  -7.208   0.000  -0.000
  0.000  -6.738   0.000   0.000  -0.000   0.000  -7.208   0.000
 -0.000   0.000  -6.883   0.000  -0.000  -0.000   0.000  -7.349
  0.000   0.000   0.000  -6.738   0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000   0.000  -6.883  -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
 pseudopotential strength for first ion, spin component:           2
 -4.631   0.000   0.000   0.000  -0.000  -5.192   0.000   0.000
  0.000  -4.631  -0.000   0.000   0.000   0.000  -5.192  -0.000
  0.000  -0.000  -4.430  -0.000  -0.000   0.000  -0.000  -4.995
  0.000   0.000  -0.000  -4.631  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -4.430  -0.000   0.000  -0.000
 -5.192   0.000   0.000   0.000  -0.000  -5.710   0.000   0.000
  0.000  -5.192  -0.000   0.000   0.000   0.000  -5.710  -0.000
  0.000  -0.000  -4.995  -0.000  -0.000   0.000  -0.000  -5.516
  0.000   0.000  -0.000  -5.192  -0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -4.995  -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
  1.694   0.000  -0.000  -0.000  -0.000  -1.236  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   1.694  -0.000   0.000   0.000  -0.000  -1.236   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   2.315   0.000  -0.000   0.000   0.000  -1.569  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   1.694   0.000   0.000  -0.000  -0.000  -1.236  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   2.315   0.000  -0.000   0.000  -0.000  -1.569  -0.000   0.000   0.000   0.000   0.000   0.000
 -1.236  -0.000   0.000   0.000   0.000   2.192   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000  -1.236   0.000  -0.000  -0.000   0.000   2.192  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -1.569  -0.000   0.000  -0.000  -0.000   2.105   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -1.236  -0.000  -0.000   0.000   0.000   2.192   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -1.569   0.000   0.000  -0.000   0.000   2.105   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   2.208  -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  -0.232   0.031   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   0.284  -0.000   0.000  -0.034
  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   0.284   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   0.284  -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  -0.034   0.000  -0.000   0.006
  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  -0.034  -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  -0.034   0.000
 total augmentation occupancy for first ion, spin component:           2
  1.158   0.000  -0.000  -0.000  -0.000  -0.175  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   1.158  -0.000   0.000   0.000  -0.000  -0.175  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   1.542   0.000  -0.000   0.000  -0.000  -0.216   0.000   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   1.158   0.000   0.000   0.000   0.000  -0.175  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   1.542   0.000   0.000   0.000  -0.000  -0.216   0.000  -0.000   0.000   0.000   0.000   0.000
 -0.175  -0.000   0.000   0.000   0.000  -0.345  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.175  -0.000   0.000   0.000  -0.000  -0.345   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000  -0.216   0.000   0.000  -0.000   0.000  -0.374  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.175  -0.000  -0.000  -0.000  -0.000  -0.345   0.000  -0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -0.216  -0.000  -0.000  -0.000  -0.000  -0.374  -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  -0.336   0.101   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   0.101  -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  -0.023   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  -0.023   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  -0.023  -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   0.001  -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   0.001  -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   0.000  -0.000  -0.000   0.001   0.000


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.467   0.491   6.437   7.395
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.012  -0.043   2.490   2.434
 
    CHARGE:  cpu time    0.0074: real time    0.0074
    FORLOC:  cpu time    0.0001: real time    0.0001
    FORNL :  cpu time    0.0030: real time    0.0030
    STRESS:  cpu time    0.0245: real time    0.0246
    FORCOR:  cpu time    0.0029: real time    0.0030
    FORHAR:  cpu time    0.0005: real time    0.0005
    MIXING:  cpu time    0.0003: real time    0.0003
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    58.47213    58.47213    58.47213
  Ewald    -194.76585  -194.76585  -194.76585     0.00000     0.00000    -0.00000
  Hartree    32.64354    32.64354    32.64354    -0.00000    -0.00000    -0.00000
  E(xc)     -39.81729   -39.81729   -39.81729     0.00005    -0.00017    -0.00017
  Local      56.93344    56.93344    56.93345    -0.00019    -0.00015    -0.00015
  n-local   -37.42316   -37.39958   -37.00603     0.50676    -0.66319    -1.28481
  augment    38.75338    38.75338    38.75335     0.00108     0.00055     0.00055
  Kinetic    77.36082    76.94417    77.22448    -1.49961     2.43177     1.23445
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.88042    -7.88042    -7.88042    -0.00000     0.00000     0.00000
  in kB   -1068.17898 -1068.17898 -1068.17898    -0.00000     0.00000     0.00000
  external pressure =    -1068.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      200.00
  volume of cell :       11.82
      direct lattice vectors                 reciprocal lattice vectors
    -1.435000000  1.435000000  1.435000000     0.000000000  0.348432056  0.348432056
     1.435000000 -1.435000000  1.435000000     0.348432056  0.000000000  0.348432056
     1.435000000  1.435000000 -1.435000000     0.348432056  0.348432056  0.000000000

  length of vectors
     2.485492909  2.485492909  2.485492909     0.492757339  0.492757339  0.492757339


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.477E-14 0.431E-14 -.480E-14   0.419E-15 -.418E-15 0.266E-14   0.823E-24 -.166E-23 0.124E-23   0.951E-15 -.427E-14 -.887E-14
 -----------------------------------------------------------------------------------------------
   0.477E-14 0.431E-14 -.480E-14   0.419E-15 -.418E-15 0.266E-14   0.823E-24 -.166E-23 0.124E-23   0.951E-15 -.427E-14 -.887E-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  =        -7.70419533 eV

  energy  without entropy=       -7.70547105  energy(sigma->0) =       -7.70462057
 


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


    POTLOK:  cpu time    0.0104: real time    0.0104


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


 stress matrix after NEB project (eV)
     -7.88042     -0.00000      0.00000
     -0.00000     -7.88042      0.00000
      0.00000      0.00000     -7.88042
  FORCES: max atom, RMS     0.000000    0.000000
  FORCE total and by dimension    0.000000    0.000000
  Stress total and by dimension   13.649281    7.880416
 writing wavefunctions
     LOOP+:  cpu time    3.4310: real time    3.6424
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.467   0.491   6.437   7.395
 


 magnetization (x)
 
# of ion       s       p       d       tot
------------------------------------------
    1       -0.012  -0.043   2.490   2.434
 

 total amount of memory used by VASP MPI-rank0    30831. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :        485. kBytes
   fftplans  :         27. kBytes
   grid      :        145. kBytes
   one-center:         31. kBytes
   wavefun   :        143. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        4.270
                            User time (sec):        4.024
                          System time (sec):        0.246
                         Elapsed time (sec):        7.948
  
                   Maximum memory used (kb):       59624.
                   Average memory used (kb):           0.
  
                          Minor page faults:         9686
                          Major page faults:           67
                 Voluntary context switches:         1550
