 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:24:21
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: c1 h1 n1                                
  positions in direct lattice
  velocities in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 1.09   3 1.16
   2  0.000  0.000  0.257-   1 1.09
   3  0.000  0.000  0.727-   1 1.16
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     2.0000000000
 C/A-ratio  =     2.1227211905
  
  Lattice vectors:
  
 A1 = (   2.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   2.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2454423810)


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 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


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 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    8    8    4
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    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     45 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      4.000000
  0.250000  0.000000  0.000000      4.000000
  0.375000  0.000000  0.000000      4.000000
  0.500000  0.000000  0.000000      2.000000
  0.125000  0.125000  0.000000      4.000000
  0.250000  0.125000  0.000000      8.000000
  0.375000  0.125000  0.000000      8.000000
  0.500000  0.125000  0.000000      4.000000
  0.250000  0.250000  0.000000      4.000000
  0.375000  0.250000  0.000000      8.000000
  0.500000  0.250000  0.000000      4.000000
  0.375000  0.375000  0.000000      4.000000
  0.500000  0.375000  0.000000      4.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.125000  0.000000  0.250000      8.000000
  0.250000  0.000000  0.250000      8.000000
  0.375000  0.000000  0.250000      8.000000
  0.500000  0.000000  0.250000      4.000000
  0.125000  0.125000  0.250000      8.000000
  0.250000  0.125000  0.250000     16.000000
  0.375000  0.125000  0.250000     16.000000
  0.500000  0.125000  0.250000      8.000000
  0.250000  0.250000  0.250000      8.000000
  0.375000  0.250000  0.250000     16.000000
  0.500000  0.250000  0.250000      8.000000
  0.375000  0.375000  0.250000      8.000000
  0.500000  0.375000  0.250000      8.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.125000  0.000000  0.500000      4.000000
  0.250000  0.000000  0.500000      4.000000
  0.375000  0.000000  0.500000      4.000000
  0.500000  0.000000  0.500000      2.000000
  0.125000  0.125000  0.500000      4.000000
  0.250000  0.125000  0.500000      8.000000
  0.375000  0.125000  0.500000      8.000000
  0.500000  0.125000  0.500000      4.000000
  0.250000  0.250000  0.500000      4.000000
  0.375000  0.250000  0.500000      8.000000
  0.500000  0.250000  0.500000      4.000000
  0.375000  0.375000  0.500000      4.000000
  0.500000  0.375000  0.500000      4.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.062500  0.000000  0.000000      4.000000
  0.125000  0.000000  0.000000      4.000000
  0.187500  0.000000  0.000000      4.000000
  0.250000  0.000000  0.000000      2.000000
  0.062500  0.062500  0.000000      4.000000
  0.125000  0.062500  0.000000      8.000000
  0.187500  0.062500  0.000000      8.000000
  0.250000  0.062500  0.000000      4.000000
  0.125000  0.125000  0.000000      4.000000
  0.187500  0.125000  0.000000      8.000000
  0.250000  0.125000  0.000000      4.000000
  0.187500  0.187500  0.000000      4.000000
  0.250000  0.187500  0.000000      4.000000
  0.250000  0.250000  0.000000      1.000000
  0.000000  0.000000  0.058887      2.000000
  0.062500  0.000000  0.058887      8.000000
  0.125000  0.000000  0.058887      8.000000
  0.187500  0.000000  0.058887      8.000000
  0.250000  0.000000  0.058887      4.000000
  0.062500  0.062500  0.058887      8.000000
  0.125000  0.062500  0.058887     16.000000
  0.187500  0.062500  0.058887     16.000000
  0.250000  0.062500  0.058887      8.000000
  0.125000  0.125000  0.058887      8.000000
  0.187500  0.125000  0.058887     16.000000
  0.250000  0.125000  0.058887      8.000000
  0.187500  0.187500  0.058887      8.000000
  0.250000  0.187500  0.058887      8.000000
  0.250000  0.250000  0.058887      2.000000
  0.000000  0.000000  0.117773      1.000000
  0.062500  0.000000  0.117773      4.000000
  0.125000  0.000000  0.117773      4.000000
  0.187500  0.000000  0.117773      4.000000
  0.250000  0.000000  0.117773      2.000000
  0.062500  0.062500  0.117773      4.000000
  0.125000  0.062500  0.117773      8.000000
  0.187500  0.062500  0.117773      8.000000
  0.250000  0.062500  0.117773      4.000000
  0.125000  0.125000  0.117773      4.000000
  0.187500  0.125000  0.117773      8.000000
  0.250000  0.125000  0.117773      4.000000
  0.187500  0.187500  0.117773      4.000000
  0.250000  0.187500  0.117773      4.000000
  0.250000  0.250000  0.117773      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     45   k-points in BZ     NKDIM =     45   number of bands    NBANDS=     10
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  12960
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=   9590
   dimension x,y,z NGX =    18 NGY =   18 NGZ =   40
   dimension x,y,z NGXF=    36 NGYF=   36 NGZF=   80
   support grid    NGXF=    36 NGYF=   36 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  14.96, 14.96, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  29.92, 29.92, 31.33 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  c1 h1 n1                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   4.61  4.61  9.79*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   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   =      3    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=  -0.914E-28a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      10.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  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 =  0.25E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.66        38.20
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.372189  2.593061 25.618436  1.882902
  Thomas-Fermi vector in A             =   2.497818
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    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
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            5
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :       16.98
      direct lattice vectors                 reciprocal lattice vectors
     2.000000000  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  2.000000000  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
     2.000000000  2.000000000  4.245442381     0.500000000  0.500000000  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.004
   0.06250000  0.00000000  0.00000000       0.016
   0.12500000  0.00000000  0.00000000       0.016
   0.18750000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.008
   0.06250000  0.06250000  0.00000000       0.016
   0.12500000  0.06250000  0.00000000       0.031
   0.18750000  0.06250000  0.00000000       0.031
