 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2024.04.23  07:50:49
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   2 cores,    8 groups


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


 INCAR:
   NPAR = 8
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = 1
   ISIF = 3
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   EDIFFG = -1.0e-03
   SIGMA = 0.01
   PREC = Accurate
   ISMEAR = 0
   NSW = 200
   ALGO = Normal
   ISTART = 1
   ICHARG = 1
   NELM = 200
   AMIN = 0.01
   TIME = 0.4
   NSIM = 4
   NELMIN = 5
   POTIM = 0.15

 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 = 2 up to number-of-cores-per-socket                            |
|     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! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (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=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR: c1 h1 n1
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.015-   3 1.09   5 1.16
   2  0.500  0.500  0.515-   4 1.09   6 1.16
   3  0.000  0.000  0.272-   1 1.09
   4  0.500  0.500  0.772-   2 1.09
   5  0.000  0.000  0.741-   1 1.16
   6  0.500  0.500  0.241-   2 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186602307
 B/A-ratio  =     1.0566575954
 C/A-ratio  =     1.1835350558
  
  Lattice vectors:
  
 A1 = (  -4.0186602307,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2463478561)
 A3 = (   0.0000000000,   4.7562252604,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered orthorhombic cell.
 ALAT       =     4.0186602307
 B/A-ratio  =     1.0566575954
 C/A-ratio  =     1.1835350558
  
  Lattice vectors:
  
 A1 = (   2.0093301153,   2.3781126302,   2.1231739280)
 A2 = (  -2.0093301153,   2.3781126302,  -2.1231739280)
 A3 = (  -2.0093301153,  -2.3781126302,   2.1231739280)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_2v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a body centered orthorhombic cell.
 ALAT       =     4.0186602307
 B/A-ratio  =     1.0566575954
 C/A-ratio  =     1.1835350558
  
  Lattice vectors:
  
 A1 = (   2.0093301153,   2.3781126302,   2.1231739280)
 A2 = (  -2.0093301153,   2.3781126302,  -2.1231739280)
 A3 = (  -2.0093301153,  -2.3781126302,   2.1231739280)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  4 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_2v.


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


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

                                     Primitive cell                                     

  volume of cell :      40.5816

  direct lattice vectors                    reciprocal lattice vectors
     2.009330115  2.378112630  2.123173928    -0.000000000  0.210250765  0.235496486
    -2.009330115  2.378112630 -2.123173928    -0.248839151  0.210250765 -0.000000000
    -2.009330115 -2.378112630  2.123173928    -0.248839151  0.000000000  0.235496486

  length of vectors
     3.768380915  3.768380915  3.768380915     0.315696024  0.325770329  0.342606944

  position of ions in fractional coordinates (direct lattice)
     0.014533118  1.000000000  0.014533118
     0.271792191  1.000000000  0.271792191
     0.741374644  1.000000000  0.741374644

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           3
                 3           5

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049767830  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.042050153  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047099297     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.049767830  0.042050153  0.047099297

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     27 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
  0.000000  0.000000  0.200000      2.000000
  0.200000  0.000000  0.200000      4.000000
  0.400000  0.000000  0.200000      4.000000
  0.000000  0.200000  0.200000      4.000000
  0.200000  0.200000  0.200000      8.000000
  0.400000  0.200000  0.200000      8.000000
  0.000000  0.400000  0.200000      4.000000
  0.200000  0.400000  0.200000      8.000000
  0.400000  0.400000  0.200000      8.000000
  0.000000  0.000000  0.400000      2.000000
  0.200000  0.000000  0.400000      4.000000
  0.400000  0.000000  0.400000      4.000000
  0.000000  0.200000  0.400000      4.000000
  0.200000  0.200000  0.400000      8.000000
  0.400000  0.200000  0.400000      8.000000
  0.000000  0.400000  0.400000      4.000000
  0.200000  0.400000  0.400000      8.000000
  0.400000  0.400000  0.400000      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.042050  0.000000      2.000000
  0.049768  0.042050  0.000000      4.000000
  0.099536  0.042050  0.000000      4.000000
  0.000000  0.084100  0.000000      2.000000
  0.049768  0.084100  0.000000      4.000000
  0.099536  0.084100  0.000000      4.000000
  0.000000  0.000000  0.047099      2.000000
  0.049768  0.000000  0.047099      4.000000
  0.099536  0.000000  0.047099      4.000000
  0.000000  0.042050  0.047099      4.000000
  0.049768  0.042050  0.047099      8.000000
  0.099536  0.042050  0.047099      8.000000
  0.000000  0.084100  0.047099      4.000000
  0.049768  0.084100  0.047099      8.000000
  0.099536  0.084100  0.047099      8.000000
  0.000000  0.000000  0.094199      2.000000
  0.049768  0.000000  0.094199      4.000000
  0.099536  0.000000  0.094199      4.000000
  0.000000  0.042050  0.094199      4.000000
  0.049768  0.042050  0.094199      8.000000
  0.099536  0.042050  0.094199      8.000000
  0.000000  0.084100  0.094199      4.000000
  0.049768  0.084100  0.094199      8.000000
  0.099536  0.084100  0.094199      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     27   k-points in BZ     NKDIM =     27   number of bands    NBANDS=     16
   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 =  80640
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12424
   dimension x,y,z NGX =    40 NGY =   48 NGZ =   42
   dimension x,y,z NGXF=    80 NGYF=   96 NGZF=   84
   support grid    NGXF=    80 NGYF=   96 NGZF=   84
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.78, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.09, 33.56, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =  c1 h1 n1                                

 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
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 11.63 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  5; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.1E-02   stopping-criterion for IOM
   NSW    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    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 =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.1500    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.42E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      13.53        91.29
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.026357  1.939533 14.332493  1.053408
  Thomas-Fermi vector in A             =   2.160245
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      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     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      900.00
  volume of cell :       81.16
      direct lattice vectors                 reciprocal lattice vectors
     4.018660231  0.000000000  0.000000000     0.248839151  0.000000000  0.000000000
     0.000000000  4.756225260  0.000000000     0.000000000  0.210250765  0.000000000
     0.000000000  0.000000000  4.246347856     0.000000000  0.000000000  0.235496486

  length of vectors
     4.018660231  4.756225260  4.246347856     0.248839151  0.210250765  0.235496486


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :       81.16
      direct lattice vectors                 reciprocal lattice vectors
     4.018627414  0.000000000  0.000000000     0.248841183  0.000000000  0.000000000
     0.000000000  4.755893149  0.000000000     0.000000000  0.210265447  0.000000000
     0.000000000  0.000000000  4.246416340     0.000000000  0.000000000  0.235492688

