 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.10.05  06:36:21
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=  16 cores,    1 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   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 


 ----------------------------------------------------------------------------- 
|                                                                             |
|           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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =       11
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.013  0.585-   3 1.10   6 1.45   6 1.45   5 1.47
   2  0.500  0.987  0.085-   4 1.10   5 1.45   5 1.45   6 1.47
   3  0.000  0.049  0.645-   1 1.10
   4  0.500  0.951  0.145-   2 1.10
   5  0.000  0.009  0.218-   2 1.45   2 1.45   1 1.47
   6  0.500  0.991  0.718-   1 1.45   1 1.45   2 1.47
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3666512658
 B/A-ratio  =     1.6896813980
 C/A-ratio  =    12.6761388268
  
  Lattice vectors:
  
 A1 = (  -2.3666512658,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -3.9988866193)
 A3 = (   0.0000000000, -30.0000000000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 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.
 The point group associated with its full space group is C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 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.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     15 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.375000  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.125000  0.000000  0.250000      4.000000
  0.250000  0.000000  0.250000      4.000000
  0.375000  0.000000  0.250000      4.000000
  0.500000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.125000  0.000000  0.500000      2.000000
  0.250000  0.000000  0.500000      2.000000
  0.375000  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052817  0.000000  0.000000      2.000000
  0.105634  0.000000  0.000000      2.000000
  0.158452  0.000000  0.000000      2.000000
  0.211269  0.000000  0.000000      1.000000
  0.000000  0.000000  0.062517      2.000000
  0.052817  0.000000  0.062517      4.000000
  0.105634  0.000000  0.062517      4.000000
  0.158452  0.000000  0.062517      4.000000
  0.211269  0.000000  0.062517      2.000000
  0.000000  0.000000  0.125035      1.000000
  0.052817  0.000000  0.125035      2.000000
  0.105634  0.000000  0.125035      2.000000
  0.158452  0.000000  0.125035      2.000000
  0.211269  0.000000  0.125035      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found     32 k-points in 1st BZ
 the following     32 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.03125000   1 t-inv F
  0.125000  0.000000  0.000000    0.03125000   2 t-inv F
  0.250000  0.000000  0.000000    0.03125000   3 t-inv F
  0.375000  0.000000  0.000000    0.03125000   4 t-inv F
  0.500000  0.000000  0.000000    0.03125000   5 t-inv F
  0.000000  0.000000  0.250000    0.03125000   6 t-inv F
  0.125000  0.000000  0.250000    0.03125000   7 t-inv F
  0.250000  0.000000  0.250000    0.03125000   8 t-inv F
  0.375000  0.000000  0.250000    0.03125000   9 t-inv F
  0.500000  0.000000  0.250000    0.03125000  10 t-inv F
  0.000000  0.000000  0.500000    0.03125000  11 t-inv F
  0.125000  0.000000  0.500000    0.03125000  12 t-inv F
  0.250000  0.000000  0.500000    0.03125000  13 t-inv F
  0.375000  0.000000  0.500000    0.03125000  14 t-inv F
  0.500000  0.000000  0.500000    0.03125000  15 t-inv F
 -0.125000  0.000000  0.000000    0.03125000   2 t-inv F
 -0.250000  0.000000  0.000000    0.03125000   3 t-inv F
 -0.375000  0.000000  0.000000    0.03125000   4 t-inv F
 -0.125000  0.000000  0.250000    0.03125000   7 t-inv F
 -0.250000  0.000000  0.250000    0.03125000   8 t-inv F
 -0.375000  0.000000  0.250000    0.03125000   9 t-inv F
 -0.125000  0.000000  0.500000    0.03125000  12 t-inv F
 -0.250000  0.000000  0.500000    0.03125000  13 t-inv F
 -0.375000  0.000000  0.500000    0.03125000  14 t-inv F
  0.000000  0.000000 -0.250000    0.03125000   6 t-inv T
 -0.125000  0.000000 -0.250000    0.03125000   7 t-inv T
  0.125000  0.000000 -0.250000    0.03125000   7 t-inv T
 -0.250000  0.000000 -0.250000    0.03125000   8 t-inv T
  0.250000  0.000000 -0.250000    0.03125000   8 t-inv T
 -0.375000  0.000000 -0.250000    0.03125000   9 t-inv T
  0.375000  0.000000 -0.250000    0.03125000   9 t-inv T
 -0.500000  0.000000 -0.250000    0.03125000  10 t-inv T


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




 Dimension of arrays:
   k-points           NKPTS =     15   k-points in BZ     NKDIM =     32   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 = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11849
   dimension x,y,z NGX =    24 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  560 NGZF=   80
   support grid    NGXF=    48 NGYF=  560 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.86, 15.52, 16.63 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.72, 31.03, 33.26 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 =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    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.   5.46 69.19  9.22*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    500;   NELMIN=  2; NELMDL=  0     # 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   =      3    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=  -0.128E-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  =     53    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.               =      47.32       319.33
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.676114  1.277670  6.219634  0.457130
  Thomas-Fermi vector in A             =   1.753331
 
 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     =    B3    GGA type
   LEXCH   =    11    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.2000 exact exchange contribution
   HFSCREEN=    0.0000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.0000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.8000 LDA exchange part
   AGGAX   =    0.7200 GGA exchange part
   ALDAC   =    0.1900 LDA correlation
   AGGAC   =    0.8100 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC
 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
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            4
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :      283.92
      direct lattice vectors                 reciprocal lattice vectors
     2.366651266  0.000000000  0.000000000     0.422537961  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  3.998886619     0.000000000  0.000000000  0.250069606

  length of vectors
     2.366651266 30.000000000  3.998886619     0.422537961  0.033333333  0.250069606


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      800.00
  volume of cell :      283.92
      direct lattice vectors                 reciprocal lattice vectors
     2.366653153  0.000000000  0.000000000     0.422537624  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  3.998884532     0.000000000  0.000000000  0.250069736