   0.25000000  0.06250000  0.00000000       0.016
   0.12500000  0.12500000  0.00000000       0.016
   0.18750000  0.12500000  0.00000000       0.031
   0.25000000  0.12500000  0.00000000       0.016
   0.18750000  0.18750000  0.00000000       0.016
   0.25000000  0.18750000  0.00000000       0.016
   0.25000000  0.25000000  0.00000000       0.004
   0.00000000  0.00000000  0.05888668       0.008
   0.06250000  0.00000000  0.05888668       0.031
   0.12500000  0.00000000  0.05888668       0.031
   0.18750000  0.00000000  0.05888668       0.031
   0.25000000  0.00000000  0.05888668       0.016
   0.06250000  0.06250000  0.05888668       0.031
   0.12500000  0.06250000  0.05888668       0.062
   0.18750000  0.06250000  0.05888668       0.062
   0.25000000  0.06250000  0.05888668       0.031
   0.12500000  0.12500000  0.05888668       0.031
   0.18750000  0.12500000  0.05888668       0.062
   0.25000000  0.12500000  0.05888668       0.031
   0.18750000  0.18750000  0.05888668       0.031
   0.25000000  0.18750000  0.05888668       0.031
   0.25000000  0.25000000  0.05888668       0.008
   0.00000000  0.00000000  0.11777336       0.004
   0.06250000  0.00000000  0.11777336       0.016
   0.12500000  0.00000000  0.11777336       0.016
   0.18750000  0.00000000  0.11777336       0.016
   0.25000000  0.00000000  0.11777336       0.008
   0.06250000  0.06250000  0.11777336       0.016
   0.12500000  0.06250000  0.11777336       0.031
   0.18750000  0.06250000  0.11777336       0.031
   0.25000000  0.06250000  0.11777336       0.016
   0.12500000  0.12500000  0.11777336       0.016
   0.18750000  0.12500000  0.11777336       0.031
   0.25000000  0.12500000  0.11777336       0.016
   0.18750000  0.18750000  0.11777336       0.016
   0.25000000  0.18750000  0.11777336       0.016
   0.25000000  0.25000000  0.11777336       0.004
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.004
   0.12500000  0.00000000  0.00000000       0.016
   0.25000000  0.00000000  0.00000000       0.016
   0.37500000  0.00000000  0.00000000       0.016
   0.50000000  0.00000000  0.00000000       0.008
   0.12500000  0.12500000  0.00000000       0.016
   0.25000000  0.12500000  0.00000000       0.031
   0.37500000  0.12500000  0.00000000       0.031
   0.50000000  0.12500000  0.00000000       0.016
   0.25000000  0.25000000  0.00000000       0.016
   0.37500000  0.25000000  0.00000000       0.031
   0.50000000  0.25000000  0.00000000       0.016
   0.37500000  0.37500000  0.00000000       0.016
   0.50000000  0.37500000  0.00000000       0.016
   0.50000000  0.50000000  0.00000000       0.004
   0.00000000  0.00000000  0.25000000       0.008
   0.12500000  0.00000000  0.25000000       0.031
   0.25000000  0.00000000  0.25000000       0.031
   0.37500000  0.00000000  0.25000000       0.031
   0.50000000  0.00000000  0.25000000       0.016
   0.12500000  0.12500000  0.25000000       0.031
   0.25000000  0.12500000  0.25000000       0.062
   0.37500000  0.12500000  0.25000000       0.062
   0.50000000  0.12500000  0.25000000       0.031
   0.25000000  0.25000000  0.25000000       0.031
   0.37500000  0.25000000  0.25000000       0.062
   0.50000000  0.25000000  0.25000000       0.031
   0.37500000  0.37500000  0.25000000       0.031
   0.50000000  0.37500000  0.25000000       0.031
   0.50000000  0.50000000  0.25000000       0.008
   0.00000000  0.00000000  0.50000000       0.004
   0.12500000  0.00000000  0.50000000       0.016
   0.25000000  0.00000000  0.50000000       0.016
   0.37500000  0.00000000  0.50000000       0.016
   0.50000000  0.00000000  0.50000000       0.008
   0.12500000  0.12500000  0.50000000       0.016
   0.25000000  0.12500000  0.50000000       0.031
   0.37500000  0.12500000  0.50000000       0.031
   0.50000000  0.12500000  0.50000000       0.016
   0.25000000  0.25000000  0.50000000       0.016
   0.37500000  0.25000000  0.50000000       0.031
   0.50000000  0.25000000  0.50000000       0.016
   0.37500000  0.37500000  0.50000000       0.016
   0.50000000  0.37500000  0.50000000       0.016
   0.50000000  0.50000000  0.50000000       0.004
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  0.25656306
   0.00000000  0.00000000  0.72687504
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   0.00000000  0.00000000  1.08922369
   0.00000000  0.00000000  3.08590608
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:     895
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:     881
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:     873
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:     867
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:     870
 k-point  6 :   0.1250 0.1250 0.0000  plane waves:     871
 k-point  7 :   0.2500 0.1250 0.0000  plane waves:     878
 k-point  8 :   0.3750 0.1250 0.0000  plane waves:     874
 k-point  9 :   0.5000 0.1250 0.0000  plane waves:     872
 k-point 10 :   0.2500 0.2500 0.0000  plane waves:     869
 k-point 11 :   0.3750 0.2500 0.0000  plane waves:     871
 k-point 12 :   0.5000 0.2500 0.0000  plane waves:     876
 k-point 13 :   0.3750 0.3750 0.0000  plane waves:     868
 k-point 14 :   0.5000 0.3750 0.0000  plane waves:     866
 k-point 15 :   0.5000 0.5000 0.0000  plane waves:     876
 k-point 16 :   0.0000 0.0000 0.2500  plane waves:     892
 k-point 17 :   0.1250 0.0000 0.2500  plane waves:     894
 k-point 18 :   0.2500 0.0000 0.2500  plane waves:     880
 k-point 19 :   0.3750 0.0000 0.2500  plane waves:     872
 k-point 20 :   0.5000 0.0000 0.2500  plane waves:     862
 k-point 21 :   0.1250 0.1250 0.2500  plane waves:     883
 k-point 22 :   0.2500 0.1250 0.2500  plane waves:     876
 k-point 23 :   0.3750 0.1250 0.2500  plane waves:     868
 k-point 24 :   0.5000 0.1250 0.2500  plane waves:     866
 k-point 25 :   0.2500 0.2500 0.2500  plane waves:     875
 k-point 26 :   0.3750 0.2500 0.2500  plane waves:     868
 k-point 27 :   0.5000 0.2500 0.2500  plane waves:     868
 k-point 28 :   0.3750 0.3750 0.2500  plane waves:     870
 k-point 29 :   0.5000 0.3750 0.2500  plane waves:     864
 k-point 30 :   0.5000 0.5000 0.2500  plane waves:     868
 k-point 31 :   0.0000 0.0000 0.5000  plane waves:     884
 k-point 32 :   0.1250 0.0000 0.5000  plane waves:     882
 k-point 33 :   0.2500 0.0000 0.5000  plane waves:     880
 k-point 34 :   0.3750 0.0000 0.5000  plane waves:     864
 k-point 35 :   0.5000 0.0000 0.5000  plane waves:     852
 k-point 36 :   0.1250 0.1250 0.5000  plane waves:     886
 k-point 37 :   0.2500 0.1250 0.5000  plane waves:     872
 k-point 38 :   0.3750 0.1250 0.5000  plane waves:     870
 k-point 39 :   0.5000 0.1250 0.5000  plane waves:     864
 k-point 40 :   0.2500 0.2500 0.5000  plane waves:     872
 k-point 41 :   0.3750 0.2500 0.5000  plane waves:     880
 k-point 42 :   0.5000 0.2500 0.5000  plane waves:     868
 k-point 43 :   0.3750 0.3750 0.5000  plane waves:     868
 k-point 44 :   0.5000 0.3750 0.5000  plane waves:     868
 k-point 45 :   0.5000 0.5000 0.5000  plane waves:     888