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.008
   0.04976783  0.00000000  0.00000000       0.016
   0.09953566  0.00000000  0.00000000       0.016
   0.00000000  0.04205015  0.00000000       0.016
   0.04976783  0.04205015  0.00000000       0.032
   0.09953566  0.04205015  0.00000000       0.032
   0.00000000  0.08410031  0.00000000       0.016
   0.04976783  0.08410031  0.00000000       0.032
   0.09953566  0.08410031  0.00000000       0.032
   0.00000000  0.00000000  0.04709930       0.016
   0.04976783  0.00000000  0.04709930       0.032
   0.09953566  0.00000000  0.04709930       0.032
   0.00000000  0.04205015  0.04709930       0.032
   0.04976783  0.04205015  0.04709930       0.064
   0.09953566  0.04205015  0.04709930       0.064
   0.00000000  0.08410031  0.04709930       0.032
   0.04976783  0.08410031  0.04709930       0.064
   0.09953566  0.08410031  0.04709930       0.064
   0.00000000  0.00000000  0.09419859       0.016
   0.04976783  0.00000000  0.09419859       0.032
   0.09953566  0.00000000  0.09419859       0.032
   0.00000000  0.04205015  0.09419859       0.032
   0.04976783  0.04205015  0.09419859       0.064
   0.09953566  0.04205015  0.09419859       0.064
   0.00000000  0.08410031  0.09419859       0.032
   0.04976783  0.08410031  0.09419859       0.064
   0.09953566  0.08410031  0.09419859       0.064
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.008
   0.20000000  0.00000000  0.00000000       0.016
   0.40000000  0.00000000  0.00000000       0.016
   0.00000000  0.20000000  0.00000000       0.016
   0.20000000  0.20000000  0.00000000       0.032
   0.40000000  0.20000000  0.00000000       0.032
   0.00000000  0.40000000  0.00000000       0.016
   0.20000000  0.40000000  0.00000000       0.032
   0.40000000  0.40000000  0.00000000       0.032
   0.00000000  0.00000000  0.20000000       0.016
   0.20000000  0.00000000  0.20000000       0.032
   0.40000000  0.00000000  0.20000000       0.032
   0.00000000  0.20000000  0.20000000       0.032
   0.20000000  0.20000000  0.20000000       0.064
   0.40000000  0.20000000  0.20000000       0.064
   0.00000000  0.40000000  0.20000000       0.032
   0.20000000  0.40000000  0.20000000       0.064
   0.40000000  0.40000000  0.20000000       0.064
   0.00000000  0.00000000  0.40000000       0.016
   0.20000000  0.00000000  0.40000000       0.032
   0.40000000  0.00000000  0.40000000       0.032
   0.00000000  0.20000000  0.40000000       0.032
   0.20000000  0.20000000  0.40000000       0.064
   0.40000000  0.20000000  0.40000000       0.064
   0.00000000  0.40000000  0.40000000       0.032
   0.20000000  0.40000000  0.40000000       0.064
   0.40000000  0.40000000  0.40000000       0.064
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.01453312
   0.50000000  0.50000000  0.51453312
   0.00000000  0.00000000  0.27179219
   0.50000000  0.50000000  0.77179219
   0.00000000  0.00000000  0.74137464
   0.50000000  0.50000000  0.24137464
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.06171267
   2.00933012  2.37811263  2.18488660
   0.00000000  0.00000000  1.15412419
   2.00933012  2.37811263  3.27729812
   0.00000000  0.00000000  3.14813463
   2.00933012  2.37811263  1.02496070
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    5005
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:    5012
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:    5002
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:    4983
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:    4974
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:    4982
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:    4960
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:    4970
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:    4980
 k-point  10 :   0.0000 0.0000 0.2000  plane waves:    4987
 k-point  11 :   0.2000 0.0000 0.2000  plane waves:    4976
 k-point  12 :   0.4000 0.0000 0.2000  plane waves:    4997
 k-point  13 :   0.0000 0.2000 0.2000  plane waves:    4974
 k-point  14 :   0.2000 0.2000 0.2000  plane waves:    4980
 k-point  15 :   0.4000 0.2000 0.2000  plane waves:    4982
 k-point  16 :   0.0000 0.4000 0.2000  plane waves:    4972
 k-point  17 :   0.2000 0.4000 0.2000  plane waves:    4967
 k-point  18 :   0.4000 0.4000 0.2000  plane waves:    4976
 k-point  19 :   0.0000 0.0000 0.4000  plane waves:    4954
 k-point  20 :   0.2000 0.0000 0.4000  plane waves:    4954
 k-point  21 :   0.4000 0.0000 0.4000  plane waves:    4976
 k-point  22 :   0.0000 0.2000 0.4000  plane waves:    4971
 k-point  23 :   0.2000 0.2000 0.4000  plane waves:    4970
 k-point  24 :   0.4000 0.2000 0.4000  plane waves:    4978
 k-point  25 :   0.0000 0.4000 0.4000  plane waves:    4980
 k-point  26 :   0.2000 0.4000 0.4000  plane waves:    4965
 k-point  27 :   0.4000 0.4000 0.4000  plane waves:    4972

 maximum and minimum number of plane-waves per node :      2513     2450

 maximum number of plane-waves:      5012
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=   10
   IXMIN=  -10   IYMIN=  -12   IZMIN=  -10


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


 total amount of memory used by VASP MPI-rank0    52355. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      13305. kBytes
   fftplans  :       2589. kBytes
   grid      :       4254. kBytes
   one-center:          9. kBytes
   wavefun   :       2198. kBytes
 
     INWAV:  cpu time      0.1164: real time      0.4380
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ = 21
  (NGX  = 80   NGY  = 96   NGZ  = 84)
  gives a total of   9177 points

 initial charge density was supplied:
 number of electron      20.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          854 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.409
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0016: real time      0.0016


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




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


    POTLOK:  cpu time      0.0208: real time      0.0677
    SETDIJ:  cpu time      0.0012: real time      0.0014
     EDDAV:  cpu time      0.1691: real time      0.1744
       DOS:  cpu time      0.0017: real time      0.0018
    CHARGE:  cpu time      0.0244: real time      0.0250
    MIXING:  cpu time      0.0016: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      0.2189: real time      0.2723

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3933915E+02  (-0.1480424E+02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5798834 magnetization 

 Broyden mixing:
  rms(total) = 0.12719E+00    rms(broyden)= 0.12719E+00
  rms(prec ) = 0.15117E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.61042287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35146350
  PAW double counting   =      1806.61769117    -1810.78831451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -177.52306209
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.33915468 eV

  energy without entropy =      -39.33915468  energy(sigma->0) =      -39.33915468


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




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


    POTLOK:  cpu time      0.0194: real time      0.0197
    SETDIJ:  cpu time      0.0013: real time      0.0014
     EDDAV:  cpu time      0.2047: real time      0.2074
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0226: real time      0.0228
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.2495: real time      0.2529

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.6460578E+00  (-0.6521510E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5961750 magnetization 

 Broyden mixing:
  rms(total) = 0.60105E-01    rms(broyden)= 0.60102E-01
  rms(prec ) = 0.85975E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6840
  0.6840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -334.33402254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.26674237
  PAW double counting   =      1827.52111689    -1831.67409930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -179.37843998
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98521244 eV

  energy without entropy =      -39.98521244  energy(sigma->0) =      -39.98521244


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




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


    POTLOK:  cpu time      0.0189: real time      0.0193
    SETDIJ:  cpu time      0.0011: real time      0.0011
     EDDAV:  cpu time      0.1789: real time      0.1819
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0210: real time      0.0211
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.2211: real time      0.2247

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2227381E-02  (-0.5098901E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5939901 magnetization 

 Broyden mixing:
  rms(total) = 0.42437E-01    rms(broyden)= 0.42436E-01
  rms(prec ) = 0.51896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  0.6789  0.6789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -334.92464654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.30538265
  PAW double counting   =      1821.53260782    -1825.69341357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.82086030
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98743982 eV

  energy without entropy =      -39.98743982  energy(sigma->0) =      -39.98743982


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




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


    POTLOK:  cpu time      0.0189: real time      0.0193
    SETDIJ:  cpu time      0.0011: real time      0.0011
     EDDAV:  cpu time      0.1935: real time      0.1964
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0210
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.2356: real time      0.2391

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.3082693E-03  (-0.1407984E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5938626 magnetization 

