 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  18:59:49
 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: findsym-output                          
  positions 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  0.863  0.000  0.421-   3 1.13   5 1.47   6 1.47   6 1.47
   2  0.363  0.500  0.421-   4 1.13   6 1.47   5 1.47   5 1.47
   3  0.863  0.000  0.705-   1 1.13
   4  0.363  0.500  0.705-   2 1.13
   5  0.529  0.000  0.294-   1 1.47   2 1.47   2 1.47
   6  0.029  0.500  0.294-   2 1.47   1 1.47   1 1.47
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.6775778316
 C/A-ratio  =     1.7318337819
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.3843901157,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0000000000)
 A3 = (  -4.1293673515,   0.0000000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =     1.6775778316
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -4.0000000000)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered orthorhombic cell.
 ALAT       =     2.3843901157
 B/A-ratio  =     1.7318337879
 C/A-ratio  =     1.6775778316
  
  Lattice vectors:
  
 A1 = (   2.0646836830,  -1.1921950578,   0.0000000000)
 A2 = (  -2.0646836830,  -1.1921950579,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  -4.0000000000)
 
   2 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.


 Subroutine INISYM returns: Found  2 space group operations
 (whereof  2 operations are pure point group operations),
 and found     2 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    4    7    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   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     40 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.250000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.142857  0.000000      2.000000
  0.250000  0.142857  0.000000      4.000000
  0.500000  0.142857  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.250000  0.285714  0.000000      4.000000
  0.500000  0.285714  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.250000  0.428571  0.000000      4.000000
  0.500000  0.428571  0.000000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.250000  0.000000  0.250000      2.000000
  0.500000  0.000000  0.250000      2.000000
 -0.250000  0.000000  0.250000      2.000000
  0.000000  0.142857  0.250000      4.000000
  0.250000  0.142857  0.250000      4.000000
  0.500000  0.142857  0.250000      4.000000
 -0.250000  0.142857  0.250000      4.000000
  0.000000  0.285714  0.250000      4.000000
  0.250000  0.285714  0.250000      4.000000
  0.500000  0.285714  0.250000      4.000000
 -0.250000  0.285714  0.250000      4.000000
  0.000000  0.428571  0.250000      4.000000
  0.250000  0.428571  0.250000      4.000000
  0.500000  0.428571  0.250000      4.000000
 -0.250000  0.428571  0.250000      4.000000
  0.000000  0.000000  0.500000      1.000000
  0.250000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.142857  0.500000      2.000000
  0.250000  0.142857  0.500000      4.000000
  0.500000  0.142857  0.500000      2.000000
  0.000000  0.285714  0.500000      2.000000
  0.250000  0.285714  0.500000      4.000000
  0.500000  0.285714  0.500000      2.000000
  0.000000  0.428571  0.500000      2.000000
  0.250000  0.428571  0.500000      4.000000
  0.500000  0.428571  0.500000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.060542  0.000000  0.000000      2.000000
  0.121084  0.000000  0.000000      1.000000
  0.000000  0.059913  0.000000      2.000000
  0.060542  0.059913  0.000000      4.000000
  0.121084  0.059913  0.000000      2.000000
  0.000000  0.119827  0.000000      2.000000
  0.060542  0.119827  0.000000      4.000000
  0.121084  0.119827  0.000000      2.000000
  0.000000  0.179740  0.000000      2.000000
  0.060542  0.179740  0.000000      4.000000
  0.121084  0.179740  0.000000      2.000000
  0.000000  0.000000  0.062500      2.000000
  0.060542  0.000000  0.062500      2.000000
  0.121084  0.000000  0.062500      2.000000
 -0.060542  0.000000  0.062500      2.000000
  0.000000  0.059913  0.062500      4.000000
  0.060542  0.059913  0.062500      4.000000
  0.121084  0.059913  0.062500      4.000000
 -0.060542  0.059913  0.062500      4.000000
  0.000000  0.119827  0.062500      4.000000
  0.060542  0.119827  0.062500      4.000000
  0.121084  0.119827  0.062500      4.000000
 -0.060542  0.119827  0.062500      4.000000
  0.000000  0.179740  0.062500      4.000000
  0.060542  0.179740  0.062500      4.000000
  0.121084  0.179740  0.062500      4.000000
 -0.060542  0.179740  0.062500      4.000000
  0.000000  0.000000  0.125000      1.000000
  0.060542  0.000000  0.125000      2.000000
  0.121084  0.000000  0.125000      1.000000
  0.000000  0.059913  0.125000      2.000000
  0.060542  0.059913  0.125000      4.000000
  0.121084  0.059913  0.125000      2.000000
  0.000000  0.119827  0.125000      2.000000
  0.060542  0.119827  0.125000      4.000000
  0.121084  0.119827  0.125000      2.000000
  0.000000  0.179740  0.125000      2.000000
  0.060542  0.179740  0.125000      4.000000
  0.121084  0.179740  0.125000      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     40   k-points in BZ     NKDIM =     40   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  38400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12196
   dimension x,y,z NGX =    40 NGY =   24 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   48 NGZF=   80
   support grid    NGXF=    80 NGYF=   48 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.10, 16.73, 16.62 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.21, 33.47, 33.25 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 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.   9.52  5.50  9.22*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=  -0.390E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  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 =      20.0000    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 =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       6.56        44.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.306104  2.468179 23.210297  1.705909
  Thomas-Fermi vector in A             =   2.436929
 
 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            4
 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 :       39.38
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000  4.000000000     0.000000000  0.000000000  0.250000000

  length of vectors
     4.129367352  2.384390116  4.000000000     0.242167847  0.419394458  0.250000000