 maximum and minimum number of plane-waves per node :       121       98

 maximum number of plane-waves:       895
 maximum index in each direction: 
   IXMAX=    4   IYMAX=    4   IZMAX=    9
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -10


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


 total amount of memory used by VASP MPI-rank0    32522. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1059. kBytes
   fftplans  :        342. kBytes
   grid      :        650. kBytes
   one-center:          3. kBytes
   wavefun   :        468. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 19
  (NGX  = 36   NGY  = 36   NGZ  = 80)
  gives a total of   1539 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      10.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1022 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.690
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 2x 2x 4

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0070: real time    0.0113
    SETDIJ:  cpu time    0.0017: real time    0.0019
     EDDAV:  cpu time    0.0809: real time    0.0873
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.0903: real time    0.1012

 eigenvalue-minimisations  :   900
 total energy-change (2. order) : 0.3406258E+02  (-0.7659125E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -109.20908147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.49614342
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00016758
  eigenvalues    EBANDS =        -1.00064627
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        34.06258319 eV

  energy without entropy =       34.06275077  energy(sigma->0) =       34.06266698


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




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


     EDDAV:  cpu time    0.0828: real time    0.0830
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0832: real time    0.0834

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.4846421E+02  (-0.4635237E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -109.20908147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.49614342
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00018195
  eigenvalues    EBANDS =       -49.46484293
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.40162783 eV

  energy without entropy =      -14.40144588  energy(sigma->0) =      -14.40153686


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




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


     EDDAV:  cpu time    0.0767: real time    0.0771
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0769: real time    0.0773

 eigenvalue-minimisations  :  1110
 total energy-change (2. order) :-0.1675477E+01  (-0.1640302E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -109.20908147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.49614342
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -51.14050142
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.07710438 eV

  energy without entropy =      -16.07710438  energy(sigma->0) =      -16.07710438


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




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


     EDDAV:  cpu time    0.0726: real time    0.0729
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.0728: real time    0.0731

 eigenvalue-minimisations  :  1028
 total energy-change (2. order) :-0.8544521E-02  (-0.8541419E-02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -109.20908147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.49614342
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -51.14904594
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.08564890 eV

  energy without entropy =      -16.08564890  energy(sigma->0) =      -16.08564890


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




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


     EDDAV:  cpu time    0.0754: real time    0.0757
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0048: real time    0.0053
    MIXING:  cpu time    0.0008: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.0812: real time    0.0824

 eigenvalue-minimisations  :  1082
 total energy-change (2. order) :-0.6141953E-04  (-0.6141558E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3353654 magnetization 

 Broyden mixing:
  rms(total) = 0.80859E+00    rms(broyden)= 0.80858E+00
  rms(prec ) = 0.14732E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -109.20908147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        36.49614342
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -51.14910736
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.08571032 eV

  energy without entropy =      -16.08571032  energy(sigma->0) =      -16.08571032


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




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


    POTLOK:  cpu time    0.0038: real time    0.0040
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0736: real time    0.0738
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0009: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.0837: real time    0.0843

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) : 0.1024685E+01  (-0.1905869E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3033080 magnetization 

 Broyden mixing:
  rms(total) = 0.44024E+00    rms(broyden)= 0.44024E+00
  rms(prec ) = 0.70945E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6679
  1.6679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -119.54187786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.17518040
  PAW double counting   =       517.89196565     -519.85583232
  entropy T*S    EENTRO =        -0.00028088
  eigenvalues    EBANDS =       -40.27578295
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.06102518 eV

  energy without entropy =      -15.06074430  energy(sigma->0) =      -15.06088474


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




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


    POTLOK:  cpu time    0.0037: real time    0.0039
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0701: real time    0.0702
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0795: real time    0.0798