 Broyden mixing:
  rms(total) = 0.32354E-01    rms(broyden)= 0.32354E-01
  rms(prec ) = 0.39268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  0.6109  0.9080  0.9080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.12105756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.31854644
  PAW double counting   =      1817.92534831    -1822.08874733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.63471152
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98713155 eV

  energy without entropy =      -39.98713155  energy(sigma->0) =      -39.98713155


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




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


    POTLOK:  cpu time      0.0188: real time      0.0192
    SETDIJ:  cpu time      0.0010: real time      0.0011
     EDDAV:  cpu time      0.1902: real time      0.1928
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0210: real time      0.0212
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.2323: real time      0.2356

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.2852601E-03  (-0.3053740E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5933956 magnetization 

 Broyden mixing:
  rms(total) = 0.22076E-01    rms(broyden)= 0.22076E-01
  rms(prec ) = 0.26271E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8366
  1.0533  1.0533  0.6199  0.6199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.31828390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.33178997
  PAW double counting   =      1813.89631963    -1818.06283202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.44733008
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98684629 eV

  energy without entropy =      -39.98684629  energy(sigma->0) =      -39.98684629


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




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


    POTLOK:  cpu time      0.0186: real time      0.0189
    SETDIJ:  cpu time      0.0012: real time      0.0012
     EDDAV:  cpu time      0.1943: real time      0.1968
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0208: real time      0.0210
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      0.2364: real time      0.2393

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.4370310E-04  (-0.1888699E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5932407 magnetization 

 Broyden mixing:
  rms(total) = 0.19184E-01    rms(broyden)= 0.19184E-01
  rms(prec ) = 0.22755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8893
  1.2410  1.2410  0.6857  0.6857  0.5932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.35547108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.33432697
  PAW double counting   =      1812.94314151    -1817.11014201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.41214811
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98680259 eV

  energy without entropy =      -39.98680259  energy(sigma->0) =      -39.98680259


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




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


    POTLOK:  cpu time      0.0184: real time      0.0187
    SETDIJ:  cpu time      0.0012: real time      0.0013
     EDDAV:  cpu time      0.1916: real time      0.1938
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0225: real time      0.0227
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      0.2353: real time      0.2381

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.4630933E-04  (-0.1810002E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5931050 magnetization 

 Broyden mixing:
  rms(total) = 0.15391E-01    rms(broyden)= 0.15391E-01
  rms(prec ) = 0.18310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9822
  1.5406  1.5406  0.7877  0.7877  0.6183  0.6183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.40426967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.33767099
  PAW double counting   =      1811.66043117    -1815.82809308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.36598581
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98675628 eV

  energy without entropy =      -39.98675628  energy(sigma->0) =      -39.98675628


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




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


    POTLOK:  cpu time      0.0193: real time      0.0196
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1990: real time      0.2014
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0220: real time      0.0222
    MIXING:  cpu time      0.0032: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      0.2445: real time      0.2473

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.4955209E-04  (-0.3845586E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5929038 magnetization 

 Broyden mixing:
  rms(total) = 0.10228E-01    rms(broyden)= 0.10228E-01
  rms(prec ) = 0.12158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0029
  1.6859  1.6859  0.8617  0.8617  0.6138  0.6556  0.6556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.47537073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.34247132
  PAW double counting   =      1809.90222468    -1814.07089192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.29863021
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98670673 eV

  energy without entropy =      -39.98670673  energy(sigma->0) =      -39.98670673


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




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


    POTLOK:  cpu time      0.0248: real time      0.0251
    SETDIJ:  cpu time      0.0009: real time      0.0009
     EDDAV:  cpu time      0.2106: real time      0.2130
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0229: real time      0.0231
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      0.2610: real time      0.2639

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.1884653E-04  (-0.1281085E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5927862 magnetization 

 Broyden mixing:
  rms(total) = 0.72067E-02    rms(broyden)= 0.72067E-02
  rms(prec ) = 0.85733E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0940
  2.0414  2.0414  1.0111  1.0111  0.7085  0.7085  0.6148  0.6148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.51476381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.34508148
  PAW double counting   =      1808.92899325    -1813.09822662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.26126231
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668788 eV

  energy without entropy =      -39.98668788  energy(sigma->0) =      -39.98668788


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




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


    POTLOK:  cpu time      0.0199: real time      0.0201
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1884: real time      0.1907
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0210
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      0.2312: real time      0.2339

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.1700923E-04  (-0.3311441E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925975 magnetization 

 Broyden mixing:
  rms(total) = 0.23224E-02    rms(broyden)= 0.23224E-02
  rms(prec ) = 0.27523E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0752
  2.2125  2.2125  1.0685  1.0685  0.7268  0.7268  0.6014  0.6014  0.4584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.58072071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.34947019
  PAW double counting   =      1807.33428911    -1811.50447600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.19872358
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98667087 eV

  energy without entropy =      -39.98667087  energy(sigma->0) =      -39.98667087


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




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


    POTLOK:  cpu time      0.0183: real time      0.0187
    SETDIJ:  cpu time      0.0012: real time      0.0013
     EDDAV:  cpu time      0.1960: real time      0.1987
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0211: real time      0.0213
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      0.2389: real time      0.2421

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1602304E-05  (-0.4730486E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925287 magnetization 

 Broyden mixing:
  rms(total) = 0.53404E-03    rms(broyden)= 0.53404E-03
  rms(prec ) = 0.64329E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2515
  2.7667  2.7667  1.3025  1.3025  0.8701  0.8701  0.6935  0.6935  0.6248  0.6248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.60316409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35096023
  PAW double counting   =      1806.77166892    -1810.94218264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17744182
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98666927 eV

  energy without entropy =      -39.98666927  energy(sigma->0) =      -39.98666927


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




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


    POTLOK:  cpu time      0.0184: real time      0.0187
    SETDIJ:  cpu time      0.0024: real time      0.0025
     EDDAV:  cpu time      0.1200: real time      0.1217
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1410: real time      0.1430

 eigenvalue-minimisations  :   576
 total energy-change (2. order) : 0.6937546E-07  (-0.1363402E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925287 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94197919
  Ewald energy   TEWEN  =      -463.70852043
  -Hartree energ DENC   =      -335.60758757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35125832
  PAW double counting   =      1806.67526780    -1810.84584818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17324969
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98666920 eV

  energy without entropy =      -39.98666920  energy(sigma->0) =      -39.98666920


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




 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 -56.1897       2 -56.1897       3 -39.8609       4 -39.8609       5 -69.7800
       6 -69.7800
 
 
 