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.009
   0.06054196  0.00000000  0.00000000       0.018
   0.12108392  0.00000000  0.00000000       0.009
   0.00000000  0.05991349  0.00000000       0.018
   0.06054196  0.05991349  0.00000000       0.036
   0.12108392  0.05991349  0.00000000       0.018
   0.00000000  0.11982699  0.00000000       0.018
   0.06054196  0.11982699  0.00000000       0.036
   0.12108392  0.11982699  0.00000000       0.018
   0.00000000  0.17974048  0.00000000       0.018
   0.06054196  0.17974048  0.00000000       0.036
   0.12108392  0.17974048  0.00000000       0.018
   0.00000000  0.00000000  0.06250000       0.018
   0.06054196  0.00000000  0.06250000       0.018
   0.12108392  0.00000000  0.06250000       0.018
  -0.06054196  0.00000000  0.06250000       0.018
   0.00000000  0.05991349  0.06250000       0.036
   0.06054196  0.05991349  0.06250000       0.036
   0.12108392  0.05991349  0.06250000       0.036
  -0.06054196  0.05991349  0.06250000       0.036
   0.00000000  0.11982699  0.06250000       0.036
   0.06054196  0.11982699  0.06250000       0.036
   0.12108392  0.11982699  0.06250000       0.036
  -0.06054196  0.11982699  0.06250000       0.036
   0.00000000  0.17974048  0.06250000       0.036
   0.06054196  0.17974048  0.06250000       0.036
   0.12108392  0.17974048  0.06250000       0.036
  -0.06054196  0.17974048  0.06250000       0.036
   0.00000000  0.00000000  0.12500000       0.009
   0.06054196  0.00000000  0.12500000       0.018
   0.12108392  0.00000000  0.12500000       0.009
   0.00000000  0.05991349  0.12500000       0.018
   0.06054196  0.05991349  0.12500000       0.036
   0.12108392  0.05991349  0.12500000       0.018
   0.00000000  0.11982699  0.12500000       0.018
   0.06054196  0.11982699  0.12500000       0.036
   0.12108392  0.11982699  0.12500000       0.018
   0.00000000  0.17974048  0.12500000       0.018
   0.06054196  0.17974048  0.12500000       0.036
   0.12108392  0.17974048  0.12500000       0.018
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.009
   0.25000000  0.00000000  0.00000000       0.018
   0.50000000  0.00000000  0.00000000       0.009
   0.00000000  0.14285714  0.00000000       0.018
   0.25000000  0.14285714  0.00000000       0.036
   0.50000000  0.14285714  0.00000000       0.018
   0.00000000  0.28571429  0.00000000       0.018
   0.25000000  0.28571429  0.00000000       0.036
   0.50000000  0.28571429  0.00000000       0.018
   0.00000000  0.42857143  0.00000000       0.018
   0.25000000  0.42857143  0.00000000       0.036
   0.50000000  0.42857143  0.00000000       0.018
   0.00000000  0.00000000  0.25000000       0.018
   0.25000000  0.00000000  0.25000000       0.018
   0.50000000  0.00000000  0.25000000       0.018
  -0.25000000  0.00000000  0.25000000       0.018
   0.00000000  0.14285714  0.25000000       0.036
   0.25000000  0.14285714  0.25000000       0.036
   0.50000000  0.14285714  0.25000000       0.036
  -0.25000000  0.14285714  0.25000000       0.036
   0.00000000  0.28571429  0.25000000       0.036
   0.25000000  0.28571429  0.25000000       0.036
   0.50000000  0.28571429  0.25000000       0.036
  -0.25000000  0.28571429  0.25000000       0.036
   0.00000000  0.42857143  0.25000000       0.036
   0.25000000  0.42857143  0.25000000       0.036
   0.50000000  0.42857143  0.25000000       0.036
  -0.25000000  0.42857143  0.25000000       0.036
   0.00000000  0.00000000  0.50000000       0.009
   0.25000000  0.00000000  0.50000000       0.018
   0.50000000  0.00000000  0.50000000       0.009
   0.00000000  0.14285714  0.50000000       0.018
   0.25000000  0.14285714  0.50000000       0.036
   0.50000000  0.14285714  0.50000000       0.018
   0.00000000  0.28571429  0.50000000       0.018
   0.25000000  0.28571429  0.50000000       0.036
   0.50000000  0.28571429  0.50000000       0.018
   0.00000000  0.42857143  0.50000000       0.018
   0.25000000  0.42857143  0.50000000       0.036
   0.50000000  0.42857143  0.50000000       0.018
 
 position of ions in fractional coordinates (direct lattice) 
   0.86282268  0.00000000  0.42117112
   0.36282268  0.50000000  0.42117112
   0.86281849  0.00000000  0.70468261
   0.36281846  0.50000000  0.70468261
   0.52948679  0.00000000  0.29378635
   0.02948679  0.50000000  0.29378635
 
 position of ions in cartesian coordinates  (Angst):
   3.56291180  0.00000000  1.68468448
   1.49822813  1.19219506  1.68468448
   3.56289452  0.00000000  2.81873046
   1.49821072  1.19219506  2.81873046
   2.18644548  0.00000000  1.17514541
   0.12176181  1.19219506  1.17514541
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    2055
 k-point  2 :   0.2500 0.0000 0.0000  plane waves:    2039
 k-point  3 :   0.5000 0.0000 0.0000  plane waves:    2008
 k-point  4 :   0.0000 0.1429 0.0000  plane waves:    2029
 k-point  5 :   0.2500 0.1429 0.0000  plane waves:    2034
 k-point  6 :   0.5000 0.1429 0.0000  plane waves:    2024
 k-point  7 :   0.0000 0.2857 0.0000  plane waves:    2017
 k-point  8 :   0.2500 0.2857 0.0000  plane waves:    2017
 k-point  9 :   0.5000 0.2857 0.0000  plane waves:    2022
 k-point 10 :   0.0000 0.4286 0.0000  plane waves:    2015
 k-point 11 :   0.2500 0.4286 0.0000  plane waves:    2014
 k-point 12 :   0.5000 0.4286 0.0000  plane waves:    2016
 k-point 13 :   0.0000 0.0000 0.2500  plane waves:    2012
 k-point 14 :   0.2500 0.0000 0.2500  plane waves:    2037
 k-point 15 :   0.5000 0.0000 0.2500  plane waves:    2030
 k-point 16 :  -0.2500 0.0000 0.2500  plane waves:    2037
 k-point 17 :   0.0000 0.1429 0.2500  plane waves:    2032
 k-point 18 :   0.2500 0.1429 0.2500  plane waves:    2032
 k-point 19 :   0.5000 0.1429 0.2500  plane waves:    2022
 k-point 20 :  -0.2500 0.1429 0.2500  plane waves:    2032
 k-point 21 :   0.0000 0.2857 0.2500  plane waves:    2028
 k-point 22 :   0.2500 0.2857 0.2500  plane waves:    2025
 k-point 23 :   0.5000 0.2857 0.2500  plane waves:    2020
 k-point 24 :  -0.2500 0.2857 0.2500  plane waves:    2025
 k-point 25 :   0.0000 0.4286 0.2500  plane waves:    2021
 k-point 26 :   0.2500 0.4286 0.2500  plane waves:    2013
 k-point 27 :   0.5000 0.4286 0.2500  plane waves:    1994
 k-point 28 :  -0.2500 0.4286 0.2500  plane waves:    2013
 k-point 29 :   0.0000 0.0000 0.5000  plane waves:    2042
 k-point 30 :   0.2500 0.0000 0.5000  plane waves:    2040
 k-point 31 :   0.5000 0.0000 0.5000  plane waves:    2040
 k-point 32 :   0.0000 0.1429 0.5000  plane waves:    2028
 k-point 33 :   0.2500 0.1429 0.5000  plane waves:    2024
 k-point 34 :   0.5000 0.1429 0.5000  plane waves:    2040
 k-point 35 :   0.0000 0.2857 0.5000  plane waves:    2036
 k-point 36 :   0.2500 0.2857 0.5000  plane waves:    2024
 k-point 37 :   0.5000 0.2857 0.5000  plane waves:    2028
 k-point 38 :   0.0000 0.4286 0.5000  plane waves:    2026
 k-point 39 :   0.2500 0.4286 0.5000  plane waves:    2016
 k-point 40 :   0.5000 0.4286 0.5000  plane waves:    2000