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1909340E+00  (-0.8721768E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3044595 magnetization 

 Broyden mixing:
  rms(total) = 0.21574E+00    rms(broyden)= 0.21574E+00
  rms(prec ) = 0.33893E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4623
  0.7889  2.1356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -123.64754724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.51930811
  PAW double counting   =       736.43951436     -738.50257653
  entropy T*S    EENTRO =        -0.00028082
  eigenvalues    EBANDS =       -36.22411184
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.87009119 eV

  energy without entropy =      -14.86981037  energy(sigma->0) =      -14.86995078


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




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


    POTLOK:  cpu time    0.0037: real time    0.0039
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0717: real time    0.0718
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0811: real time    0.0814

 eigenvalue-minimisations  :  1006
 total energy-change (2. order) : 0.2733408E-01  (-0.1560669E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2943286 magnetization 

 Broyden mixing:
  rms(total) = 0.98061E-01    rms(broyden)= 0.98061E-01
  rms(prec ) = 0.13119E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5676
  2.4146  1.6227  0.6656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -125.48448531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.68411372
  PAW double counting   =       864.22289431     -866.32181618
  entropy T*S    EENTRO =        -0.00023652
  eigenvalues    EBANDS =       -34.48882991
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.84275712 eV

  energy without entropy =      -14.84252059  energy(sigma->0) =      -14.84263885


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




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


    POTLOK:  cpu time    0.0038: real time    0.0040
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.0709: real time    0.0711
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0801: real time    0.0805

 eigenvalue-minimisations  :   970
 total energy-change (2. order) :-0.7756769E-04  (-0.2505649E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2967618 magnetization 

 Broyden mixing:
  rms(total) = 0.16493E-01    rms(broyden)= 0.16493E-01
  rms(prec ) = 0.46554E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3702
  2.4429  1.5109  0.8784  0.6487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -125.13232015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.70542148
  PAW double counting   =       964.22741092     -966.32046514
  entropy T*S    EENTRO =        -0.00017868
  eigenvalues    EBANDS =       -34.86830589
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.84283468 eV

  energy without entropy =      -14.84265601  energy(sigma->0) =      -14.84274534


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




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


    POTLOK:  cpu time    0.0038: real time    0.0039
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0698: real time    0.0699
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0791: real time    0.0794

 eigenvalue-minimisations  :   966
 total energy-change (2. order) : 0.8456905E-03  (-0.3042850E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2955240 magnetization 

 Broyden mixing:
  rms(total) = 0.11103E-01    rms(broyden)= 0.11103E-01
  rms(prec ) = 0.17093E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4010
  2.3939  1.8525  0.6385  1.0600  1.0600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -125.47763108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.71954413
  PAW double counting   =       968.46664161     -970.56277588
  entropy T*S    EENTRO =        -0.00027291
  eigenvalues    EBANDS =       -34.53309763
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.84198899 eV

  energy without entropy =      -14.84171608  energy(sigma->0) =      -14.84185254


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




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


    POTLOK:  cpu time    0.0038: real time    0.0039
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.0691: real time    0.0708
       DOS:  cpu time    0.0004: real time    0.0005
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0783: real time    0.0803

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.6755008E-04  (-0.3718023E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2957814 magnetization 

 Broyden mixing:
  rms(total) = 0.20913E-02    rms(broyden)= 0.20913E-02
  rms(prec ) = 0.42041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4169
  2.4299  2.1611  1.3183  0.6353  0.9785  0.9785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -125.47663816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.71518191
  PAW double counting   =       976.13957638     -978.23259575
  entropy T*S    EENTRO =        -0.00027309
  eigenvalues    EBANDS =       -34.53291061
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.84205654 eV

  energy without entropy =      -14.84178345  energy(sigma->0) =      -14.84192000


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




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


    POTLOK:  cpu time    0.0039: real time    0.0040
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0732: real time    0.0734
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.0827: real time    0.0830

 eigenvalue-minimisations  :  1012
 total energy-change (2. order) :-0.2358836E-04  (-0.3920088E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2956826 magnetization 

 Broyden mixing:
  rms(total) = 0.12359E-02    rms(broyden)= 0.12359E-02
  rms(prec ) = 0.22695E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5335
  2.3430  2.2708  2.2708  1.3231  0.9464  0.9464  0.6339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -125.50477932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.71626253
  PAW double counting   =       977.29730884     -979.39010583
  entropy T*S    EENTRO =        -0.00026560
  eigenvalues    EBANDS =       -34.50610352
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.84208013 eV

  energy without entropy =      -14.84181453  energy(sigma->0) =      -14.84194733


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




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


    POTLOK:  cpu time    0.0039: real time    0.0040
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.0678: real time    0.0680
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0038: real time    0.0038
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0772: real time    0.0776

 eigenvalue-minimisations  :   938
 total energy-change (2. order) :-0.5876859E-05  (-0.1350473E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2958017 magnetization 

 Broyden mixing:
  rms(total) = 0.53506E-03    rms(broyden)= 0.53504E-03
  rms(prec ) = 0.16010E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5252
  2.8542  2.5234  2.0673  1.3210  1.0097  1.0097  0.6323  0.7842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -125.50235818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.71689100
  PAW double counting   =       976.16670380     -978.25951816
  entropy T*S    EENTRO =        -0.00027450
  eigenvalues    EBANDS =       -34.50913273
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.84208601 eV

  energy without entropy =      -14.84181151  energy(sigma->0) =      -14.84194876


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




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


    POTLOK:  cpu time    0.0037: real time    0.0039
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.0718: real time    0.0720
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0813: real time    0.0816

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.5809183E-06  (-0.1474124E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2957617 magnetization 