 E-fermi :  -4.2016     XC(G=0):  -7.3603     alpha+bet : -5.2911

 Fermi energy:        -4.2016060122

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0959      2.00000
      2     -18.8354      2.00000
      3     -10.1033      2.00000
      4     -10.0481      2.00000
      5      -6.1410      2.00000
      6      -5.8883      2.00000
      7      -5.5873      2.00000
      8      -5.1601      2.00000
      9      -4.3692      2.00000
     10      -4.2983      2.00000
     11       3.0030      0.00000
     12       3.5048      0.00000
     13       4.5590      0.00000
     14       4.6868      0.00000
     15       5.5073      0.00000
     16       6.7552      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0624      2.00000
      2     -18.8511      2.00000
      3     -10.0878      2.00000
      4     -10.0371      2.00000
      5      -6.1456      2.00000
      6      -5.9413      2.00000
      7      -5.4631      2.00000
      8      -5.1846      2.00000
      9      -4.5336      2.00000
     10      -4.4169      2.00000
     11       3.1507      0.00000
     12       3.4003      0.00000
     13       4.2247      0.00000
     14       4.5117      0.00000
     15       5.8585      0.00000
     16       6.9000      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9828      2.00000
      2     -18.9018      2.00000
      3     -10.0527      2.00000
      4     -10.0295      2.00000
      5      -6.1452      2.00000
      6      -6.0642      2.00000
      7      -5.1369      2.00000
      8      -5.1127      2.00000
      9      -4.8600      2.00000
     10      -4.7352      2.00000
     11       3.3649      0.00000
     12       3.5494      0.00000
     13       3.6689      0.00000
     14       4.0685      0.00000
     15       6.4149      0.00000
     16       6.7312      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0698      2.00000
      2     -18.8590      2.00000
      3     -10.1039      2.00000
      4     -10.0584      2.00000
      5      -6.2140      2.00000
      6      -5.9587      2.00000
      7      -5.3837      2.00000
      8      -5.0883      2.00000
      9      -4.4486      2.00000
     10      -4.3928      2.00000
     11       3.1117      0.00000
     12       3.5939      0.00000
     13       4.4450      0.00000
     14       4.4483      0.00000
     15       5.6797      0.00000
     16       6.6672      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0409      2.00000
      2     -18.8698      2.00000
      3     -10.0838      2.00000
      4     -10.0412      2.00000
      5      -6.1537      2.00000
      6      -5.9922      2.00000
      7      -5.5530      2.00000
      8      -4.9273      2.00000
      9      -4.7839      2.00000
     10      -4.3214      2.00000
     11       3.0250      0.00000
     12       3.6911      0.00000
     13       3.8765      0.00000
     14       4.5990      0.00000
     15       6.0968      0.00000
     16       7.1160      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -18.9734      2.00000
      2     -18.9078      2.00000
      3     -10.0419      2.00000
      4     -10.0218      2.00000
      5      -6.0991      2.00000
      6      -6.0676      2.00000
      7      -5.5653      2.00000
      8      -5.2361      2.00000
      9      -4.6867      2.00000
     10      -4.4537      2.00000
     11       2.9722      0.00000
     12       3.2647      0.00000
     13       4.0125      0.00000
     14       4.3900      0.00000
     15       6.7719      0.00000
     16       7.1161      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -19.0027      2.00000
      2     -18.9221      2.00000
      3     -10.0991      2.00000
      4     -10.0813      2.00000
      5      -6.2301      2.00000
      6      -6.1139      2.00000
      7      -5.0094      2.00000
      8      -4.8968      2.00000
      9      -4.6525      2.00000
     10      -4.6502      2.00000
     11       3.4374      0.00000
     12       3.8375      0.00000
     13       3.9350      0.00000
     14       4.1615      0.00000
     15       6.0589      0.00000
     16       6.4200      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9858      2.00000
      2     -18.9204      2.00000
      3     -10.0714      2.00000
      4     -10.0542      2.00000
      5      -6.1642      2.00000
      6      -6.0994      2.00000
      7      -5.4400      2.00000
      8      -5.1399      2.00000
      9      -4.5913      2.00000
     10      -4.3706      2.00000
     11       3.0714      0.00000
     12       3.3891      0.00000
     13       4.1194      0.00000
     14       4.4700      0.00000
     15       6.6080      0.00000
     16       7.0251      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9504      2.00000
      2     -18.9253      2.00000
      3     -10.0209      2.00000
      4     -10.0123      2.00000
      5      -6.0562      2.00000
      6      -6.0126      2.00000
      7      -5.8045      2.00000
      8      -5.6162      2.00000
      9      -4.3948      2.00000
     10      -4.3134      2.00000
     11       2.7467      0.00000
     12       2.8581      0.00000
     13       4.4396      0.00000
     14       4.5874      0.00000
     15       7.5789      0.00000
     16       8.0545      0.00000

 k-point    10 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0539      2.00000
      2     -18.8415      2.00000
      3     -10.3454      2.00000
      4     -10.3256      2.00000
      5      -5.6661      2.00000
      6      -5.4912      2.00000
      7      -5.4514      2.00000
      8      -5.0595      2.00000
      9      -4.4097      2.00000
     10      -4.3944      2.00000
     11       2.8958      0.00000
     12       3.3554      0.00000
     13       4.1907      0.00000
     14       4.2142      0.00000
     15       5.5761      0.00000
     16       6.3338      0.00000

 k-point    11 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0248      2.00000
      2     -18.8525      2.00000
      3     -10.3330      2.00000
      4     -10.3128      2.00000
      5      -5.6875      2.00000
      6      -5.5439      2.00000
      7      -5.3411      2.00000
      8      -5.0796      2.00000
      9      -4.5457      2.00000
     10      -4.4807      2.00000
     11       2.9811      0.00000
     12       3.1001      0.00000
     13       3.7390      0.00000
     14       4.0469      0.00000
     15       6.0944      0.00000
     16       6.6689      0.00000

 k-point    12 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -18.9570      2.00000
      2     -18.8909      2.00000
      3     -10.3079      2.00000
      4     -10.2975      2.00000
      5      -5.7261      2.00000
      6      -5.6648      2.00000
      7      -5.0579      2.00000
      8      -5.0111      2.00000
      9      -4.8072      2.00000
     10      -4.7259      2.00000
     11       2.8611      0.00000
     12       3.0910      0.00000
     13       3.2436      0.00000
     14       3.6503      0.00000
     15       6.9707      0.00000
     16       7.1621      0.00000

 k-point    13 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0321      2.00000
      2     -18.8601      2.00000
      3     -10.3511      2.00000
      4     -10.3349      2.00000
      5      -5.7785      2.00000
      6      -5.5582      2.00000
      7      -5.2291      2.00000
      8      -4.9979      2.00000
      9      -4.4716      2.00000
     10      -4.4518      2.00000
     11       2.8779      0.00000
     12       3.4102      0.00000
     13       3.8988      0.00000
     14       4.0849      0.00000
     15       5.9005      0.00000
     16       6.5635      0.00000

 k-point    14 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0068      2.00000
      2     -18.8673      2.00000
      3     -10.3327      2.00000
      4     -10.3154      2.00000
      5      -5.7091      2.00000
      6      -5.5948      2.00000
      7      -5.4094      2.00000
      8      -4.8634      2.00000
      9      -4.7378      2.00000
     10      -4.4098      2.00000
     11       2.8875      0.00000
     12       3.2838      0.00000
     13       3.4445      0.00000
     14       4.1028      0.00000
     15       6.3968      0.00000
     16       6.8465      0.00000

 k-point    15 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -18.9490      2.00000
      2     -18.8955      2.00000
      3     -10.2977      2.00000
      4     -10.2882      2.00000
      5      -5.6909      2.00000
      6      -5.6810      2.00000
      7      -5.4043      2.00000
      8      -5.1034      2.00000
      9      -4.6878      2.00000
     10      -4.5206      2.00000
     11       2.7234      0.00000
     12       2.8828      0.00000
     13       3.4999      0.00000
     14       3.8659      0.00000
     15       7.2403      0.00000
     16       7.3461      0.00000

 k-point    16 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9764      2.00000
      2     -18.9106      2.00000
      3     -10.3584      2.00000
      4     -10.3522      2.00000
      5      -5.8061      2.00000
      6      -5.7022      2.00000
      7      -4.9052      2.00000
      8      -4.8357      2.00000
      9      -4.6343      2.00000
     10      -4.6273      2.00000
     11       2.9824      0.00000
     12       3.3542      0.00000
     13       3.5783      0.00000
     14       3.8353      0.00000
     15       6.5502      0.00000
     16       6.8387      0.00000

 k-point    17 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9611      2.00000
      2     -18.9077      2.00000
      3     -10.3296      2.00000
      4     -10.3224      2.00000
      5      -5.7550      2.00000
      6      -5.7007      2.00000
      7      -5.2801      2.00000
      8      -5.0210      2.00000
      9      -4.5987      2.00000
     10      -4.4414      2.00000
     11       2.8691      0.00000
     12       3.0612      0.00000
     13       3.6174      0.00000
     14       3.9487      0.00000
     15       7.0113      0.00000
     16       7.1713      0.00000