 maximum and minimum number of plane-waves per node :       284      223

 maximum number of plane-waves:      2055
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    5   IZMAX=    9
   IXMIN=  -10   IYMIN=   -5   IZMIN=   -9


 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    35423. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1990. kBytes
   fftplans  :        803. kBytes
   grid      :       1445. kBytes
   one-center:          3. kBytes
   wavefun   :       1182. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 11   NGZ = 19
  (NGX  = 80   NGY  = 48   NGZ  = 80)
  gives a total of   3971 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          800 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.521
 Maximum number of real-space cells 2x 4x 2
 Maximum number of reciprocal cells 3x 2x 3

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0102: real time    0.0128
    SETDIJ:  cpu time    0.0007: real time    0.0008
     EDDAV:  cpu time    0.1226: real time    0.1251
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1342: real time    0.1395

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.1176876E+03  (-0.1380205E+04)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -293.76873193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67249608
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00016050
  eigenvalues    EBANDS =        25.35753191
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       117.68760369 eV

  energy without entropy =      117.68776419  energy(sigma->0) =      117.68768394


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




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


     EDDAV:  cpu time    0.1289: real time    0.1292
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1291: real time    0.1294

 eigenvalue-minimisations  :  1434
 total energy-change (2. order) :-0.1530741E+03  (-0.1473539E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -293.76873193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67249608
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -127.71669370
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -35.38646141 eV

  energy without entropy =      -35.38646141  energy(sigma->0) =      -35.38646141


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




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


     EDDAV:  cpu time    0.1382: real time    0.1387
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1385: real time    0.1389

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) :-0.7424426E+01  (-0.7401743E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -293.76873193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67249608
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -135.14111994
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.81088765 eV

  energy without entropy =      -42.81088765  energy(sigma->0) =      -42.81088765


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




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


     EDDAV:  cpu time    0.1318: real time    0.1323
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1320: real time    0.1325

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.8200841E-01  (-0.8194806E-01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -293.76873193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67249608
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -135.22312835
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.89289606 eV

  energy without entropy =      -42.89289606  energy(sigma->0) =      -42.89289606


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




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


     EDDAV:  cpu time    0.1371: real time    0.1376
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0131: real time    0.0136
    MIXING:  cpu time    0.0011: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.1515: real time    0.1531

 eigenvalue-minimisations  :  1554
 total energy-change (2. order) :-0.1607183E-02  (-0.1606510E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.7558591 magnetization 

 Broyden mixing:
  rms(total) = 0.10184E+01    rms(broyden)= 0.10184E+01
  rms(prec ) = 0.18921E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -293.76873193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.67249608
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -135.22473553
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.89450325 eV

  energy without entropy =      -42.89450325  energy(sigma->0) =      -42.89450325


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1411: real time    0.1415
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0122: real time    0.0122
    MIXING:  cpu time    0.0012: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.1641: real time    0.1648

 eigenvalue-minimisations  :  1614
 total energy-change (2. order) : 0.1436577E+01  (-0.2822181E+00)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6914316 magnetization 

 Broyden mixing:
  rms(total) = 0.54760E+00    rms(broyden)= 0.54760E+00
  rms(prec ) = 0.90610E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6556
  1.6556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -310.91270329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.92327787
  PAW double counting   =       987.77919778     -991.68271248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -117.52999009
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.45792671 eV

  energy without entropy =      -41.45792671  energy(sigma->0) =      -41.45792671


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




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


    POTLOK:  cpu time    0.0082: real time    0.0085
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1247: real time    0.1250
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0122: real time    0.0122
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1472: real time    0.1478

 eigenvalue-minimisations  :  1374
 total energy-change (2. order) : 0.2864484E+00  (-0.5275587E-01)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6824827 magnetization 

 Broyden mixing:
  rms(total) = 0.23453E+00    rms(broyden)= 0.23453E+00
  rms(prec ) = 0.33808E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7411
  1.1210  2.3612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -320.16226816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.71887797
  PAW double counting   =      1395.76894833    -1399.90156291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -108.56047702
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.17147828 eV

  energy without entropy =      -41.17147828  energy(sigma->0) =      -41.17147828


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1275: real time    0.1278
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0121: real time    0.0121
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1498: real time    0.1504

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) : 0.1623441E-01  (-0.7329857E-02)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6807713 magnetization 

 Broyden mixing:
  rms(total) = 0.62263E-01    rms(broyden)= 0.62263E-01
  rms(prec ) = 0.87549E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6798
  2.4108  1.0796  1.5489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -323.29855646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.06191102
  PAW double counting   =      1677.89971397    -1682.13410892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.64920699
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.15524387 eV

  energy without entropy =      -41.15524387  energy(sigma->0) =      -41.15524387


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




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


    POTLOK:  cpu time    0.0081: real time    0.0084
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1364: real time    0.1367
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0143: real time    0.0143
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.1610: real time    0.1616

 eigenvalue-minimisations  :  1444
 total energy-change (2. order) :-0.2106948E-03  (-0.9527369E-03)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6802748 magnetization 

 Broyden mixing:
  rms(total) = 0.10966E-01    rms(broyden)= 0.10966E-01
  rms(prec ) = 0.17308E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5946
  2.5128  1.0440  1.0440  1.7775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -323.10323697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.07681302
  PAW double counting   =      1744.57183512    -1748.80524810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.86062114
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.15545457 eV

  energy without entropy =      -41.15545457  energy(sigma->0) =      -41.15545457


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




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


    POTLOK:  cpu time    0.0086: real time    0.0088
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.1346: real time    0.1349
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0129: real time    0.0129
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1583: real time    0.1589