 Broyden mixing:
  rms(total) = 0.17229E-03    rms(broyden)= 0.17228E-03
  rms(prec ) = 0.46376E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5405
  2.8745  2.3544  2.1520  1.7400  0.6328  1.1487  1.1487  0.8280  0.9852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -125.50909148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.71710650
  PAW double counting   =       976.12039141     -978.21323286
  entropy T*S    EENTRO =        -0.00027184
  eigenvalues    EBANDS =       -34.50258993
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.84208543 eV

  energy without entropy =      -14.84181359  energy(sigma->0) =      -14.84194951


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0038: real time    0.0040
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    0.0724: real time    0.0726
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0039: real time    0.0039
    MIXING:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0819: real time    0.0822

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.7628046E-07  (-0.1991381E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2957510 magnetization 

 Broyden mixing:
  rms(total) = 0.34828E-04    rms(broyden)= 0.34815E-04
  rms(prec ) = 0.71639E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5416
  2.9585  2.5143  2.1069  1.5420  1.5420  0.6328  1.1056  1.1056  1.0819  0.8265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -125.51086862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.71714348
  PAW double counting   =       976.19657910     -978.28943512
  entropy T*S    EENTRO =        -0.00027081
  eigenvalues    EBANDS =       -34.50083616
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.84208535 eV

  energy without entropy =      -14.84181454  energy(sigma->0) =      -14.84194995


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0038: real time    0.0040
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.0703: real time    0.0705
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.0754: real time    0.0757

 eigenvalue-minimisations  :   982
 total energy-change (2. order) :-0.3799414E-09  (-0.2382668E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2957510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        26.21755197
  Ewald energy   TEWEN  =      -340.86025733
  -Hartree energ DENC   =      -125.51159901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        37.71717857
  PAW double counting   =       976.16551304     -978.25838595
  entropy T*S    EENTRO =        -0.00027056
  eigenvalues    EBANDS =       -34.50012422
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -14.84208535 eV

  energy without entropy =      -14.84181479  energy(sigma->0) =      -14.84195007


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.3674       2 -33.5550       3 -64.2659
 
 
 
 E-fermi :   6.1636     XC(G=0): -11.6253     alpha+bet :-12.6442


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.9615      2.00000
      2      -8.2535      2.00000
      3      -4.0379      2.00000
      4       6.6415      0.00000
      5       6.6415      0.00000
      6      10.5086      0.00000
      7      15.7806      0.00000
      8      15.7806      0.00000
      9      18.9250      0.00000
     10      25.7092      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.5611      2.00000
      2      -7.8458      2.00000
      3      -3.6722      2.00000
      4       4.3723      2.00000
      5       6.8490      0.00000
      6      10.9917      0.00000
      7      13.7361      0.00000
      8      15.9904      0.00000
      9      19.6879      0.00000
     10      26.2386      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.4196      2.00000
      2      -6.7058      2.00000
      3      -2.7180      2.00000
      4       0.3278      2.00000
      5       7.3775      0.00000
      6       9.1505      0.00000
      7      12.5949      0.00000
      8      16.5290      0.00000
      9      19.9117      0.00000
     10      23.7119      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.8302      2.00000
      2      -5.3706      2.00000
      3      -3.5477      2.00000
      4      -0.9272      2.00000
      5       5.4579      2.00000
      6       7.9513      0.00000
      7      13.4137      0.00000
      8      17.1239      0.00000
      9      17.1447      0.00000
     10      23.9438      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.8738      2.00000
      2      -5.8444      2.00000
      3      -3.8032      2.00000
      4      -0.0141      2.00000
      5       3.4504      2.00000
      6       8.2045      0.00000
      7      13.8316      0.00000
      8      15.6409      0.00000
      9      17.3910      0.00000
     10      24.8186      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -17.1640      2.00000
      2      -7.4417      2.00000
      3      -3.3126      2.00000
      4       4.6025      2.00000
      5       4.6696      2.00000
      6      11.4370      0.00000
      7      13.7058      0.00000
      8      14.2785      0.00000
      9      20.6106      0.00000
     10      26.6437      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -16.0329      2.00000
      2      -6.3141      2.00000
      3      -2.3758      2.00000
      4       0.6475      2.00000
      5       5.3302      2.00000
      6       9.4835      0.00000
      7      12.8619      0.00000
      8      14.7570      0.00000
      9      20.9234      0.00000
     10      24.3275      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.4626      2.00000
      2      -5.0014      2.00000
      3      -3.1827      2.00000
      4      -0.6127      2.00000
      5       5.7776      2.00000
      6       6.1607      1.31667
      7      13.7082      0.00000
      8      15.2151      0.00000
      9      18.2930      0.00000
     10      24.7766      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -13.5223      2.00000
      2      -5.4572      2.00000
      3      -3.4529      2.00000
      4       0.2789      2.00000
      5       3.8314      2.00000
      6       6.4968      0.00000
      7      14.3640      0.00000
      8      14.7393      0.00000
      9      17.3629      0.00000
     10      25.7641      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.9348      2.00000
      2      -5.2289      2.00000
      3      -1.4751      2.00000
      4       1.0750      2.00000
      5       1.9851      2.00000
      6      10.2676      0.00000
      7      10.3395      0.00000
      8      14.5947      0.00000
      9      21.7326      0.00000
     10      25.4675      0.00000

 k-point    11 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -13.4222      2.00000
      2      -3.9939      2.00000
      3      -2.1901      2.00000
      4       0.1273      2.00000
      5       2.7246      2.00000
      6       6.7689      0.00000
      7      11.2849      0.00000
      8      15.4611      0.00000
      9      19.6406      0.00000
     10      22.1936      0.00000

 k-point    12 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -12.5290      2.00000
      2      -4.4011      2.00000
      3      -2.5148      2.00000
      4       0.9683      2.00000
      5       3.2699      2.00000
      6       4.8737      2.00000
      7      11.7654      0.00000
      8      15.8254      0.00000
      9      18.3376      0.00000
     10      20.7527      0.00000