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.031
   0.05281725  0.00000000  0.00000000       0.062
   0.10563449  0.00000000  0.00000000       0.062
   0.15845174  0.00000000  0.00000000       0.062
   0.21126898  0.00000000  0.00000000       0.031
   0.00000000  0.00000000  0.06251740       0.062
   0.05281725  0.00000000  0.06251740       0.125
   0.10563449  0.00000000  0.06251740       0.125
   0.15845174  0.00000000  0.06251740       0.125
   0.21126898  0.00000000  0.06251740       0.062
   0.00000000  0.00000000  0.12503480       0.031
   0.05281725  0.00000000  0.12503480       0.062
   0.10563449  0.00000000  0.12503480       0.062
   0.15845174  0.00000000  0.12503480       0.062
   0.21126898  0.00000000  0.12503480       0.031
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.031
   0.12500000  0.00000000  0.00000000       0.062
   0.25000000  0.00000000  0.00000000       0.062
   0.37500000  0.00000000  0.00000000       0.062
   0.50000000  0.00000000  0.00000000       0.031
   0.00000000  0.00000000  0.25000000       0.062
   0.12500000  0.00000000  0.25000000       0.125
   0.25000000  0.00000000  0.25000000       0.125
   0.37500000  0.00000000  0.25000000       0.125
   0.50000000  0.00000000  0.25000000       0.062
   0.00000000  0.00000000  0.50000000       0.031
   0.12500000  0.00000000  0.50000000       0.062
   0.25000000  0.00000000  0.50000000       0.062
   0.37500000  0.00000000  0.50000000       0.062
   0.50000000  0.00000000  0.50000000       0.031
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01290046  0.58463591
   0.50000000  0.98709954  0.08463591
   0.00000000  0.04871932  0.64469600
   0.50000000  0.95128068  0.14469600
   0.00000000  0.00869995  0.21756811
   0.50000000  0.99130005  0.71756810
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38701389  2.33789272
   1.18332563 29.61298611  0.33844941
   0.00000000  1.46157958  2.57806621
   1.18332563 28.53842042  0.57862290
   0.00000000  0.26099847  0.87003022
   1.18332563 29.73900153  2.86947347
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14703
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:   14671
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:   14591
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:   14543
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:   14530
 k-point  6 :   0.0000 0.0000 0.2500  plane waves:   14612
 k-point  7 :   0.1250 0.0000 0.2500  plane waves:   14630
 k-point  8 :   0.2500 0.0000 0.2500  plane waves:   14596
 k-point  9 :   0.3750 0.0000 0.2500  plane waves:   14541
 k-point 10 :   0.5000 0.0000 0.2500  plane waves:   14468
 k-point 11 :   0.0000 0.0000 0.5000  plane waves:   14686
 k-point 12 :   0.1250 0.0000 0.5000  plane waves:   14606
 k-point 13 :   0.2500 0.0000 0.5000  plane waves:   14616
 k-point 14 :   0.3750 0.0000 0.5000  plane waves:   14554
 k-point 15 :   0.5000 0.0000 0.5000  plane waves:   14496

 maximum and minimum number of plane-waves per node :       944      870

 maximum number of plane-waves:     14703
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   69   IZMAX=    9
   IXMIN=   -5   IYMIN=  -69   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)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 18; NGY =216; NGZ = 28

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   0.874 (default was   0.699)
       energy cutoff for augmentation   3200.0
 for species   2 augmentation radius   0.650 (default was   0.520)
       energy cutoff for augmentation   3200.0
 for species   3 augmentation radius   0.886 (default was   0.709)
       energy cutoff for augmentation   3200.0

 real space projection operators:
  total allocation   :        370.97 KBytes
  max/ min on nodes  :         42.47         19.62

 Maximum index for augmentation-charges in exchange          238
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    58325. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2833. kBytes
   fftplans  :       5975. kBytes
   grid      :       9667. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:        168. kBytes
   wavefun   :       9675. kBytes
 
     INWAV:  cpu time    0.1586: real time    0.1595
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =139   NGZ = 19
  (NGX  = 48   NGY  =560   NGZ  = 80)
  gives a total of  29051 points

 initial charge density was supplied:
 number of electron      20.0000001 magnetization 
 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          814 (set IRDMAX)


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


 initial charge from wavefunction
    FEWALD:  cpu time    0.0003: real time    0.0003


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


    POTLOK:  cpu time    0.1850: real time    0.1884
    SETDIJ:  cpu time    0.0024: real time    0.0025
    TRIAL :  cpu time   21.4420: real time   21.5979
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0728: real time    0.0730
    --------------------------------------------
      LOOP:  cpu time   21.7062: real time   21.8660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4751748E+02  (-0.4887753E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160076 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89788808
  -exchange      EXHF   =        46.12168170
  -V(xc)+E(xc)   XCENC  =        60.19794970
  PAW double counting   =      1837.90735168    -1842.74148598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29529158
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748064 eV

  energy without entropy =      -47.51748064  energy(sigma->0) =      -47.51748064
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1842: real time    0.1849
    SETDIJ:  cpu time    0.0018: real time    0.0018
    TRIAL :  cpu time   21.5451: real time   21.6924
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0716: real time    0.0720
    --------------------------------------------
      LOOP:  cpu time   21.8034: real time   21.9517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2206571E-07  (-0.5684953E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160084 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89803553
  -exchange      EXHF   =        46.12168816
  -V(xc)+E(xc)   XCENC  =        60.19795816
  PAW double counting   =      1837.90747959    -1842.74161570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29515726
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748066 eV