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.1640463E-03  (-0.4041929E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6805732 magnetization 

 Broyden mixing:
  rms(total) = 0.42213E-02    rms(broyden)= 0.42212E-02
  rms(prec ) = 0.76452E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6695
  1.0613  1.0613  2.2841  2.2841  1.6569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -323.18163649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.08395239
  PAW double counting   =      1756.95769477    -1761.19103359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.78959919
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.15561861 eV

  energy without entropy =      -41.15561861  energy(sigma->0) =      -41.15561861


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




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


    POTLOK:  cpu time    0.0086: real time    0.0088
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    0.1271: real time    0.1274
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0124: real time    0.0124
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1497: real time    0.1503

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) :-0.5300875E-04  (-0.2371498E-04)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6807367 magnetization 

 Broyden mixing:
  rms(total) = 0.18866E-02    rms(broyden)= 0.18866E-02
  rms(prec ) = 0.39859E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5962
  2.5846  2.2402  1.6097  1.0227  1.0601  1.0601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -323.24668855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.08383091
  PAW double counting   =      1756.35248205    -1760.58390703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.72639251
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.15567162 eV

  energy without entropy =      -41.15567162  energy(sigma->0) =      -41.15567162


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1331: real time    0.1335
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0123: real time    0.0123
    MIXING:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.1555: real time    0.1562

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) : 0.3864300E-05  (-0.3211645E-05)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6805646 magnetization 

 Broyden mixing:
  rms(total) = 0.84560E-03    rms(broyden)= 0.84560E-03
  rms(prec ) = 0.10634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6564
  2.5823  2.1340  2.1340  1.6568  1.0884  1.0884  0.9109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -323.25857165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.08572021
  PAW double counting   =      1757.41033116    -1761.64179723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.71635375
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.15566776 eV

  energy without entropy =      -41.15566776  energy(sigma->0) =      -41.15566776


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1332: real time    0.1335
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0124: real time    0.0124
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1557: real time    0.1563

 eigenvalue-minimisations  :  1438
 total energy-change (2. order) :-0.2444970E-05  (-0.4601683E-06)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6805773 magnetization 

 Broyden mixing:
  rms(total) = 0.25578E-03    rms(broyden)= 0.25578E-03
  rms(prec ) = 0.46477E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6286
  2.8587  2.4866  2.0348  1.5513  0.9574  1.0210  1.0596  1.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -323.25796161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.08590944
  PAW double counting   =      1756.62324122    -1760.85414425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.71771850
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.15567020 eV

  energy without entropy =      -41.15567020  energy(sigma->0) =      -41.15567020


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    0.1306: real time    0.1310
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0122: real time    0.0123
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1531: real time    0.1537

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) :-0.3315643E-07  (-0.2447640E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6805853 magnetization 

 Broyden mixing:
  rms(total) = 0.12163E-03    rms(broyden)= 0.12163E-03
  rms(prec ) = 0.19181E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6608
  2.8494  2.4338  2.1443  1.8901  1.3712  1.1564  1.1564  0.9503  0.9956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -323.26068802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.08601832
  PAW double counting   =      1756.46954404    -1760.70044933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.71509874
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.15567024 eV

  energy without entropy =      -41.15567024  energy(sigma->0) =      -41.15567024


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1370: real time    0.1374
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0123: real time    0.0123
    MIXING:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.1594: real time    0.1600

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) : 0.5335926E-07  (-0.1037105E-07)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6805894 magnetization 

 Broyden mixing:
  rms(total) = 0.24566E-04    rms(broyden)= 0.24566E-04
  rms(prec ) = 0.48065E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6378
  2.9345  2.4842  2.4842  1.9427  1.4337  1.1194  1.1194  0.9703  0.9703  0.9193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -323.26148559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.08602155
  PAW double counting   =      1756.43807184    -1760.66906434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.71421713
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.15567018 eV

  energy without entropy =      -41.15567018  energy(sigma->0) =      -41.15567018


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




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


    POTLOK:  cpu time    0.0082: real time    0.0084
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.1045: real time    0.1048
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.1140: real time    0.1145

 eigenvalue-minimisations  :   998
 total energy-change (2. order) : 0.6597702E-08  (-0.3332515E-09)
 number of electron      20.0000000 magnetization 
 augmentation part        0.6805894 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        45.21830171
  Ewald energy   TEWEN  =      -576.62991449
  -Hartree energ DENC   =      -323.26145023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        75.08602932
  PAW double counting   =      1756.42850031    -1760.65949714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -105.71425594
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.15567018 eV

  energy without entropy =      -41.15567018  energy(sigma->0) =      -41.15567018


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




 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 -52.5568       2 -52.5568       3 -33.3482       4 -33.3482       5 -65.4797
       6 -65.4797
 
 
 
 E-fermi :   3.9044     XC(G=0): -10.5732     alpha+bet :-10.9039


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.6090      2.00000
      2     -13.6568      2.00000
      3     -10.3204      2.00000
      4      -6.2424      2.00000
      5      -2.5180      2.00000
      6      -2.3120      2.00000
      7       0.6043      2.00000
      8       0.8066      2.00000
      9       0.8076      2.00000
     10       1.9556      2.00000
     11       9.1510      0.00000
     12      10.8876      0.00000
     13      10.8895      0.00000
     14      11.7173      0.00000

 k-point     2 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.2086      2.00000
      2     -15.1848      2.00000
      3      -8.1806      2.00000
      4      -5.8700      2.00000
      5      -3.2106      2.00000
      6      -2.1575      2.00000
      7      -1.0423      2.00000
      8       0.1236      2.00000
      9       1.0760      2.00000
     10       2.1876      2.00000
     11       9.0128      0.00000
     12      10.5191      0.00000
     13      11.5354      0.00000
     14      11.9287      0.00000

 k-point     3 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.0285      2.00000
      2     -17.0285      2.00000
      3      -5.0852      2.00000
      4      -5.0852      2.00000
      5      -4.2222      2.00000
      6      -4.2222      2.00000
      7      -1.1601      2.00000
      8      -1.1601      2.00000
      9       1.7971      2.00000
     10       1.7971      2.00000
     11       9.5487      0.00000
     12       9.5487      0.00000
     13      12.3163      0.00000
     14      12.3163      0.00000