 k-point    13 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -12.0036      2.00000
      2      -2.8400      2.00000
      3      -1.5141      2.00000
      4      -0.4026      2.00000
      5       1.9472      2.00000
      6       7.7571      0.00000
      7       8.1891      0.00000
      8      16.2882      0.00000
      9      18.3510      0.00000
     10      22.0028      0.00000

 k-point    14 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -11.1803      2.00000
      2      -3.0908      2.00000
      3      -1.7715      2.00000
      4       0.0914      2.00000
      5       2.7017      2.00000
      6       6.1843      0.00328
      7       8.5997      0.00000
      8      15.4282      0.00000
      9      19.2325      0.00000
     10      19.6075      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -10.4040      2.00000
      2      -2.4288      2.00000
      3      -2.4288      2.00000
      4       0.0690      2.00000
      5       3.5239      2.00000
      6       6.8686      0.00000
      7       6.8686      0.00000
      8      13.8611      0.00000
      9      21.1043      0.00000
     10      21.1838      0.00000

 k-point    16 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -17.9221      2.00000
      2      -8.8299      2.00000
      3      -2.9711      2.00000
      4       6.6528      0.00000
      5       6.6528      0.00000
      6       8.9216      0.00000
      7      15.7259      0.00000
      8      15.7259      0.00000
      9      20.4170      0.00000
     10      25.8036      0.00000

 k-point    17 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -17.5233      2.00000
      2      -8.4019      2.00000
      3      -2.6668      2.00000
      4       4.4231      2.00000
      5       6.8598      0.00000
      6       9.4764      0.00000
      7      13.5873      0.00000
      8      15.9384      0.00000
      9      21.2102      0.00000
     10      26.2060      0.00000

 k-point    18 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -16.3866      2.00000
      2      -7.1870      2.00000
      3      -2.0504      2.00000
      4       0.6175      2.00000
      5       7.3870      0.00000
      6       8.7267      0.00000
      7      11.4261      0.00000
      8      16.4847      0.00000
      9      21.1300      0.00000
     10      24.8005      0.00000

 k-point    19 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -14.8060      2.00000
      2      -5.5980      2.00000
      3      -3.7731      2.00000
      4      -0.0970      2.00000
      5       5.0879      2.00000
      6       7.9591      0.00000
      7      12.7862      0.00000
      8      17.0884      0.00000
      9      17.8765      0.00000
     10      25.2000      0.00000

 k-point    20 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -13.8568      2.00000
      2      -5.7887      2.00000
      3      -4.1442      2.00000
      4       0.5819      2.00000
      5       3.0510      2.00000
      6       8.2115      0.00000
      7      14.5103      0.00000
      8      15.3022      0.00000
      9      17.3597      0.00000
     10      25.9520      0.00000

 k-point    21 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1     -17.1277      2.00000
      2      -7.9773      2.00000
      3      -2.3680      2.00000
      4       4.6211      2.00000
      5       4.7519      2.00000
      6       9.9996      0.00000
      7      13.6069      0.00000
      8      14.0965      0.00000
      9      22.1897      0.00000
     10      26.6554      0.00000

 k-point    22 :       0.2500    0.1250    0.2500
  band No.  band energies     occupation 
      1     -16.0015      2.00000
      2      -6.7739      2.00000
      3      -1.7569      2.00000
      4       0.9172      2.00000
      5       5.3882      2.00000
      6       9.0981      0.00000
      7      11.7883      0.00000
      8      14.6230      0.00000
      9      22.0130      0.00000
     10      25.5709      0.00000

 k-point    23 :       0.3750    0.1250    0.2500
  band No.  band energies     occupation 
      1     -14.4396      2.00000
      2      -5.2102      2.00000
      3      -3.4068      2.00000
      4       0.1526      2.00000
      5       5.4279      2.00000
      6       6.2221      0.00000
      7      13.0158      0.00000
      8      15.4483      0.00000
      9      18.7418      0.00000
     10      25.8909      0.00000

 k-point    24 :       0.5000    0.1250    0.2500
  band No.  band energies     occupation 
      1     -13.5064      2.00000
      2      -5.4033      2.00000
      3      -3.7706      2.00000
      4       0.8079      2.00000
      5       3.4481      2.00000
      6       6.5656      0.00000
      7      14.0991      0.00000
      8      15.7974      0.00000
      9      16.8192      0.00000
     10      25.9555      0.00000

 k-point    25 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.9080      2.00000
      2      -5.6099      2.00000
      3      -1.0840      2.00000
      4       1.1021      2.00000
      5       2.4110      2.00000
      6       9.8621      0.00000
      7      10.1098      0.00000
      8      13.7748      0.00000
      9      22.5099      0.00000
     10      25.5166      0.00000

 k-point    26 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -13.4032      2.00000
      2      -4.1366      2.00000
      3      -2.4014      2.00000
      4       0.5085      2.00000
      5       3.0713      2.00000
      6       6.4636      0.00000
      7      10.9955      0.00000
      8      15.2611      0.00000
      9      19.9806      0.00000
     10      22.2787      0.00000

 k-point    27 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -12.5162      2.00000
      2      -4.3527      2.00000
      3      -2.7419      2.00000
      4       1.1157      2.00000
      5       3.6201      2.00000
      6       4.5403      2.00000
      7      11.4997      0.00000
      8      17.1052      0.00000
      9      17.4665      0.00000
     10      20.8019      0.00000

 k-point    28 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1     -11.9912      2.00000
      2      -2.8452      2.00000
      3      -1.4825      2.00000
      4      -0.8143      2.00000
      5       2.6349      2.00000
      6       7.5649      0.00000
      7       7.8675      0.00000
      8      16.5326      0.00000
      9      17.9478      0.00000
     10      21.9490      0.00000