  energy without entropy =      -47.51748066  energy(sigma->0) =      -47.51748066
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1793: real time    0.1798
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   21.4546: real time   21.6176
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0713: real time    0.0716
    --------------------------------------------
      LOOP:  cpu time   21.7113: real time   21.8752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8817096E-08  (-0.4502343E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160089 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89814757
  -exchange      EXHF   =        46.12169588
  -V(xc)+E(xc)   XCENC  =        60.19795306
  PAW double counting   =      1837.90784017    -1842.74197855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29504556
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748065 eV

  energy without entropy =      -47.51748065  energy(sigma->0) =      -47.51748065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1789: real time    0.1795
    SETDIJ:  cpu time    0.0101: real time    0.0101
    TRIAL :  cpu time   21.3718: real time   21.5491
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0705: real time    0.0706
    --------------------------------------------
      LOOP:  cpu time   21.6318: real time   21.8099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1821832E-06  (-0.3245992E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160094 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89815120
  -exchange      EXHF   =        46.12170004
  -V(xc)+E(xc)   XCENC  =        60.19796236
  PAW double counting   =      1837.90815030    -1842.74229007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29505417
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748084 eV

  energy without entropy =      -47.51748084  energy(sigma->0) =      -47.51748084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1779: real time    0.1785
    SETDIJ:  cpu time    0.0059: real time    0.0059
    TRIAL :  cpu time   21.3924: real time   21.6867
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0717: real time    0.0720
    --------------------------------------------
      LOOP:  cpu time   21.6484: real time   21.9437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9479550E-07  (-0.2794929E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160098 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89821277
  -exchange      EXHF   =        46.12170608
  -V(xc)+E(xc)   XCENC  =        60.19795557
  PAW double counting   =      1837.90855863    -1842.74270003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29499013
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748074 eV

  energy without entropy =      -47.51748074  energy(sigma->0) =      -47.51748074
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1790: real time    0.1795
    SETDIJ:  cpu time    0.0028: real time    0.0028
    TRIAL :  cpu time   21.4234: real time   21.5848
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0700: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   21.6758: real time   21.8379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348371E-07  (-0.2209375E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89826098
  -exchange      EXHF   =        46.12170941
  -V(xc)+E(xc)   XCENC  =        60.19796089
  PAW double counting   =      1837.90880057    -1842.74294302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29494955
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748076 eV

  energy without entropy =      -47.51748076  energy(sigma->0) =      -47.51748076
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1776: real time    0.1783
    SETDIJ:  cpu time    0.0078: real time    0.0078
    TRIAL :  cpu time   21.3501: real time   21.5225
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0687: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   21.6047: real time   21.7781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4757180E-07  (-0.2216433E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160104 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89833120
  -exchange      EXHF   =        46.12171319
  -V(xc)+E(xc)   XCENC  =        60.19796399
  PAW double counting   =      1837.90913620    -1842.74327963
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29488527
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748080 eV

  energy without entropy =      -47.51748080  energy(sigma->0) =      -47.51748080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1771: real time    0.1802
    SETDIJ:  cpu time    0.0040: real time    0.0041
    TRIAL :  cpu time   21.4083: real time   21.6975
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0710: real time    0.0712
    --------------------------------------------
      LOOP:  cpu time   21.6609: real time   21.9535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5435982E-07  (-0.3273271E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160106 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89834838
  -exchange      EXHF   =        46.12171594
  -V(xc)+E(xc)   XCENC  =        60.19795791
  PAW double counting   =      1837.90932927    -1842.74347352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29486388
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748075 eV

  energy without entropy =      -47.51748075  energy(sigma->0) =      -47.51748075
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1783: real time    0.1817
    SETDIJ:  cpu time    0.0042: real time    0.0042
    TRIAL :  cpu time   21.4379: real time   21.5813
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0693: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   21.6903: real time   21.8379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9386576E-07  (-0.4296968E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160108 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89837328
  -exchange      EXHF   =        46.12171749
  -V(xc)+E(xc)   XCENC  =        60.19796796
  PAW double counting   =      1837.90952840    -1842.74367305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29485028
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748084 eV

  energy without entropy =      -47.51748084  energy(sigma->0) =      -47.51748084
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1778: real time    0.1784
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   21.4721: real time   21.6196
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0692: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   21.7247: real time   21.8730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5378251E-07  (-0.4527332E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89836912
  -exchange      EXHF   =        46.12171947
  -V(xc)+E(xc)   XCENC  =        60.19795981
  PAW double counting   =      1837.90959915    -1842.74374444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29484758
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748079 eV

  energy without entropy =      -47.51748079  energy(sigma->0) =      -47.51748079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1776: real time    0.1782
    SETDIJ:  cpu time    0.0051: real time    0.0051
    TRIAL :  cpu time   21.4021: real time   21.5428
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0707: real time    0.0708
    --------------------------------------------
      LOOP:  cpu time   21.6561: real time   21.7975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2516435E-07  (-0.3338537E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89838827
  -exchange      EXHF   =        46.12172064
  -V(xc)+E(xc)   XCENC  =        60.19796804
  PAW double counting   =      1837.90975064    -1842.74389618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29483760
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748081 eV

  energy without entropy =      -47.51748081  energy(sigma->0) =      -47.51748081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1789: real time    0.1794
    SETDIJ:  cpu time    0.0057: real time    0.0058
    TRIAL :  cpu time   21.3163: real time   21.4604
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0690: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   21.5704: real time   21.7154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2154025E-07  (-0.2186439E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160111 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89836718
  -exchange      EXHF   =        46.12172171
  -V(xc)+E(xc)   XCENC  =        60.19796014
  PAW double counting   =      1837.90981015    -1842.74395609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29485144
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748079 eV

  energy without entropy =      -47.51748079  energy(sigma->0) =      -47.51748079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1772: real time    0.1778
    SETDIJ:  cpu time    0.0062: real time    0.0062
    TRIAL :  cpu time   21.4847: real time   21.6254
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0705: real time    0.0708
    --------------------------------------------
      LOOP:  cpu time   21.7392: real time   21.8807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3024252E-07  (-0.1965946E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89838454
  -exchange      EXHF   =        46.12172241
  -V(xc)+E(xc)   XCENC  =        60.19796745
  PAW double counting   =      1837.90984483    -1842.74399091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29484197
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748082 eV