 k-point     4 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -18.2168      2.00000
      2     -13.3498      2.00000
      3     -10.0292      2.00000
      4      -5.8774      2.00000
      5      -4.2539      2.00000
      6      -2.0019      2.00000
      7      -0.9564      2.00000
      8       0.0566      2.00000
      9       1.0784      2.00000
     10       2.0078      2.00000
     11      10.6367      0.00000
     12      10.7301      0.00000
     13      11.6393      0.00000
     14      12.4705      0.00000

 k-point     5 :       0.2500    0.1429    0.0000
  band No.  band energies     occupation 
      1     -17.8195      2.00000
      2     -14.8341      2.00000
      3      -8.0317      2.00000
      4      -5.5235      2.00000
      5      -3.8274      2.00000
      6      -2.8524      2.00000
      7      -2.2664      2.00000
      8      -0.5198      2.00000
      9       1.3554      2.00000
     10       2.2684      2.00000
     11      10.1314      0.00000
     12      10.3558      0.00000
     13      12.3374      0.00000
     14      12.6551      0.00000

 k-point     6 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -16.6508      2.00000
      2     -16.6508      2.00000
      3      -5.1565      2.00000
      4      -5.1565      2.00000
      5      -4.1211      2.00000
      6      -4.1211      2.00000
      7      -2.4129      2.00000
      8      -2.4129      2.00000
      9       2.0051      2.00000
     10       2.0051      2.00000
     11      10.2765      0.00000
     12      10.2765      0.00000
     13      12.7519      0.00000
     14      12.7519      0.00000

 k-point     7 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -17.0599      2.00000
      2     -12.6464      2.00000
      3      -9.4979      2.00000
      4      -6.6781      2.00000
      5      -4.9905      2.00000
      6      -3.8300      2.00000
      7      -1.8696      2.00000
      8      -1.5338      2.00000
      9       1.8186      2.00000
     10       2.0069      2.00000
     11      10.3930      0.00000
     12      11.6782      0.00000
     13      12.5922      0.00000
     14      12.9511      0.00000

 k-point     8 :       0.2500    0.2857    0.0000
  band No.  band energies     occupation 
      1     -16.6759      2.00000
      2     -13.8804      2.00000
      3      -8.5733      2.00000
      4      -5.5224      2.00000
      5      -5.4775      2.00000
      6      -4.2737      2.00000
      7      -2.2116      2.00000
      8      -1.4435      2.00000
      9       1.9486      2.00000
     10       2.2136      2.00000
     11       9.3857      0.00000
     12      11.1909      0.00000
     13      12.1255      0.00000
     14      12.4398      0.00000

 k-point     9 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
      1     -15.5580      2.00000
      2     -15.5580      2.00000
      3      -7.1682      2.00000
      4      -7.1682      2.00000
      5      -3.4971      2.00000
      6      -3.4971      2.00000
      7      -2.8512      2.00000
      8      -2.8512      2.00000
      9       2.2433      2.00000
     10       2.2433      2.00000
     11       9.7443      0.00000
     12       9.7443      0.00000
     13      12.3244      0.00000
     14      12.3244      0.00000

 k-point    10 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -15.2302      2.00000
      2     -13.1530      2.00000
      3      -9.1030      2.00000
      4      -7.0448      2.00000
      5      -6.2690      2.00000
      6      -4.2380      2.00000
      7      -3.1404      2.00000
      8      -1.7832      2.00000
      9       2.0969      2.00000
     10       2.3179      2.00000
     11      10.4485      0.00000
     12      11.8160      0.00000
     13      12.2194      0.00000
     14      12.8965      0.00000

 k-point    11 :       0.2500    0.4286    0.0000
  band No.  band energies     occupation 
      1     -14.9016      2.00000
      2     -13.2860      2.00000
      3      -9.9433      2.00000
      4      -8.3348      2.00000
      5      -4.5954      2.00000
      6      -3.1470      2.00000
      7      -2.7736      2.00000
      8      -1.9498      2.00000
      9       2.0178      2.00000
     10       2.2179      2.00000
     11       9.5771      0.00000
     12      10.8661      0.00000
     13      11.9839      0.00000
     14      12.6435      0.00000

 k-point    12 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
      1     -14.0455      2.00000
      2     -14.0455      2.00000
      3      -9.7810      2.00000
      4      -9.7810      2.00000
      5      -2.6437      2.00000
      6      -2.6437      2.00000
      7      -2.4264      2.00000
      8      -2.4264      2.00000
      9       2.0409      2.00000
     10       2.0409      2.00000
     11       9.2218      0.00000
     12       9.2218      0.00000
     13      11.6202      0.00000
     14      11.6202      0.00000

 k-point    13 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -18.5721      2.00000
      2     -13.6379      2.00000
      3     -10.2821      2.00000
      4      -6.7959      2.00000
      5      -2.5915      2.00000
      6      -2.5120      2.00000
      7       0.8098      2.00000
      8       0.8108      2.00000
      9       1.8372      2.00000
     10       2.0018      2.00000
     11       9.3609      0.00000
     12      10.8912      0.00000
     13      10.8931      0.00000
     14      11.5439      0.00000

 k-point    14 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -18.1726      2.00000
      2     -15.1573      2.00000
      3      -8.1518      2.00000
      4      -6.4046      2.00000
      5      -3.5988      2.00000
      6      -2.1520      2.00000
      7      -0.9889      2.00000
      8       0.1280      2.00000
      9       2.3278      2.00000
     10       2.5113      2.00000
     11       9.2411      0.00000
     12      10.4676      0.00000
     13      11.5183      0.00000
     14      11.9194      0.00000

 k-point    15 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -16.9955      2.00000
      2     -16.9955      2.00000
      3      -5.4211      2.00000
      4      -5.4194      2.00000
      5      -4.3478      2.00000
      6      -4.3441      2.00000
      7      -1.1555      2.00000
      8      -1.1546      2.00000
      9       2.6983      2.00000
     10       2.7664      2.00000
     11       9.6419      0.00000
     12       9.7419      0.00000
     13      11.7191      0.00000
     14      12.2175      0.00000

 k-point    16 :      -0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -18.1726      2.00000
      2     -15.1574      2.00000
      3      -8.1514      2.00000
      4      -6.4050      2.00000
      5      -3.5874      2.00000
      6      -2.1516      2.00000
      7      -0.9904      2.00000
      8       0.1271      2.00000
      9       2.3407      2.00000
     10       2.4075      2.00000
     11       9.4354      0.00000
     12      10.4962      0.00000
     13      11.7846      0.00000
     14      11.9327      0.00000