 k-point    29 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1     -11.1728      2.00000
      2      -3.0518      2.00000
      3      -1.7511      2.00000
      4      -0.2109      2.00000
      5       3.1907      2.00000
      6       5.9303      2.00000
      7       8.3718      0.00000
      8      15.7351      0.00000
      9      18.9676      0.00000
     10      19.8682      0.00000

 k-point    30 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -10.4003      2.00000
      2      -2.3959      2.00000
      3      -2.3959      2.00000
      4      -0.0663      2.00000
      5       3.7680      2.00000
      6       6.6655      0.00000
      7       6.6655      0.00000
      8      14.0600      0.00000
      9      20.2831      0.00000
     10      21.2628      0.00000

 k-point    31 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -17.8816      2.00000
      2      -9.2737      2.00000
      3      -1.9174      2.00000
      4       6.6643      0.00000
      5       6.6643      0.00000
      6       7.4711      0.00000
      7      15.6717      0.00000
      8      15.6717      0.00000
      9      21.6547      0.00000
     10      25.9615      0.00000

 k-point    32 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -17.4844      2.00000
      2      -8.8327      2.00000
      3      -1.6920      2.00000
      4       4.5060      2.00000
      5       6.8708      0.00000
      6       8.0575      0.00000
      7      13.4615      0.00000
      8      15.8869      0.00000
      9      22.5650      0.00000
     10      26.3176      0.00000

 k-point    33 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.3530      2.00000
      2      -7.5704      2.00000
      3      -1.5446      2.00000
      4       1.0761      2.00000
      5       7.3965      0.00000
      6       8.1372      0.00000
      7      10.5151      0.00000
      8      16.4407      0.00000
      9      22.8952      0.00000
     10      24.9861      0.00000

 k-point    34 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -14.7813      2.00000
      2      -5.8275      2.00000
      3      -3.8758      2.00000
      4       0.6743      2.00000
      5       4.7257      2.00000
      6       7.9670      0.00000
      7      11.9603      0.00000
      8      17.0532      0.00000
      9      19.7962      0.00000
     10      23.4810      0.00000

 k-point    35 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -13.8396      2.00000
      2      -5.7309      2.00000
      3      -4.4248      2.00000
      4       1.1446      2.00000
      5       2.6903      2.00000
      6       8.2186      0.00000
      7      13.5375      0.00000
      8      17.3285      0.00000
      9      17.5551      0.00000
     10      22.4935      0.00000

 k-point    36 :       0.1250    0.1250    0.5000
  band No.  band energies     occupation 
      1     -17.0905      2.00000
      2      -8.3948      2.00000
      3      -1.4679      2.00000
      4       4.6399      2.00000
      5       4.8926      2.00000
      6       8.6175      0.00000
      7      13.5098      0.00000
      8      13.9552      0.00000
      9      23.7899      0.00000
     10      26.6779      0.00000

 k-point    37 :       0.2500    0.1250    0.5000
  band No.  band energies     occupation 
      1     -15.9694      2.00000
      2      -7.1430      2.00000
      3      -1.2846      2.00000
      4       1.3198      2.00000
      5       5.4816      2.00000
      6       8.5601      0.00000
      7      10.8892      0.00000
      8      14.5194      0.00000
      9      23.8531      0.00000
     10      25.6749      0.00000

 k-point    38 :       0.3750    0.1250    0.5000
  band No.  band energies     occupation 
      1     -14.4163      2.00000
      2      -5.4234      2.00000
      3      -3.5139      2.00000
      4       0.8490      2.00000
      5       5.0830      2.00000
      6       6.3105      0.00000
      7      12.2033      0.00000
      8      15.5133      0.00000
      9      20.4398      0.00000
     10      23.9964      0.00000

 k-point    39 :       0.5000    0.1250    0.5000
  band No.  band energies     occupation 
      1     -13.4903      2.00000
      2      -5.3475      2.00000
      3      -4.0350      2.00000
      4       1.2986      2.00000
      5       3.1001      2.00000
      6       6.6536      0.00000
      7      13.3681      0.00000
      8      16.5110      0.00000
      9      17.9751      0.00000
     10      22.9282      0.00000

 k-point    40 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1     -14.8807      2.00000
      2      -5.9266      2.00000
      3      -0.7933      2.00000
      4       1.1297      2.00000
      5       2.9687      2.00000
      6       9.2628      0.00000
      7       9.9570      0.00000
      8      13.0785      0.00000
      9      24.2726      0.00000
     10      25.0061      0.00000

 k-point    41 :       0.3750    0.2500    0.5000
  band No.  band energies     occupation 
      1     -13.3841      2.00000
      2      -4.2894      2.00000
      3      -2.5231      2.00000
      4       0.7732      2.00000
      5       3.5171      2.00000
      6       6.1565      1.68169
      7      10.6608      0.00000
      8      14.8572      0.00000
      9      21.5789      0.00000
     10      21.8252      0.00000

 k-point    42 :       0.5000    0.2500    0.5000
  band No.  band energies     occupation 
      1     -12.5034      2.00000
      2      -4.3030      2.00000
      3      -2.9420      2.00000
      4       1.2242      2.00000
      5       4.0144      2.00000
      6       4.2333      2.00000
      7      11.1976      0.00000
      8      16.7504      0.00000
      9      19.0887      0.00000
     10      20.4674      0.00000

 k-point    43 :       0.3750    0.3750    0.5000
  band No.  band energies     occupation 
      1     -11.9787      2.00000
      2      -2.8536      2.00000
      3      -1.4504      2.00000
      4      -1.1076      2.00000
      5       3.2515      2.00000
      6       7.3804      0.00000
      7       7.5251      0.00000
      8      16.5452      0.00000
      9      17.7388      0.00000
     10      21.8704      0.00000