  energy without entropy =      -47.51748082  energy(sigma->0) =      -47.51748082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1783: real time    0.1813
    SETDIJ:  cpu time    0.0012: real time    0.0012
    TRIAL :  cpu time   21.3664: real time   21.5203
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0697: real time    0.0700
    --------------------------------------------
      LOOP:  cpu time   21.6161: real time   21.7733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6115670E-08  (-0.2729139E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89838674
  -exchange      EXHF   =        46.12172331
  -V(xc)+E(xc)   XCENC  =        60.19796142
  PAW double counting   =      1837.90996495    -1842.74411137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29483430
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748082 eV

  energy without entropy =      -47.51748082  energy(sigma->0) =      -47.51748082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1775: real time    0.1780
    SETDIJ:  cpu time    0.0078: real time    0.0078
    TRIAL :  cpu time   21.3101: real time   21.4819
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0688: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   21.5647: real time   21.7373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1771468E-08  (-0.3627283E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160113 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89840782
  -exchange      EXHF   =        46.12172399
  -V(xc)+E(xc)   XCENC  =        60.19796419
  PAW double counting   =      1837.90991957    -1842.74406607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29481659
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748082 eV

  energy without entropy =      -47.51748082  energy(sigma->0) =      -47.51748082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.1778: real time    0.1785
    SETDIJ:  cpu time    0.0049: real time    0.0049
    TRIAL :  cpu time   21.3200: real time   21.6087
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0702: real time    0.0706
    --------------------------------------------
      LOOP:  cpu time   21.5734: real time   21.8633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2557272E-07  (-0.4228709E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89845020
  -exchange      EXHF   =        46.12172473
  -V(xc)+E(xc)   XCENC  =        60.19796746
  PAW double counting   =      1837.91006795    -1842.74421475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29477790
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748079 eV

  energy without entropy =      -47.51748079  energy(sigma->0) =      -47.51748079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.1783: real time    0.1788
    SETDIJ:  cpu time    0.0037: real time    0.0037
    TRIAL :  cpu time   21.3569: real time   21.5130
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0690: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   21.6084: real time   21.7653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1854005E-08  (-0.4147198E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89843537
  -exchange      EXHF   =        46.12172537
  -V(xc)+E(xc)   XCENC  =        60.19796396
  PAW double counting   =      1837.91003505    -1842.74418193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29478979
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748079 eV

  energy without entropy =      -47.51748079  energy(sigma->0) =      -47.51748079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.1777: real time    0.1782
    SETDIJ:  cpu time    0.0072: real time    0.0072
    TRIAL :  cpu time   21.2940: real time   21.4536
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0693: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   21.5487: real time   21.7091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1542935E-07  (-0.3199541E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89843492
  -exchange      EXHF   =        46.12172555
  -V(xc)+E(xc)   XCENC  =        60.19796583
  PAW double counting   =      1837.91012563    -1842.74427264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29479217
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748081 eV

  energy without entropy =      -47.51748081  energy(sigma->0) =      -47.51748081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.1774: real time    0.1779
    SETDIJ:  cpu time    0.0055: real time    0.0055
    TRIAL :  cpu time   21.3482: real time   21.6295
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0701: real time    0.0704
    --------------------------------------------
      LOOP:  cpu time   21.6018: real time   21.8839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5456968E-11  (-0.2556354E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89842017
  -exchange      EXHF   =        46.12172582
  -V(xc)+E(xc)   XCENC  =        60.19796567
  PAW double counting   =      1837.91010104    -1842.74424814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29480693
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748081 eV

  energy without entropy =      -47.51748081  energy(sigma->0) =      -47.51748081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.1775: real time    0.1793
    SETDIJ:  cpu time    0.0113: real time    0.0113
    TRIAL :  cpu time   21.3927: real time   21.5308
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0694: real time    0.0696
    --------------------------------------------
      LOOP:  cpu time   21.6514: real time   21.7916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7489461E-08  (-0.2466611E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160115 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89842605
  -exchange      EXHF   =        46.12172629
  -V(xc)+E(xc)   XCENC  =        60.19796316
  PAW double counting   =      1837.91013699    -1842.74428421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29479890
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748080 eV

  energy without entropy =      -47.51748080  energy(sigma->0) =      -47.51748080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.1769: real time    0.1779
    SETDIJ:  cpu time    0.0068: real time    0.0068
    TRIAL :  cpu time   21.4494: real time   21.5947
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0687: real time    0.0689
    --------------------------------------------
      LOOP:  cpu time   21.7023: real time   21.8489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2861475E-07  (-0.3084375E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89844704
  -exchange      EXHF   =        46.12172656
  -V(xc)+E(xc)   XCENC  =        60.19796879
  PAW double counting   =      1837.91016312    -1842.74431042
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29478375
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748083 eV

  energy without entropy =      -47.51748083  energy(sigma->0) =      -47.51748083
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.1775: real time    0.1781
    SETDIJ:  cpu time    0.0055: real time    0.0056
    TRIAL :  cpu time   21.3773: real time   21.5190
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0709: real time    0.0711
    --------------------------------------------
      LOOP:  cpu time   21.6318: real time   21.7743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3849209E-07  (-0.3253418E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89843555
  -exchange      EXHF   =        46.12172706
  -V(xc)+E(xc)   XCENC  =        60.19796353
  PAW double counting   =      1837.91018300    -1842.74433040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29479034
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748079 eV