 k-point    18 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9298      2.00000
      2     -18.9094      2.00000
      3     -10.2791      2.00000
      4     -10.2748      2.00000
      5      -5.7096      2.00000
      6      -5.6609      2.00000
      7      -5.5682      2.00000
      8      -5.3921      2.00000
      9      -4.4817      2.00000
     10      -4.4297      2.00000
     11       2.6137      0.00000
     12       2.6628      0.00000
     13       3.8735      0.00000
     14       4.0325      0.00000
     15       7.6480      0.00000
     16       7.6834      0.00000

 k-point    19 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9594      2.00000
      2     -18.8771      2.00000
      3     -10.6884      2.00000
      4     -10.6858      2.00000
      5      -5.0989      2.00000
      6      -4.9387      2.00000
      7      -4.8861      2.00000
      8      -4.8131      2.00000
      9      -4.6864      2.00000
     10      -4.5585      2.00000
     11       2.9086      0.00000
     12       3.2399      0.00000
     13       3.3971      0.00000
     14       3.5529      0.00000
     15       5.5412      0.00000
     16       5.6500      0.00000

 k-point    20 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9423      2.00000
      2     -18.8755      2.00000
      3     -10.6757      2.00000
      4     -10.6749      2.00000
      5      -5.0375      2.00000
      6      -5.0333      2.00000
      7      -4.9648      2.00000
      8      -4.7896      2.00000
      9      -4.6956      2.00000
     10      -4.6088      2.00000
     11       2.7883      0.00000
     12       2.8757      0.00000
     13       3.0229      0.00000
     14       3.2722      0.00000
     15       6.1050      0.00000
     16       6.1142      0.00000

 k-point    21 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9065      2.00000
      2     -18.8809      2.00000
      3     -10.6567      2.00000
      4     -10.6562      2.00000
      5      -5.1700      2.00000
      6      -5.1304      2.00000
      7      -4.8838      2.00000
      8      -4.7523      2.00000
      9      -4.7366      2.00000
     10      -4.6761      2.00000
     11       2.2819      0.00000
     12       2.3659      0.00000
     13       2.8686      0.00000
     14       3.0209      0.00000
     15       6.8222      0.00000
     16       6.9026      0.00000

 k-point    22 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9493      2.00000
      2     -18.8827      2.00000
      3     -10.6982      2.00000
      4     -10.6960      2.00000
      5      -5.1682      2.00000
      6      -4.9860      2.00000
      7      -4.8178      2.00000
      8      -4.7826      2.00000
      9      -4.6219      2.00000
     10      -4.5759      2.00000
     11       2.7010      0.00000
     12       3.0728      0.00000
     13       3.2260      0.00000
     14       3.4793      0.00000
     15       5.9667      0.00000
     16       6.0314      0.00000

 k-point    23 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9339      2.00000
      2     -18.8799      2.00000
      3     -10.6779      2.00000
      4     -10.6776      2.00000
      5      -5.1239      2.00000
      6      -5.0256      2.00000
      7      -4.9984      2.00000
      8      -4.7025      2.00000
      9      -4.6900      2.00000
     10      -4.6347      2.00000
     11       2.7510      0.00000
     12       2.8397      0.00000
     13       2.8824      0.00000
     14       3.3017      0.00000
     15       6.3096      0.00000
     16       6.3487      0.00000

 k-point    24 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9025      2.00000
      2     -18.8818      2.00000
      3     -10.6466      2.00000
      4     -10.6458      2.00000
      5      -5.1974      2.00000
      6      -5.1645      2.00000
      7      -4.9567      2.00000
      8      -4.7835      2.00000
      9      -4.7199      2.00000
     10      -4.6958      2.00000
     11       2.4124      0.00000
     12       2.4134      0.00000
     13       2.9093      0.00000
     14       3.1019      0.00000
     15       6.8033      0.00000
     16       6.8808      0.00000

 k-point    25 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9251      2.00000
      2     -18.8996      2.00000
      3     -10.7137      2.00000
      4     -10.7128      2.00000
      5      -5.1921      2.00000
      6      -5.1206      2.00000
      7      -4.7083      2.00000
      8      -4.6643      2.00000
      9      -4.6289      2.00000
     10      -4.5902      2.00000
     11       2.4844      0.00000
     12       2.6193      0.00000
     13       3.2345      0.00000
     14       3.3313      0.00000
     15       6.6163      0.00000
     16       6.6415      0.00000

 k-point    26 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9140      2.00000
      2     -18.8934      2.00000
      3     -10.6818      2.00000
      4     -10.6817      2.00000
      5      -5.1843      2.00000
      6      -5.1345      2.00000
      7      -4.9015      2.00000
      8      -4.7727      2.00000
      9      -4.6281      2.00000
     10      -4.6278      2.00000
     11       2.6554      0.00000
     12       2.6585      0.00000
     13       2.9970      0.00000
     14       3.1859      0.00000
     15       6.6758      0.00000
     16       6.7346      0.00000

 k-point    27 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.8936      2.00000
      2     -18.8857      2.00000
      3     -10.6298      2.00000
      4     -10.6292      2.00000
      5      -5.2655      2.00000
      6      -5.2463      2.00000
      7      -4.9441      2.00000
      8      -4.8485      2.00000
      9      -4.7652      2.00000
     10      -4.7170      2.00000
     11       2.5252      0.00000
     12       2.5706      0.00000
     13       3.0518      0.00000
     14       3.1738      0.00000
     15       6.7827      0.00000
     16       6.8202      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
 10.102  13.432  -0.000  -0.005   0.000   0.000   0.019   0.000
 13.432  17.858  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.229   0.000   0.000   8.273  -0.000  -0.000
 -0.005  -0.006   0.000  -4.259  -0.000  -0.000   8.318   0.000
  0.000  -0.000   0.000  -0.000  -4.229  -0.000   0.000   8.273
  0.000   0.000   8.273  -0.000  -0.000 -18.312   0.000   0.000
  0.019   0.025  -0.000   8.318   0.000   0.000 -18.377  -0.000
  0.000   0.000  -0.000   0.000   8.273   0.000  -0.000 -18.312
 total augmentation occupancy for first ion, spin component:           1
  8.563  -3.825   0.000  -1.189   0.000   0.000  -0.224   0.000
 -3.825   1.834   0.000   0.765   0.000   0.000   0.137   0.000
  0.000   0.000   1.173   0.000   0.000   0.072   0.000   0.000
 -1.189   0.765   0.000   2.363  -0.000   0.000   0.247   0.000
  0.000   0.000   0.000  -0.000   1.177   0.000   0.000   0.073
  0.000   0.000   0.072   0.000   0.000   0.004   0.000   0.000
 -0.224   0.137   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      0.0210: real time      0.0211
    FORLOC:  cpu time      0.0024: real time      0.0024
    FORNL :  cpu time      0.0213: real time      0.0214
    STRESS:  cpu time      0.4666: real time      0.4690
    FORCOR:  cpu time      0.0208: real time      0.0210
    FORHAR:  cpu time      0.0069: real time      0.0070
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.41567

 E6    (eV) :    -0.3116
 E8    (eV) :    -0.1041
 % E8        : 25.05
    FORVDW:  cpu time      0.0461: real time      0.0464