 k-point    44 :       0.5000    0.3750    0.5000
  band No.  band energies     occupation 
      1     -11.1653      2.00000
      2      -3.0119      2.00000
      3      -1.7291      2.00000
      4      -0.4532      2.00000
      5       3.6401      2.00000
      6       5.6909      2.00000
      7       8.1341      0.00000
      8      16.0591      0.00000
      9      18.3487      0.00000
     10      20.1695      0.00000

 k-point    45 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -10.3968      2.00000
      2      -2.3626      2.00000
      3      -2.3626      2.00000
      4      -0.1884      2.00000
      5       4.0030      2.00000
      6       6.4711      0.00000
      7       6.4711      0.00000
      8      14.2919      0.00000
      9      19.5932      0.00000
     10      20.1461      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.754  12.960   0.000  -0.010  -0.000  -0.000   0.038   0.000
 12.960  17.219   0.000  -0.013  -0.000  -0.000   0.051   0.000
  0.000   0.000  -3.914  -0.000   0.000   7.654   0.000  -0.000
 -0.010  -0.013  -0.000  -3.945  -0.000   0.000   7.703   0.000
 -0.000  -0.000   0.000  -0.000  -3.914  -0.000   0.000   7.654
 -0.000  -0.000   7.654   0.000  -0.000 -17.077  -0.000   0.000
  0.038   0.051   0.000   7.703   0.000  -0.000 -17.151  -0.000
  0.000   0.000  -0.000   0.000   7.654   0.000  -0.000 -17.077
 total augmentation occupancy for first ion, spin component:           1
  9.364  -4.384   0.000  -1.240   0.000   0.000  -0.233   0.000
 -4.384   2.214   0.000   0.786   0.000   0.000   0.141   0.000
  0.000   0.000   1.282  -0.000   0.000   0.083   0.000   0.000
 -1.240   0.786  -0.000   2.365   0.000   0.000   0.253   0.000
  0.000   0.000   0.000   0.000   1.282   0.000   0.000   0.083
  0.000   0.000   0.083   0.000   0.000   0.008   0.000   0.000
 -0.233   0.141   0.000   0.253   0.000   0.000   0.031   0.000
  0.000   0.000   0.000   0.000   0.083   0.000   0.000   0.008


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


    CHARGE:  cpu time    0.0038: real time    0.0038
    FORLOC:  cpu time    0.0004: real time    0.0004
    FORNL :  cpu time    0.0031: real time    0.0033
    STRESS:  cpu time    0.0289: real time    0.0291
    FORCOR:  cpu time    0.0040: real time    0.0041
    FORHAR:  cpu time    0.0011: real time    0.0011
    MIXING:  cpu time    0.0006: real time    0.0006
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.38686

 E6    (eV) :    -0.2900
 E8    (eV) :    -0.0968
 % E8        : 25.03
    FORVDW:  cpu time    0.0537: real time    0.0555

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    26.21755    26.21755    26.21755
  Ewald    -102.35639  -102.35639  -136.14781    -0.00000     0.00000     0.00000
  Hartree    82.25702    82.25702   -39.00356    -0.00000    -0.00000    -0.00000
  E(xc)     -40.15577   -40.15577   -39.76257    -0.00000     0.00000    -0.00000
  Local    -127.33494  -127.33494    58.61176     0.00000    -0.00000     0.00000
  n-local   -19.93044   -10.13595   -17.69750     0.24141    -0.08289    -0.13536
  augment     0.51871     0.51871     0.39807    -0.00000    -0.00000     0.00000
  Kinetic   215.50848   150.94424   160.30051    -3.48307     0.56405     1.21643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW         0.17932     0.17932    -0.31654     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       7.51866     7.51866    12.59992     0.00000     0.00000     0.00000
  in kB     709.36254   709.36254  1188.76365     0.00000     0.00000     0.00000
  external pressure =      869.16 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       16.98
      direct lattice vectors                 reciprocal lattice vectors
     2.000000000  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  2.000000000  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
     2.000000000  2.000000000  4.245442381     0.500000000  0.500000000  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.174E-14 0.406E-13 -.190E+03   -.193E-14 -.102E-14 0.206E+03   0.000E+00 0.000E+00 -.375E+01   0.109E-14 0.245E-14 -.988E-03
   -.387E-15 -.478E-14 -.464E+02   0.107E-17 -.215E-15 0.523E+02   0.000E+00 0.000E+00 -.596E+01   -.551E-16 0.750E-16 0.149E-04
   -.459E-15 0.764E-13 0.214E+03   -.437E-15 -.137E-14 -.258E+03   0.000E+00 0.000E+00 0.327E+02   0.619E-14 0.479E-14 0.614E-03
 -----------------------------------------------------------------------------------------------
   0.892E-15 0.112E-12 -.230E+02   -.236E-14 -.261E-14 0.000E+00   0.000E+00 0.000E+00 0.230E+02   0.723E-14 0.732E-14 -.358E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     11.770656
      0.00000      0.00000      1.08922         0.000000      0.000000     -0.121386
      0.00000      0.00000      3.08591         0.000000     -0.000000    -11.649271
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000239


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -15.22894142 eV

  energy  without entropy=      -15.22867086  energy(sigma->0) =      -15.22880614
  enthalpy is  TOTEN    =       -15.22893082 eV   P V=        0.00001060



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


    POTLOK:  cpu time    0.0070: real time    0.0070


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


     LOOP+:  cpu time    1.3946: real time    1.4224
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    32522. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1059. kBytes
   fftplans  :        342. kBytes
   grid      :        650. kBytes
   one-center:          3. kBytes
   wavefun   :        468. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        1.868
                            User time (sec):        1.673
                          System time (sec):        0.195
                         Elapsed time (sec):        1.969
  
                   Maximum memory used (kb):       64252.
                   Average memory used (kb):           0.
  
                          Minor page faults:        12824
                          Major page faults:            0
                 Voluntary context switches:         1628