 k-point    17 :       0.0000    0.1429    0.2500
  band No.  band energies     occupation 
      1     -18.1808      2.00000
      2     -13.3322      2.00000
      3      -9.9908      2.00000
      4      -6.4127      2.00000
      5      -4.2440      2.00000
      6      -2.2637      2.00000
      7      -0.9004      2.00000
      8       0.0622      2.00000
      9       1.8845      2.00000
     10       2.3342      2.00000
     11      10.6598      0.00000
     12      10.8402      0.00000
     13      11.6177      0.00000
     14      12.0005      0.00000

 k-point    18 :       0.2500    0.1429    0.2500
  band No.  band energies     occupation 
      1     -17.7844      2.00000
      2     -14.8078      2.00000
      3      -8.0026      2.00000
      4      -6.0366      2.00000
      5      -3.8406      2.00000
      6      -3.1961      2.00000
      7      -2.2390      2.00000
      8      -0.5138      2.00000
      9       2.5117      2.00000
     10       2.5404      2.00000
     11      10.3453      0.00000
     12      10.3958      0.00000
     13      11.8815      0.00000
     14      12.5538      0.00000

 k-point    19 :       0.5000    0.1429    0.2500
  band No.  band energies     occupation 
      1     -16.6187      2.00000
      2     -16.6187      2.00000
      3      -5.3057      2.00000
      4      -5.3056      2.00000
      5      -4.4135      2.00000
      6      -4.4123      2.00000
      7      -2.4037      2.00000
      8      -2.4036      2.00000
      9       2.8137      2.00000
     10       2.8300      2.00000
     11      10.4580      0.00000
     12      10.5465      0.00000
     13      12.6325      0.00000
     14      12.7096      0.00000

 k-point    20 :      -0.2500    0.1429    0.2500
  band No.  band energies     occupation 
      1     -17.7844      2.00000
      2     -14.8078      2.00000
      3      -8.0024      2.00000
      4      -6.0359      2.00000
      5      -3.8407      2.00000
      6      -3.1884      2.00000
      7      -2.2375      2.00000
      8      -0.5133      2.00000
      9       2.4494      2.00000
     10       2.5198      2.00000
     11      10.3479      0.00000
     12      10.9203      0.00000
     13      12.1134      0.00000
     14      12.5370      0.00000

 k-point    21 :       0.0000    0.2857    0.2500
  band No.  band energies     occupation 
      1     -17.0268      2.00000
      2     -12.6336      2.00000
      3      -9.4554      2.00000
      4      -6.6600      2.00000
      5      -5.3988      2.00000
      6      -3.8813      2.00000
      7      -1.8606      2.00000
      8      -1.7550      2.00000
      9       1.8452      2.00000
     10       2.7719      2.00000
     11      10.5015      0.00000
     12      10.9474      0.00000
     13      12.5763      0.00000
     14      12.8957      0.00000

 k-point    22 :       0.2500    0.2857    0.2500
  band No.  band energies     occupation 
      1     -16.6438      2.00000
      2     -13.8581      2.00000
      3      -8.5404      2.00000
      4      -5.5774      2.00000
      5      -5.4616      2.00000
      6      -4.6639      2.00000
      7      -2.5159      2.00000
      8      -1.4385      2.00000
      9       2.2252      2.00000
     10       2.8004      2.00000
     11       9.5145      0.00000
     12      11.5506      0.00000
     13      11.6701      0.00000
     14      12.5414      0.00000

 k-point    23 :       0.5000    0.2857    0.2500
  band No.  band energies     occupation 
      1     -15.5292      2.00000
      2     -15.5291      2.00000
      3      -7.1431      2.00000
      4      -7.1428      2.00000
      5      -3.8848      2.00000
      6      -3.8780      2.00000
      7      -2.8637      2.00000
      8      -2.8630      2.00000
      9       2.6288      2.00000
     10       2.7069      2.00000
     11       9.9867      0.00000
     12      10.3521      0.00000
     13      12.2678      0.00000
     14      12.5359      0.00000

 k-point    24 :      -0.2500    0.2857    0.2500
  band No.  band energies     occupation 
      1     -16.6438      2.00000
      2     -13.8581      2.00000
      3      -8.5404      2.00000
      4      -5.5774      2.00000
      5      -5.4615      2.00000
      6      -4.6576      2.00000
      7      -2.5185      2.00000
      8      -1.4378      2.00000
      9       2.2403      2.00000
     10       2.7178      2.00000
     11       9.6574      0.00000
     12      11.2043      0.00000
     13      12.2266      0.00000
     14      12.9843      0.00000

 k-point    25 :       0.0000    0.4286    0.2500
  band No.  band energies     occupation 
      1     -15.2024      2.00000
      2     -13.1352      2.00000
      3      -9.0655      2.00000
      4      -7.0192      2.00000
      5      -6.2515      2.00000
      6      -4.2322      2.00000
      7      -3.5224      2.00000
      8      -2.0393      2.00000
      9       2.0001      2.00000
     10       2.6671      2.00000
     11      11.0051      0.00000
     12      11.1610      0.00000
     13      12.7904      0.00000
     14      13.3231      0.00000

 k-point    26 :       0.2500    0.4286    0.2500
  band No.  band energies     occupation 
      1     -14.8751      2.00000
      2     -13.2687      2.00000
      3      -9.9049      2.00000
      4      -8.3052      2.00000
      5      -4.5832      2.00000
      6      -3.4210      2.00000
      7      -2.8627      2.00000
      8      -2.2101      2.00000
      9       1.8975      2.00000
     10       2.4655      2.00000
     11       9.8261      0.00000
     12      10.9688      0.00000
     13      12.0318      0.00000
     14      13.1994      0.00000

 k-point    27 :       0.5000    0.4286    0.2500
  band No.  band energies     occupation 
      1     -14.0235      2.00000
      2     -14.0235      2.00000
      3      -9.7461      2.00000
      4      -9.7459      2.00000
      5      -2.8380      2.00000
      6      -2.8298      2.00000
      7      -2.5368      2.00000
      8      -2.5350      2.00000
      9       1.9748      2.00000
     10       2.0323      2.00000
     11       9.4284      0.00000
     12       9.5411      0.00000
     13      11.8784      0.00000
     14      12.6274      0.00000