  energy without entropy =      -47.51748079  energy(sigma->0) =      -47.51748079
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.1785: real time    0.1790
    SETDIJ:  cpu time    0.0056: real time    0.0057
    TRIAL :  cpu time   21.3065: real time   21.4484
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0688: real time    0.0692
    --------------------------------------------
      LOOP:  cpu time   21.5600: real time   21.7028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2074626E-07  (-0.3376635E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160116 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89843047
  -exchange      EXHF   =        46.12172708
  -V(xc)+E(xc)   XCENC  =        60.19796544
  PAW double counting   =      1837.91020826    -1842.74435573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29479731
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748081 eV

  energy without entropy =      -47.51748081  energy(sigma->0) =      -47.51748081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.1775: real time    0.1782
    SETDIJ:  cpu time    0.0061: real time    0.0061
    TRIAL :  cpu time   21.4480: real time   21.5919
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0698: real time    0.0702
    --------------------------------------------
      LOOP:  cpu time   21.7019: real time   21.8470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123522E-07  (-0.2592994E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89846246
  -exchange      EXHF   =        46.12172775
  -V(xc)+E(xc)   XCENC  =        60.19796935
  PAW double counting   =      1837.91021972    -1842.74436729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29476980
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748082 eV

  energy without entropy =      -47.51748082  energy(sigma->0) =      -47.51748082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.1782: real time    0.1787
    SETDIJ:  cpu time    0.0045: real time    0.0045
    TRIAL :  cpu time   21.3543: real time   21.5112
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0703: real time    0.0705
    --------------------------------------------
      LOOP:  cpu time   21.6079: real time   21.7656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4145113E-07  (-0.1878744E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89840824
  -exchange      EXHF   =        46.12172756
  -V(xc)+E(xc)   XCENC  =        60.19795996
  PAW double counting   =      1837.91024454    -1842.74439220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29481431
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748078 eV

  energy without entropy =      -47.51748078  energy(sigma->0) =      -47.51748078
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.1778: real time    0.1785
    SETDIJ:  cpu time    0.0065: real time    0.0065
    TRIAL :  cpu time   21.2839: real time   21.4558
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0691: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   21.5378: real time   21.7106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6955315E-07  (-0.1094173E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89847730
  -exchange      EXHF   =        46.12172820
  -V(xc)+E(xc)   XCENC  =        60.19797027
  PAW double counting   =      1837.91025529    -1842.74440301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29475622
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748085 eV

  energy without entropy =      -47.51748085  energy(sigma->0) =      -47.51748085
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.1773: real time    0.1779
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   21.3034: real time   21.5906
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0701: real time    0.0703
    --------------------------------------------
      LOOP:  cpu time   21.5567: real time   21.8447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3926880E-07  (-0.1176048E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160117 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89845180
  -exchange      EXHF   =        46.12172841
  -V(xc)+E(xc)   XCENC  =        60.19796578
  PAW double counting   =      1837.91027764    -1842.74442545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29477731
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748081 eV

  energy without entropy =      -47.51748081  energy(sigma->0) =      -47.51748081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.1780: real time    0.1811
    SETDIJ:  cpu time    0.0010: real time    0.0010
    TRIAL :  cpu time   21.3424: real time   21.4945
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0690: real time    0.0691
    --------------------------------------------
      LOOP:  cpu time   21.5909: real time   21.7462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1169838E-07  (-0.2298110E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160118 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89843711
  -exchange      EXHF   =        46.12172853
  -V(xc)+E(xc)   XCENC  =        60.19796447
  PAW double counting   =      1837.91030508    -1842.74445296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29479071
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748080 eV

  energy without entropy =      -47.51748080  energy(sigma->0) =      -47.51748080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.1778: real time    0.1783
    SETDIJ:  cpu time    0.0072: real time    0.0072
    TRIAL :  cpu time   21.2720: real time   21.4312
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0692: real time    0.0693
    --------------------------------------------
      LOOP:  cpu time   21.5267: real time   21.6866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1861304E-07  (-0.3871886E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160118 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89846740
  -exchange      EXHF   =        46.12172901
  -V(xc)+E(xc)   XCENC  =        60.19796781
  PAW double counting   =      1837.91030349    -1842.74445142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29476422
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748082 eV

  energy without entropy =      -47.51748082  energy(sigma->0) =      -47.51748082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.1779: real time    0.1784
    SETDIJ:  cpu time    0.0047: real time    0.0047
    TRIAL :  cpu time   21.3151: real time   21.5916
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0700: real time    0.0705
    --------------------------------------------
      LOOP:  cpu time   21.5683: real time   21.8457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1770536E-07  (-0.5396379E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160118 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89844570
  -exchange      EXHF   =        46.12172896
  -V(xc)+E(xc)   XCENC  =        60.19796552
  PAW double counting   =      1837.91033821    -1842.74448621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29478349
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748080 eV

  energy without entropy =      -47.51748080  energy(sigma->0) =      -47.51748080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.1786: real time    0.1790
    SETDIJ:  cpu time    0.0038: real time    0.0038
    TRIAL :  cpu time   21.3707: real time   21.5032
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0691: real time    0.0695
    --------------------------------------------
      LOOP:  cpu time   21.6227: real time   21.7561

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4719368E-08  (-0.4815699E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160118 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89846863
  -exchange      EXHF   =        46.12172945
  -V(xc)+E(xc)   XCENC  =        60.19796608
  PAW double counting   =      1837.91034098    -1842.74448905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29476154
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748080 eV

  energy without entropy =      -47.51748080  energy(sigma->0) =      -47.51748080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.1773: real time    0.1808
    SETDIJ:  cpu time    0.0050: real time    0.0050
    TRIAL :  cpu time   21.4190: real time   21.5572
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0687: real time    0.0690
    --------------------------------------------
      LOOP:  cpu time   21.6705: real time   21.8125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9853693E-08  (-0.3021905E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160118 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89846586
  -exchange      EXHF   =        46.12172951
  -V(xc)+E(xc)   XCENC  =        60.19796685
  PAW double counting   =      1837.91037206    -1842.74452019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29476511
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748081 eV

  energy without entropy =      -47.51748081  energy(sigma->0) =      -47.51748081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.1777: real time    0.1785
    SETDIJ:  cpu time    0.0053: real time    0.0053
    TRIAL :  cpu time   21.3461: real time   21.4804
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0702: real time    0.0704
    --------------------------------------------
      LOOP:  cpu time   21.5999: real time   21.7352