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.94198    21.94198    21.94198
  Ewald    -365.34047  -345.37076   247.00190     0.00000    -0.00000    -0.00000
  Hartree    48.52716    61.35507   225.73258    -0.00000    -0.00000    -0.00000
  E(xc)     -78.37542   -78.32888   -75.39792     0.00000     0.00000    -0.00000
  Local      50.28035    17.50655  -670.33056    -0.00000    -0.00000     0.00000
  n-local   -27.88004   -27.88752   -38.58927    -0.03373     0.00112    -0.02022
  augment     1.19578     1.20021     1.06773     0.00000    -0.00000    -0.00000
  Kinetic   350.18113   350.10986   289.03128     0.32363     0.03264    -0.01156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.52745    -0.51719    -0.46068    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.00302     0.00931    -0.00296     0.00000     0.00000     0.00000
  in kB       0.05953     0.18378    -0.05839     0.00000     0.00000     0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :       81.16
      direct lattice vectors                 reciprocal lattice vectors
     4.018660231  0.000000000  0.000000000     0.248839151  0.000000000  0.000000000
     0.000000000  4.756225260  0.000000000     0.000000000  0.210250765  0.000000000
     0.000000000  0.000000000  4.246347856     0.000000000  0.000000000  0.235496486

  length of vectors
     4.018660231  4.756225260  4.246347856     0.248839151  0.210250765  0.235496486


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.166E-14 0.257E-13 -.133E+03   0.189E-14 -.131E-14 0.140E+03   -.964E-18 0.262E-18 -.686E+01   -.440E-14 -.174E-14 0.474E-03
   0.359E-13 -.164E-12 -.133E+03   0.118E-14 0.245E-14 0.140E+03   -.542E-18 -.261E-18 -.686E+01   -.247E-13 -.113E-14 0.474E-03
   -.418E-15 0.435E-14 -.325E+02   -.382E-15 -.192E-15 0.385E+02   0.515E-20 0.118E-20 -.603E+01   -.288E-15 -.678E-15 0.131E-03
   0.805E-14 0.744E-13 -.325E+02   0.759E-15 0.209E-15 0.385E+02   0.477E-20 -.153E-20 -.603E+01   -.417E-14 -.461E-15 0.131E-03
   0.279E-14 0.287E-13 0.141E+03   -.257E-14 -.276E-14 -.179E+03   -.304E-18 0.137E-18 0.372E+02   0.578E-14 0.223E-14 -.318E-03
   0.710E-13 -.254E-12 0.141E+03   -.657E-15 0.157E-14 -.179E+03   0.672E-18 0.184E-18 0.372E+02   -.290E-13 0.379E-14 -.318E-03
 -----------------------------------------------------------------------------------------------
   0.119E-12 -.284E-12 -.487E+02   0.231E-15 -.343E-16 -.284E-13   -.113E-17 0.322E-18 0.487E+02   -.568E-13 0.201E-14 0.573E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.06171         0.000000      0.000000     -0.001408
      2.00933      2.37811      2.18489         0.000000     -0.000000     -0.001408
      0.00000      0.00000      1.15412        -0.000000     -0.000000      0.000523
      2.00933      2.37811      3.27730        -0.000000      0.000000      0.000523
      0.00000      0.00000      3.14813        -0.000000      0.000000      0.000885
      2.00933      2.37811      1.02496         0.000000      0.000000      0.000885
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000105


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -40.40234068 eV

  energy  without entropy=      -40.40234068  energy(sigma->0) =      -40.40234068
 


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


    POTLOK:  cpu time      0.0213: real time      0.0216


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.879E-07   g(Stress)= 0.252E-06

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.5856: real time      0.7196
    FEWALD:  cpu time      0.0003: real time      0.0005
    GENKIN:  cpu time      0.0111: real time      0.0111
    ORTHCH:  cpu time      0.0121: real time      0.0122
     LOOP+:  cpu time      3.9878: real time      4.2195


--------------------------------------- Ionic step        2  -------------------------------------------




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


    POTLOK:  cpu time      0.0186: real time      0.0190
    SETDIJ:  cpu time      0.0012: real time      0.0012
     EDDAV:  cpu time      0.1618: real time      0.1636
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0215: real time      0.0216
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.2044: real time      0.2067

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1237804E-04  (-0.9897736E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925598 magnetization 

 Broyden mixing:
  rms(total) = 0.30045E-03    rms(broyden)= 0.30045E-03
  rms(prec ) = 0.58098E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94148340
  Ewald energy   TEWEN  =      -463.68664639
  -Hartree energ DENC   =      -335.61475374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35109617
  PAW double counting   =      1806.63459474    -1810.80520018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.18728701
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668165 eV

  energy without entropy =      -39.98668165  energy(sigma->0) =      -39.98668165


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




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


    POTLOK:  cpu time      0.0184: real time      0.0188
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.1134: real time      0.1145
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0208: real time      0.0209
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      0.1549: real time      0.1564

 eigenvalue-minimisations  :   504
 total energy-change (2. order) : 0.1808178E-06  (-0.4750807E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925405 magnetization 

 Broyden mixing:
  rms(total) = 0.13586E-03    rms(broyden)= 0.13586E-03
  rms(prec ) = 0.25731E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3369
  1.3369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94148340
  Ewald energy   TEWEN  =      -463.68664639
  -Hartree energ DENC   =      -335.62365350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35168487
  PAW double counting   =      1806.68761951    -1810.85830788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17889283
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668147 eV

  energy without entropy =      -39.98668147  energy(sigma->0) =      -39.98668147


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




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0197
    SETDIJ:  cpu time      0.0011: real time      0.0011
     EDDAV:  cpu time      0.1154: real time      0.1166
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0210: real time      0.0211
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1582: real time      0.1598

 eigenvalue-minimisations  :   488
 total energy-change (2. order) : 0.2023580E-07  (-0.1930975E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925435 magnetization 

 Broyden mixing:
  rms(total) = 0.46316E-04    rms(broyden)= 0.46313E-04
  rms(prec ) = 0.82155E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2857
  0.8449  1.7266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94148340
  Ewald energy   TEWEN  =      -463.68664639
  -Hartree energ DENC   =      -335.62732839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35193380
  PAW double counting   =      1806.72390220    -1810.89461985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17543757
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668145 eV

  energy without entropy =      -39.98668145  energy(sigma->0) =      -39.98668145


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




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0184: real time      0.0187
    SETDIJ:  cpu time      0.0011: real time      0.0011
     EDDAV:  cpu time      0.1117: real time      0.1132
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0215: real time      0.0216
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1540: real time      0.1559

 eigenvalue-minimisations  :   464
 total energy-change (2. order) : 0.6066557E-08  (-0.3983042E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925363 magnetization 

 Broyden mixing:
  rms(total) = 0.19538E-04    rms(broyden)= 0.19536E-04
  rms(prec ) = 0.33059E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2129
  1.6210  1.2443  0.7734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94148340
  Ewald energy   TEWEN  =      -463.68664639
  -Hartree energ DENC   =      -335.62868931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35202880
  PAW double counting   =      1806.73772492    -1810.90845882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17415541
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668144 eV

  energy without entropy =      -39.98668144  energy(sigma->0) =      -39.98668144


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




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0194: real time      0.0197
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1135: real time      0.1144
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1336: real time      0.1349

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.3254627E-08  (-0.6006994E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925363 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94148340
  Ewald energy   TEWEN  =      -463.68664639
  -Hartree energ DENC   =      -335.62831339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35200957
  PAW double counting   =      1806.75204137    -1810.92276340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17452396
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668144 eV

  energy without entropy =      -39.98668144  energy(sigma->0) =      -39.98668144


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




 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 -56.1893       2 -56.1893       3 -39.8607       4 -39.8607       5 -69.7797
       6 -69.7797
 
 
 