 k-point    28 :      -0.2500    0.4286    0.2500
  band No.  band energies     occupation 
      1     -14.8751      2.00000
      2     -13.2687      2.00000
      3      -9.9049      2.00000
      4      -8.3049      2.00000
      5      -4.5832      2.00000
      6      -3.4129      2.00000
      7      -2.8602      2.00000
      8      -2.2087      2.00000
      9       1.8910      2.00000
     10       2.3800      2.00000
     11      10.1534      0.00000
     12      11.0454      0.00000
     13      12.6355      0.00000
     14      13.1582      0.00000

 k-point    29 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.5344      2.00000
      2     -13.6188      2.00000
      3     -10.2429      2.00000
      4      -7.2512      2.00000
      5      -2.8504      2.00000
      6      -2.5061      2.00000
      7       0.8128      2.00000
      8       0.8138      2.00000
      9       1.7023      2.00000
     10       3.7037      2.00000
     11       9.5800      0.00000
     12       9.7639      0.00000
     13      10.8947      0.00000
     14      10.8965      0.00000

 k-point    30 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -18.1359      2.00000
      2     -15.1294      2.00000
      3      -8.1211      2.00000
      4      -6.8468      2.00000
      5      -3.9311      2.00000
      6      -2.1460      2.00000
      7      -0.9632      2.00000
      8       0.1315      2.00000
      9       2.6418      2.00000
     10       3.8353      2.00000
     11       9.7322      0.00000
     12      10.1175      0.00000
     13      10.7885      0.00000
     14      11.9232      0.00000

 k-point    31 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -16.9619      2.00000
      2     -16.9619      2.00000
      3      -5.7607      2.00000
      4      -5.7607      2.00000
      5      -4.3912      2.00000
      6      -4.3912      2.00000
      7      -1.1499      2.00000
      8      -1.1499      2.00000
      9       3.6486      2.00000
     10       3.6486      2.00000
     11      10.1527      0.00000
     12      10.1527      0.00000
     13      11.2568      0.00000
     14      11.2568      0.00000

 k-point    32 :       0.0000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -18.1441      2.00000
      2     -13.3145      2.00000
      3      -9.9512      2.00000
      4      -6.8550      2.00000
      5      -4.2343      2.00000
      6      -2.5078      2.00000
      7      -0.8732      2.00000
      8       0.0669      2.00000
      9       1.7516      2.00000
     10       3.8390      2.00000
     11      10.1146      0.00000
     12      11.0185      0.00000
     13      11.0472      0.00000
     14      11.6580      0.00000

 k-point    33 :       0.2500    0.1429    0.5000
  band No.  band energies     occupation 
      1     -17.7487      2.00000
      2     -14.7811      2.00000
      3      -7.9719      2.00000
      4      -6.4629      2.00000
      5      -3.8887      2.00000
      6      -3.4573      2.00000
      7      -2.2195      2.00000
      8      -0.5080      2.00000
      9       2.6206      2.00000
     10       3.8455      2.00000
     11      10.4097      0.00000
     12      10.9175      0.00000
     13      11.2497      0.00000
     14      12.4438      0.00000

 k-point    34 :       0.5000    0.1429    0.5000
  band No.  band energies     occupation 
      1     -16.5861      2.00000
      2     -16.5861      2.00000
      3      -5.5228      2.00000
      4      -5.5228      2.00000
      5      -4.5687      2.00000
      6      -4.5687      2.00000
      7      -2.3944      2.00000
      8      -2.3944      2.00000
      9       3.5857      2.00000
     10       3.5857      2.00000
     11      11.2107      0.00000
     12      11.2107      0.00000
     13      12.1414      0.00000
     14      12.1414      0.00000

 k-point    35 :       0.0000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -16.9931      2.00000
      2     -12.6206      2.00000
      3      -9.4118      2.00000
      4      -6.6418      2.00000
      5      -5.7670      2.00000
      6      -3.9000      2.00000
      7      -1.9671      2.00000
      8      -1.8520      2.00000
      9       1.6897      2.00000
     10       3.7220      2.00000
     11      10.4061      0.00000
     12      10.9809      0.00000
     13      11.9083      0.00000
     14      12.5653      0.00000

 k-point    36 :       0.2500    0.2857    0.5000
  band No.  band energies     occupation 
      1     -16.6112      2.00000
      2     -13.8355      2.00000
      3      -8.5063      2.00000
      4      -5.6861      2.00000
      5      -5.4454      2.00000
      6      -4.9252      2.00000
      7      -2.7972      2.00000
      8      -1.4327      2.00000
      9       2.2204      2.00000
     10       3.5065      2.00000
     11      10.0792      0.00000
     12      11.1372      0.00000
     13      11.5402      0.00000
     14      14.2493      0.00000

 k-point    37 :       0.5000    0.2857    0.5000
  band No.  band energies     occupation 
      1     -15.4999      2.00000
      2     -15.4999      2.00000
      3      -7.1159      2.00000
      4      -7.1159      2.00000
      5      -4.2279      2.00000
      6      -4.2279      2.00000
      7      -2.8625      2.00000
      8      -2.8625      2.00000
      9       2.9961      2.00000
     10       2.9961      2.00000
     11      10.8413      0.00000
     12      10.8413      0.00000
     13      12.4245      0.00000
     14      12.4245      0.00000

 k-point    38 :       0.0000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -15.1741      2.00000
      2     -13.1173      2.00000
      3      -9.0269      2.00000
      4      -6.9918      2.00000
      5      -6.2337      2.00000
      6      -4.2385      2.00000
      7      -3.8459      2.00000
      8      -2.2802      2.00000
      9       1.8965      2.00000
     10       2.9328      2.00000
     11      10.6794      0.00000
     12      11.6915      0.00000
     13      13.2078      0.00000
     14      13.8744      0.00000

 k-point    39 :       0.2500    0.4286    0.5000
  band No.  band energies     occupation 
      1     -14.8482      2.00000
      2     -13.2513      2.00000
      3      -9.8654      2.00000
      4      -8.2739      2.00000
      5      -4.5710      2.00000
      6      -3.7154      2.00000
      7      -2.8804      2.00000
      8      -2.4522      2.00000
      9       1.7624      2.00000
     10       2.5514      2.00000
     11      10.4850      0.00000
     12      11.1041      0.00000
     13      12.6952      0.00000
     14      13.1249      0.00000