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1579565E-08  (-0.1126553E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160119 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89847436
  -exchange      EXHF   =        46.12172993
  -V(xc)+E(xc)   XCENC  =        60.19796409
  PAW double counting   =      1837.91037927    -1842.74452747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29475419
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748081 eV

  energy without entropy =      -47.51748081  energy(sigma->0) =      -47.51748081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.1781: real time    0.1786
    SETDIJ:  cpu time    0.0058: real time    0.0058
    TRIAL :  cpu time   21.2884: real time   21.4305
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0691: real time    0.0694
    --------------------------------------------
      LOOP:  cpu time   21.5420: real time   21.6848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3444597E-07  (-0.4529331E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160119 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89850753
  -exchange      EXHF   =        46.12173025
  -V(xc)+E(xc)   XCENC  =        60.19796823
  PAW double counting   =      1837.91039953    -1842.74454780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29472544
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748085 eV

  energy without entropy =      -47.51748085  energy(sigma->0) =      -47.51748085
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.1777: real time    0.1781
    SETDIJ:  cpu time    0.0054: real time    0.0054
    TRIAL :  cpu time   21.4399: real time   21.5763
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0687: real time    0.0715
    --------------------------------------------
      LOOP:  cpu time   21.6923: real time   21.8319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1531907E-07  (-0.2085775E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160119 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89850611
  -exchange      EXHF   =        46.12173053
  -V(xc)+E(xc)   XCENC  =        60.19796734
  PAW double counting   =      1837.91042594    -1842.74457429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29472615
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748083 eV

  energy without entropy =      -47.51748083  energy(sigma->0) =      -47.51748083
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.1781: real time    0.1789
    SETDIJ:  cpu time    0.0032: real time    0.0032
    TRIAL :  cpu time   21.3397: real time   21.4873
    CORREC:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.0702: real time    0.0704
    --------------------------------------------
      LOOP:  cpu time   21.5919: real time   21.7405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1123999E-07  (-0.1999314E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160119 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89849403
  -exchange      EXHF   =        46.12173063
  -V(xc)+E(xc)   XCENC  =        60.19796742
  PAW double counting   =      1837.91044170    -1842.74459012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29473833
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748082 eV

  energy without entropy =      -47.51748082  energy(sigma->0) =      -47.51748082
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.1780: real time    0.1784
    SETDIJ:  cpu time    0.0059: real time    0.0059
    TRIAL :  cpu time   21.2700: real time   21.4345
    CORREC:  cpu time    0.0001: real time    0.0001
    EDDIAG:  cpu time   21.2618: real time   21.5410
    CHARGE:  cpu time    0.0682: real time    0.0711
    --------------------------------------------
      LOOP:  cpu time   42.7845: real time   43.2316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7753897E-08  (-0.1806538E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7160119 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.27249694
  Ewald energy   TEWEN  =      7437.39377517
  -Hartree energ DENC   =     -8147.89847392
  -exchange      EXHF   =        46.12173065
  -V(xc)+E(xc)   XCENC  =        60.19796731
  PAW double counting   =      1837.91044225    -1842.74459068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -287.29475833
  atomic energy  EATOM  =       842.52392981
  ---------------------------------------------------
  free energy    TOTEN  =       -47.51748081 eV

  energy without entropy =      -47.51748081  energy(sigma->0) =      -47.51748081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7102


 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 -56.7625       2 -56.7625       3 -37.8847       4 -37.8847       5 -68.5533
       6 -68.5533
 
 
 
 E-fermi :  -4.7787     XC(G=0):  -1.4540     alpha+bet : -1.5125


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.5477      2.00000
      2     -22.9826      2.00000
      3     -19.9151      2.00000
      4     -15.2927      2.00000
      5     -12.8504      2.00000
      6     -11.2807      2.00000
      7      -9.9976      2.00000
      8      -7.8807      2.00000
      9      -5.7188      2.00000
     10      -4.8987      2.00000
     11       0.7332      0.00000
     12       0.8771      0.00000
     13       1.3019      0.00000
     14       1.5405      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -28.2233      2.00000
      2     -22.7295      2.00000
      3     -19.6766      2.00000
      4     -14.9669      2.00000
      5     -12.7248      2.00000
      6     -12.6726      2.00000
      7     -10.2008      2.00000
      8      -9.1413      2.00000
      9      -5.7692      2.00000
     10      -4.8375      2.00000
     11       1.1076      0.00000
     12       1.1921      0.00000
     13       1.7117      0.00000
     14       1.9533      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -27.2608      2.00000
      2     -22.0837      2.00000
      3     -19.1324      2.00000
      4     -15.2859      2.00000
      5     -14.0036      2.00000
      6     -12.7725      2.00000
      7     -11.4047      2.00000
      8     -10.7811      2.00000
      9      -5.9890      2.00000
     10      -4.9586      2.00000
     11       1.9264      0.00000
     12       2.1956      0.00000
     13       2.7330      0.00000
     14       2.9579      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7044      2.00000
      2     -21.9764      2.00000
      3     -18.8188      2.00000
      4     -16.0279      2.00000
      5     -15.0645      2.00000
      6     -12.8838      2.00000
      7     -12.6090      2.00000
      8     -10.7924      2.00000
      9      -6.4343      2.00000
     10      -5.5731      2.00000
     11       2.3234      0.00000
     12       3.9062      0.00000
     13       3.9813      0.00000
     14       5.0372      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7049      2.00000
      2     -23.7049      2.00000
      3     -17.4090      2.00000
      4     -17.4090      2.00000
      5     -14.6853      2.00000
      6     -14.6853      2.00000
      7     -11.2236      2.00000
      8     -11.2236      2.00000
      9      -6.3802      2.00000
     10      -6.3802      2.00000
     11       3.7633      0.00000
     12       3.7634      0.00000
     13       5.9159      0.00000
     14       5.9163      0.00000