 E-fermi :  -4.2086     XC(G=0):  -7.3602     alpha+bet : -5.2910

 Fermi energy:        -4.2085714606

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0962      2.00000
      2     -18.8357      2.00000
      3     -10.1031      2.00000
      4     -10.0478      2.00000
      5      -6.1408      2.00000
      6      -5.8882      2.00000
      7      -5.5875      2.00000
      8      -5.1603      2.00000
      9      -4.3695      2.00000
     10      -4.2985      2.00000
     11       3.0035      0.00000
     12       3.5053      0.00000
     13       4.5594      0.00000
     14       4.6872      0.00000
     15       5.5071      0.00000
     16       6.7550      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0627      2.00000
      2     -18.8514      2.00000
      3     -10.0875      2.00000
      4     -10.0368      2.00000
      5      -6.1454      2.00000
      6      -5.9412      2.00000
      7      -5.4633      2.00000
      8      -5.1848      2.00000
      9      -4.5338      2.00000
     10      -4.4172      2.00000
     11       3.1511      0.00000
     12       3.4008      0.00000
     13       4.2251      0.00000
     14       4.5121      0.00000
     15       5.8583      0.00000
     16       6.8999      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9831      2.00000
      2     -18.9021      2.00000
      3     -10.0525      2.00000
      4     -10.0292      2.00000
      5      -6.1451      2.00000
      6      -6.0641      2.00000
      7      -5.1371      2.00000
      8      -5.1129      2.00000
      9      -4.8602      2.00000
     10      -4.7354      2.00000
     11       3.3653      0.00000
     12       3.5499      0.00000
     13       3.6693      0.00000
     14       4.0689      0.00000
     15       6.4146      0.00000
     16       6.7309      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0701      2.00000
      2     -18.8593      2.00000
      3     -10.1036      2.00000
      4     -10.0581      2.00000
      5      -6.2139      2.00000
      6      -5.9585      2.00000
      7      -5.3839      2.00000
      8      -5.0885      2.00000
      9      -4.4489      2.00000
     10      -4.3930      2.00000
     11       3.1121      0.00000
     12       3.5944      0.00000
     13       4.4454      0.00000
     14       4.4487      0.00000
     15       5.6795      0.00000
     16       6.6670      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0411      2.00000
      2     -18.8702      2.00000
      3     -10.0835      2.00000
      4     -10.0409      2.00000
      5      -6.1535      2.00000
      6      -5.9921      2.00000
      7      -5.5531      2.00000
      8      -4.9275      2.00000
      9      -4.7841      2.00000
     10      -4.3217      2.00000
     11       3.0255      0.00000
     12       3.6915      0.00000
     13       3.8769      0.00000
     14       4.5994      0.00000
     15       6.0965      0.00000
     16       7.1158      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -18.9737      2.00000
      2     -18.9081      2.00000
      3     -10.0416      2.00000
      4     -10.0215      2.00000
      5      -6.0990      2.00000
      6      -6.0675      2.00000
      7      -5.5655      2.00000
      8      -5.2362      2.00000
      9      -4.6869      2.00000
     10      -4.4539      2.00000
     11       2.9726      0.00000
     12       3.2652      0.00000
     13       4.0130      0.00000
     14       4.3903      0.00000
     15       6.7716      0.00000
     16       7.1159      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -19.0030      2.00000
      2     -18.9224      2.00000
      3     -10.0988      2.00000
      4     -10.0810      2.00000
      5      -6.2300      2.00000
      6      -6.1137      2.00000
      7      -5.0096      2.00000
      8      -4.8970      2.00000
      9      -4.6528      2.00000
     10      -4.6504      2.00000
     11       3.4378      0.00000
     12       3.8380      0.00000
     13       3.9355      0.00000
     14       4.1620      0.00000
     15       6.0586      0.00000
     16       6.4198      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9861      2.00000
      2     -18.9207      2.00000
      3     -10.0712      2.00000
      4     -10.0539      2.00000
      5      -6.1641      2.00000
      6      -6.0993      2.00000
      7      -5.4401      2.00000
      8      -5.1401      2.00000
      9      -4.5916      2.00000
     10      -4.3708      2.00000
     11       3.0719      0.00000
     12       3.3895      0.00000
     13       4.1198      0.00000
     14       4.4704      0.00000
     15       6.6077      0.00000
     16       7.0249      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9507      2.00000
      2     -18.9256      2.00000
      3     -10.0206      2.00000
      4     -10.0121      2.00000
      5      -6.0561      2.00000
      6      -6.0124      2.00000
      7      -5.8046      2.00000
      8      -5.6163      2.00000
      9      -4.3951      2.00000
     10      -4.3136      2.00000
     11       2.7472      0.00000
     12       2.8586      0.00000
     13       4.4400      0.00000
     14       4.5878      0.00000
     15       7.5786      0.00000
     16       8.0421      0.00000

 k-point    10 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0542      2.00000
      2     -18.8418      2.00000
      3     -10.3452      2.00000
      4     -10.3253      2.00000
      5      -5.6659      2.00000
      6      -5.4911      2.00000
      7      -5.4516      2.00000
      8      -5.0597      2.00000
      9      -4.4100      2.00000
     10      -4.3947      2.00000
     11       2.8962      0.00000
     12       3.3559      0.00000
     13       4.1911      0.00000
     14       4.2145      0.00000
     15       5.5759      0.00000
     16       6.3337      0.00000

 k-point    11 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0251      2.00000
      2     -18.8528      2.00000
      3     -10.3328      2.00000
      4     -10.3125      2.00000
      5      -5.6874      2.00000
      6      -5.5438      2.00000
      7      -5.3413      2.00000
      8      -5.0797      2.00000
      9      -4.5459      2.00000
     10      -4.4809      2.00000
     11       2.9815      0.00000
     12       3.1005      0.00000
     13       3.7393      0.00000
     14       4.0473      0.00000
     15       6.0942      0.00000
     16       6.6688      0.00000

 k-point    12 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -18.9573      2.00000
      2     -18.8912      2.00000
      3     -10.3077      2.00000
      4     -10.2972      2.00000
      5      -5.7260      2.00000
      6      -5.6647      2.00000
      7      -5.0581      2.00000
      8      -5.0113      2.00000
      9      -4.8074      2.00000
     10      -4.7261      2.00000
     11       2.8614      0.00000
     12       3.0914      0.00000
     13       3.2440      0.00000
     14       3.6507      0.00000
     15       6.9706      0.00000
     16       7.1621      0.00000

 k-point    13 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0324      2.00000
      2     -18.8604      2.00000
      3     -10.3509      2.00000
      4     -10.3347      2.00000
      5      -5.7784      2.00000
      6      -5.5580      2.00000
      7      -5.2292      2.00000
      8      -4.9981      2.00000
      9      -4.4718      2.00000
     10      -4.4520      2.00000
     11       2.8783      0.00000
     12       3.4107      0.00000
     13       3.8991      0.00000
     14       4.0853      0.00000
     15       5.9003      0.00000
     16       6.5634      0.00000

 k-point    14 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0071      2.00000
      2     -18.8676      2.00000
      3     -10.3325      2.00000
      4     -10.3151      2.00000
      5      -5.7090      2.00000
      6      -5.5947      2.00000
      7      -5.4096      2.00000
      8      -4.8636      2.00000
      9      -4.7380      2.00000
     10      -4.4101      2.00000
     11       2.8879      0.00000
     12       3.2842      0.00000
     13       3.4449      0.00000
     14       4.1031      0.00000
     15       6.3966      0.00000
     16       6.8464      0.00000