 k-point    40 :       0.5000    0.4286    0.5000
  band No.  band energies     occupation 
      1     -14.0012      2.00000
      2     -14.0012      2.00000
      3      -9.7099      2.00000
      4      -9.7099      2.00000
      5      -3.0949      2.00000
      6      -3.0949      2.00000
      7      -2.5485      2.00000
      8      -2.5485      2.00000
      9       1.9324      2.00000
     10       1.9324      2.00000
     11       9.7543      0.00000
     12       9.7543      0.00000
     13      13.0060      0.00000
     14      13.0060      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
  9.861  13.106  -0.000  -0.006   0.000   0.000   0.019  -0.000
 13.106  17.417  -0.000  -0.008   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.053  -0.000   0.000   7.940   0.000  -0.000
 -0.006  -0.008  -0.000  -4.043   0.000   0.000   7.921  -0.000
  0.000   0.000   0.000   0.000  -4.053  -0.000  -0.000   7.940
  0.000   0.000   7.940   0.000  -0.000 -17.674  -0.000   0.000
  0.019   0.025   0.000   7.921  -0.000  -0.000 -17.636   0.000
 -0.000  -0.000  -0.000  -0.000   7.940   0.000   0.000 -17.674
 total augmentation occupancy for first ion, spin component:           1
  7.327  -3.247   0.000  -0.097  -0.000   0.000  -0.039  -0.000
 -3.247   1.538   0.000   0.152   0.000  -0.000   0.030   0.000
  0.000   0.000   1.491   0.000   0.000   0.137  -0.000   0.000
 -0.097   0.152   0.000   1.611   0.000   0.000   0.125   0.000
 -0.000   0.000  -0.000   0.000   1.491   0.000   0.000   0.138
  0.000   0.000   0.137   0.000   0.000   0.015   0.000   0.000
 -0.039   0.030   0.000   0.125   0.000   0.000   0.011   0.000
 -0.000   0.000   0.000   0.000   0.138   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.0125: real time    0.0126
    FORLOC:  cpu time    0.0012: real time    0.0013
    FORNL :  cpu time    0.0080: real time    0.0083
    STRESS:  cpu time    0.0579: real time    0.0583
    FORCOR:  cpu time    0.0092: real time    0.0093
    FORHAR:  cpu time    0.0027: real time    0.0030
    MIXING:  cpu time    0.0012: real time    0.0013
    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)   -0.63036

 E6    (eV) :    -0.4743
 E8    (eV) :    -0.1561
 % E8        : 24.76
    FORVDW:  cpu time    0.0768: real time    0.0787

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    45.21830    45.21830    45.21830
  Ewald      73.18277    73.15259  -722.96585     0.00000    -0.00000     0.02480
  Hartree   262.61666   262.60518  -201.96032    -0.00000     0.00000     0.00558
  E(xc)     -79.56406   -79.56413   -80.35178    -0.00000     0.00000     0.00010
  Local    -595.70964  -595.68373   626.19238    -0.00000     0.00000    -0.02863
  n-local   -35.31313   -35.31286   -43.85012     0.08675    -0.03729    -0.00070
  augment     1.17297     1.17332     2.46713    -0.00000     0.00000     0.00000
  Kinetic   328.21866   328.21975   374.84557    -1.18715     0.97554     0.00034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.62996    -0.62996    -0.65293    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80743    -0.82154    -1.05761     0.00000     0.00000     0.00148
  in kB     -32.84709   -33.42103   -43.02454     0.00000     0.00000     0.06037
  external pressure =      -36.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       39.38
      direct lattice vectors                 reciprocal lattice vectors
     4.129367352  0.000000000  0.000000000     0.242167847  0.000000000  0.000000000
     0.000000000  2.384390116  0.000000000     0.000000000  0.419394458  0.000000000
     0.000000000  0.000000000  4.000000000     0.000000000  0.000000000  0.250000000

  length of vectors
     4.129367352  2.384390116  4.000000000     0.242167847  0.419394458  0.250000000


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.285E-01 -.148E-08 -.720E+02   0.244E-01 0.334E-07 0.782E+02   0.433E-02 -.134E-16 -.584E+01   -.443E-06 0.819E-13 0.706E-05
   -.285E-01 -.266E-07 -.720E+02   0.244E-01 -.334E-07 0.782E+02   0.433E-02 -.910E-17 -.584E+01   -.444E-06 -.134E-12 0.706E-05
   -.104E-03 -.414E-10 -.573E+02   0.257E-03 0.105E-08 0.622E+02   0.199E-03 -.104E-18 -.537E+01   0.767E-08 0.718E-14 -.228E-04
   -.952E-04 -.106E-07 -.573E+02   0.256E-03 -.105E-08 0.622E+02   0.199E-03 -.634E-18 -.537E+01   0.733E-08 -.115E-13 -.228E-04
   0.237E-01 -.843E-09 0.112E+03   -.246E-01 0.350E-07 -.140E+03   0.392E-03 0.306E-17 0.287E+02   0.376E-06 0.101E-12 0.600E-04
   0.237E-01 -.834E-07 0.112E+03   -.246E-01 -.350E-07 -.140E+03   0.392E-03 0.643E-18 0.287E+02   0.377E-06 -.117E-12 0.600E-04
 -----------------------------------------------------------------------------------------------
   -.973E-02 -.123E-06 -.349E+02   0.392E-14 -.332E-14 -.284E-13   0.984E-02 -.195E-16 0.349E+02   -.120E-06 -.731E-13 0.885E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.56291      0.00000      1.68468         0.000179     -0.000000      0.327691
      1.49823      1.19220      1.68468         0.000179     -0.000000      0.327691
      3.56289      0.00000      2.81873         0.000337      0.000000     -0.415157
      1.49821      1.19220      2.81873         0.000337      0.000000     -0.415157
      2.18645      0.00000      1.17515        -0.000515     -0.000000      0.087467
      0.12176      1.19220      1.17515        -0.000515      0.000000      0.087467
 -----------------------------------------------------------------------------------
    total drift:                                0.000113     -0.000000     -0.000046


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.78603104 eV

  energy  without entropy=      -41.78603104  energy(sigma->0) =      -41.78603104
  enthalpy is  TOTEN    =       -41.78600646 eV   P V=        0.00002458



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


    POTLOK:  cpu time    0.0099: real time    0.0099


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


     LOOP+:  cpu time    2.5403: real time    2.5654
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    35423. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       1990. kBytes
   fftplans  :        803. kBytes
   grid      :       1445. kBytes
   one-center:          3. kBytes
   wavefun   :       1182. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        3.104
                            User time (sec):        2.898
                          System time (sec):        0.206
                         Elapsed time (sec):        3.338
  
                   Maximum memory used (kb):       78216.
                   Average memory used (kb):           0.
  
                          Minor page faults:        14208
                          Major page faults:            0
                 Voluntary context switches:         1434