 k-point     6 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -28.0983      2.00000
      2     -24.7170      2.00000
      3     -18.0050      2.00000
      4     -14.3955      2.00000
      5     -13.8504      2.00000
      6     -10.9017      2.00000
      7      -9.9711      2.00000
      8      -8.5545      2.00000
      9      -6.3778      2.00000
     10      -5.4672      2.00000
     11       1.1917      0.00000
     12       1.3864      0.00000
     13       1.8813      0.00000
     14       2.1094      0.00000

 k-point     7 :       0.1250    0.0000    0.2500
  band No.  band energies     occupation 
      1     -27.7766      2.00000
      2     -24.4275      2.00000
      3     -17.8364      2.00000
      4     -14.1182      2.00000
      5     -13.7087      2.00000
      6     -12.2792      2.00000
      7     -10.3134      2.00000
      8      -9.6464      2.00000
      9      -6.2296      2.00000
     10      -5.4032      2.00000
     11       1.5783      0.00000
     12       1.6947      0.00000
     13       2.2929      0.00000
     14       2.5255      0.00000

 k-point     8 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1     -26.8241      2.00000
      2     -23.6096      2.00000
      3     -17.7756      2.00000
      4     -14.6452      2.00000
      5     -14.1110      2.00000
      6     -13.1240      2.00000
      7     -11.8831      2.00000
      8     -10.3456      2.00000
      9      -6.1242      2.00000
     10      -5.4974      2.00000
     11       2.2450      0.00000
     12       2.6879      0.00000
     13       3.4873      0.00000
     14       3.6696      0.00000

 k-point     9 :       0.3750    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.2978      2.00000
      2     -22.6648      2.00000
      3     -19.0777      2.00000
      4     -16.4886      2.00000
      5     -14.6475      2.00000
      6     -12.1950      2.00000
      7     -11.9272      2.00000
      8     -10.7902      2.00000
      9      -6.4411      2.00000
     10      -6.0552      2.00000
     11       2.6742      0.00000
     12       4.3318      0.00000
     13       4.6375      0.00000
     14       5.6347      0.00000

 k-point    10 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.4424      2.00000
      2     -23.4424      2.00000
      3     -18.7407      2.00000
      4     -18.7407      2.00000
      5     -13.3826      2.00000
      6     -13.3826      2.00000
      7     -10.9138      2.00000
      8     -10.9138      2.00000
      9      -6.6611      2.00000
     10      -6.6611      2.00000
     11       4.0966      0.00000
     12       4.0967      0.00000
     13       6.0043      0.00000
     14       6.0044      0.00000

 k-point    11 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -26.7766      2.00000
      2     -26.7766      2.00000
      3     -15.7409      2.00000
      4     -15.7409      2.00000
      5     -11.8113      2.00000
      6     -11.8113      2.00000
      7      -9.8624      2.00000
      8      -9.8624      2.00000
      9      -6.5154      2.00000
     10      -6.5154      2.00000
     11       2.6229      0.00000
     12       2.6230      0.00000
     13       3.1919      0.00000
     14       3.1930      0.00000

 k-point    12 :       0.1250    0.0000    0.5000
  band No.  band energies     occupation 
      1     -26.4644      2.00000
      2     -26.4644      2.00000
      3     -15.6065      2.00000
      4     -15.6065      2.00000
      5     -11.9594      2.00000
      6     -11.9594      2.00000
      7     -10.9032      2.00000
      8     -10.9032      2.00000
      9      -6.3963      2.00000
     10      -6.3963      2.00000
     11       2.9782      0.00000
     12       2.9783      0.00000
     13       3.5035      0.00000
     14       3.5048      0.00000

 k-point    13 :       0.2500    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.5494      2.00000
      2     -25.5494      2.00000
      3     -15.9928      2.00000
      4     -15.9928      2.00000
      5     -13.3184      2.00000
      6     -13.3184      2.00000
      7     -10.9986      2.00000
      8     -10.9986      2.00000
      9      -6.3065      2.00000
     10      -6.3065      2.00000
     11       3.5109      0.00000
     12       3.5109      0.00000
     13       4.4193      0.00000
     14       4.4201      0.00000

 k-point    14 :       0.3750    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.1522      2.00000
      2     -24.1522      2.00000
      3     -18.2257      2.00000
      4     -18.2257      2.00000
      5     -12.9781      2.00000
      6     -12.9781      2.00000
      7     -10.7168      2.00000
      8     -10.7168      2.00000
      9      -6.5241      2.00000
     10      -6.5241      2.00000
     11       3.6336      0.00000
     12       3.6336      0.00000
     13       5.4075      0.00000
     14       5.4076      0.00000

 k-point    15 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.0966      2.00000
      2     -23.0966      2.00000
      3     -19.7342      2.00000
      4     -19.7342      2.00000
      5     -12.4807      2.00000
      6     -12.4807      2.00000
      7     -10.6946      2.00000
      8     -10.6946      2.00000
      9      -6.7278      2.00000
     10      -6.7278      2.00000
     11       3.7138      0.00000
     12       3.7138      0.00000
     13       5.7721      0.00000
     14       5.7721      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
 10.082  13.405  -0.006  -0.002   0.000   0.018   0.006  -0.000
 13.405  17.822  -0.008  -0.003   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.365   0.001   0.000   8.564  -0.003  -0.000
 -0.002  -0.003   0.001  -4.369  -0.000  -0.003   8.573   0.000
  0.000   0.000   0.000  -0.000  -4.371  -0.000   0.000   8.576
  0.018   0.023   8.564  -0.003  -0.000 -18.932   0.006   0.000
  0.006   0.007  -0.003   8.573   0.000   0.006 -18.952  -0.000
 -0.000  -0.000  -0.000   0.000   8.576   0.000  -0.000 -18.956
 total augmentation occupancy for first ion, spin component:           1
  7.266  -3.204  -0.131   0.004   0.000  -0.042  -0.005   0.000
 -3.204   1.508   0.173   0.027  -0.000   0.031   0.006  -0.000
 -0.131   0.173   1.633   0.029  -0.000   0.128  -0.004  -0.000
  0.004   0.027   0.029   1.471  -0.000  -0.004   0.136   0.000
  0.000  -0.000  -0.000  -0.000   1.524  -0.000  -0.000   0.142
 -0.042   0.031   0.128  -0.004  -0.000   0.011  -0.001  -0.000
 -0.005   0.006  -0.004   0.136  -0.000  -0.001   0.014   0.000
  0.000  -0.000  -0.000   0.000   0.142  -0.000   0.000   0.015


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


    FORLOC:  cpu time    0.0074: real time    0.0074
    FORHF :  cpu time   19.1376: real time   19.2677
    FORNL :  cpu time    0.0143: real time    0.0144
    STRESS:  cpu time    0.0880: real time    0.0883
    FORCOR:  cpu time    0.1841: real time    0.1847
    OFIELD:  cpu time    0.0005: real time    0.0005

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF b3-lyp    
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    1.9889
 VDW_A1       =    0.3981
 VDW_A2       =    4.4211
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.68298

 E6    (eV) :    -0.3388
 E8    (eV) :    -0.3442
 % E8        : 50.40
    FORVDW:  cpu time    0.0222: real time    0.0225

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.27250     6.27250     6.27250
  Ewald    8089.10178 -8705.39616  8053.68772    -0.00000     0.00000     0.00000
  Hartree  8083.09472 -8009.11579  8073.91952    -0.00000     0.00000     0.00000
  E(xc)     -65.37128   -66.11658   -65.45319    -0.00000     0.00000     0.00000
  Local  -16390.63532 16458.84036-16352.60992     0.00000    -0.00000     0.00000
  n-local   -35.20227   -42.70570   -35.66813    -0.00000    -0.00000     0.17595
  augment     1.12232     2.39662     1.30306    -0.00000    -0.00000     0.00000
  Kinetic   330.80057   374.59770   337.68414     0.00000    -0.00000    -1.47708
  Fock      -18.49657   -18.73512   -18.44499    -0.00000    -0.00000     0.00786
  vdW        -0.68628    -0.11236    -0.69128     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.00018    -0.07453    -0.00057     0.00000     0.00000     0.00000
  in kB       0.00101    -0.42057    -0.00320     0.00000     0.00000     0.00000
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      283.92
      direct lattice vectors                 reciprocal lattice vectors
     2.366651266  0.000000000  0.000000000     0.422537961  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  3.998886619     0.000000000  0.000000000  0.250069606

  length of vectors
     2.366651266 30.000000000  3.998886619     0.422537961  0.033333333  0.250069606


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.270E-07 -.216E+03 -.686E+01   -.687E-07 0.221E+03 0.857E+01   0.751E-17 -.532E+01 -.164E+01
   0.164E-07 0.216E+03 -.686E+01   0.687E-07 -.221E+03 0.857E+01   -.846E-17 0.532E+01 -.164E+01
   0.149E-08 -.173E+03 -.101E+02   -.152E-08 0.179E+03 0.114E+02   -.882E-20 -.563E+01 -.128E+01
   0.160E-07 0.173E+03 -.101E+02   0.152E-08 -.179E+03 0.114E+02   -.915E-20 0.563E+01 -.128E+01
   0.768E-08 -.208E+03 0.124E+02   -.726E-07 0.232E+03 -.200E+02   0.214E-17 -.218E+02 0.699E+01
   0.106E-06 0.208E+03 0.124E+02   0.726E-07 -.232E+03 -.200E+02   -.251E-17 0.218E+02 0.699E+01
 -----------------------------------------------------------------------------------------------
   0.174E-06 -.165E-04 -.903E+01   0.437E-14 -.284E-13 0.355E-14   -.134E-17 -.355E-14 0.814E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38701      2.33789        -0.000000      0.000475     -0.000401
      1.18333     29.61299      0.33845        -0.000000     -0.000475     -0.000401
      0.00000      1.46158      2.57807        -0.000000      0.000153     -0.000063
      1.18333     28.53842      0.57862        -0.000000     -0.000153     -0.000063
      0.00000      0.26100      0.87003         0.000000     -0.000502      0.000464
      1.18333     29.73900      2.86947        -0.000000      0.000502      0.000464
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000016     -0.000194


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -48.20046402 eV

  energy  without entropy=      -48.20046402  energy(sigma->0) =      -48.20046402
  enthalpy is  TOTEN    =       -48.20028681 eV   P V=        0.00017721



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


    POTLOK:  cpu time    0.1854: real time    0.1859


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


     LOOP+:  cpu time  841.1267: real time  847.9926
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    59378. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2833. kBytes
   fftplans  :       5975. kBytes
   grid      :       9667. kBytes
   one-center:          3. kBytes
   HF        :          4. kBytes
   nonlr-proj:       1221. kBytes
   wavefun   :       9675. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      843.505
                            User time (sec):      830.962
                          System time (sec):       12.544
                         Elapsed time (sec):      850.548
  
                   Maximum memory used (kb):      119892.
                   Average memory used (kb):           0.
  
                          Minor page faults:       124769
                          Major page faults:            0
                 Voluntary context switches:          770