 k-point    15 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -18.9493      2.00000
      2     -18.8958      2.00000
      3     -10.2974      2.00000
      4     -10.2879      2.00000
      5      -5.6908      2.00000
      6      -5.6809      2.00000
      7      -5.4044      2.00000
      8      -5.1035      2.00000
      9      -4.6880      2.00000
     10      -4.5209      2.00000
     11       2.7238      0.00000
     12       2.8832      0.00000
     13       3.5002      0.00000
     14       3.8662      0.00000
     15       7.2402      0.00000
     16       7.3460      0.00000

 k-point    16 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9767      2.00000
      2     -18.9109      2.00000
      3     -10.3582      2.00000
      4     -10.3519      2.00000
      5      -5.8060      2.00000
      6      -5.7021      2.00000
      7      -4.9053      2.00000
      8      -4.8359      2.00000
      9      -4.6345      2.00000
     10      -4.6275      2.00000
     11       2.9827      0.00000
     12       3.3545      0.00000
     13       3.5787      0.00000
     14       3.8357      0.00000
     15       6.5501      0.00000
     16       6.8386      0.00000

 k-point    17 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9614      2.00000
      2     -18.9081      2.00000
      3     -10.3294      2.00000
      4     -10.3221      2.00000
      5      -5.7549      2.00000
      6      -5.7006      2.00000
      7      -5.2802      2.00000
      8      -5.0211      2.00000
      9      -4.5989      2.00000
     10      -4.4417      2.00000
     11       2.8695      0.00000
     12       3.0616      0.00000
     13       3.6177      0.00000
     14       3.9490      0.00000
     15       7.0111      0.00000
     16       7.1712      0.00000

 k-point    18 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9302      2.00000
      2     -18.9097      2.00000
      3     -10.2788      2.00000
      4     -10.2745      2.00000
      5      -5.7097      2.00000
      6      -5.6611      2.00000
      7      -5.5681      2.00000
      8      -5.3921      2.00000
      9      -4.4820      2.00000
     10      -4.4299      2.00000
     11       2.6141      0.00000
     12       2.6632      0.00000
     13       3.8738      0.00000
     14       4.0328      0.00000
     15       7.6479      0.00000
     16       7.6833      0.00000

 k-point    19 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9597      2.00000
      2     -18.8775      2.00000
      3     -10.6881      2.00000
      4     -10.6855      2.00000
      5      -5.0991      2.00000
      6      -4.9385      2.00000
      7      -4.8860      2.00000
      8      -4.8133      2.00000
      9      -4.6866      2.00000
     10      -4.5587      2.00000
     11       2.9090      0.00000
     12       3.2403      0.00000
     13       3.3974      0.00000
     14       3.5532      0.00000
     15       5.5412      0.00000
     16       5.6500      0.00000

 k-point    20 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9426      2.00000
      2     -18.8759      2.00000
      3     -10.6754      2.00000
      4     -10.6747      2.00000
      5      -5.0375      2.00000
      6      -5.0335      2.00000
      7      -4.9647      2.00000
      8      -4.7897      2.00000
      9      -4.6958      2.00000
     10      -4.6089      2.00000
     11       2.7886      0.00000
     12       2.8761      0.00000
     13       3.0232      0.00000
     14       3.2725      0.00000
     15       6.1050      0.00000
     16       6.1142      0.00000

 k-point    21 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9068      2.00000
      2     -18.8812      2.00000
      3     -10.6565      2.00000
      4     -10.6559      2.00000
      5      -5.1700      2.00000
      6      -5.1305      2.00000
      7      -4.8840      2.00000
      8      -4.7525      2.00000
      9      -4.7366      2.00000
     10      -4.6761      2.00000
     11       2.2822      0.00000
     12       2.3662      0.00000
     13       2.8689      0.00000
     14       3.0213      0.00000
     15       6.8223      0.00000
     16       6.9026      0.00000

 k-point    22 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9496      2.00000
      2     -18.8830      2.00000
      3     -10.6979      2.00000
      4     -10.6957      2.00000
      5      -5.1683      2.00000
      6      -4.9859      2.00000
      7      -4.8178      2.00000
      8      -4.7828      2.00000
      9      -4.6221      2.00000
     10      -4.5761      2.00000
     11       2.7013      0.00000
     12       3.0731      0.00000
     13       3.2264      0.00000
     14       3.4797      0.00000
     15       5.9667      0.00000
     16       6.0314      0.00000

 k-point    23 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9342      2.00000
      2     -18.8802      2.00000
      3     -10.6776      2.00000
      4     -10.6773      2.00000
      5      -5.1241      2.00000
      6      -5.0255      2.00000
      7      -4.9984      2.00000
      8      -4.7026      2.00000
      9      -4.6902      2.00000
     10      -4.6348      2.00000
     11       2.7513      0.00000
     12       2.8400      0.00000
     13       2.8827      0.00000
     14       3.3020      0.00000
     15       6.3096      0.00000
     16       6.3487      0.00000

 k-point    24 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9028      2.00000
      2     -18.8821      2.00000
      3     -10.6464      2.00000
      4     -10.6455      2.00000
      5      -5.1975      2.00000
      6      -5.1646      2.00000
      7      -4.9568      2.00000
      8      -4.7836      2.00000
      9      -4.7200      2.00000
     10      -4.6959      2.00000
     11       2.4127      0.00000
     12       2.4137      0.00000
     13       2.9096      0.00000
     14       3.1022      0.00000
     15       6.8033      0.00000
     16       6.8808      0.00000

 k-point    25 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9254      2.00000
      2     -18.8999      2.00000
      3     -10.7134      2.00000
      4     -10.7125      2.00000
      5      -5.1921      2.00000
      6      -5.1205      2.00000
      7      -4.7086      2.00000
      8      -4.6643      2.00000
      9      -4.6292      2.00000
     10      -4.5903      2.00000
     11       2.4847      0.00000
     12       2.6196      0.00000
     13       3.2349      0.00000
     14       3.3317      0.00000
     15       6.6163      0.00000
     16       6.6415      0.00000

 k-point    26 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9143      2.00000
      2     -18.8937      2.00000
      3     -10.6815      2.00000
      4     -10.6815      2.00000
      5      -5.1844      2.00000
      6      -5.1345      2.00000
      7      -4.9016      2.00000
      8      -4.7729      2.00000
      9      -4.6282      2.00000
     10      -4.6280      2.00000
     11       2.6557      0.00000
     12       2.6588      0.00000
     13       2.9973      0.00000
     14       3.1862      0.00000
     15       6.6758      0.00000
     16       6.7347      0.00000

 k-point    27 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.8939      2.00000
      2     -18.8860      2.00000
      3     -10.6295      2.00000
      4     -10.6289      2.00000
      5      -5.2656      2.00000
      6      -5.2464      2.00000
      7      -4.9441      2.00000
      8      -4.8485      2.00000
      9      -4.7653      2.00000
     10      -4.7171      2.00000
     11       2.5255      0.00000
     12       2.5709      0.00000
     13       3.0521      0.00000
     14       3.1741      0.00000
     15       6.7827      0.00000
     16       6.8203      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
 10.102  13.432  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.432  17.858  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.229   0.000   0.000   8.273  -0.000  -0.000
 -0.005  -0.006   0.000  -4.259   0.000  -0.000   8.318  -0.000
 -0.000  -0.000   0.000   0.000  -4.229  -0.000  -0.000   8.273
  0.000   0.000   8.273  -0.000  -0.000 -18.312   0.000   0.000
  0.019   0.025  -0.000   8.318  -0.000   0.000 -18.377   0.000
  0.000   0.000  -0.000  -0.000   8.273   0.000   0.000 -18.312
 total augmentation occupancy for first ion, spin component:           1
  8.564  -3.826   0.000  -1.189   0.000   0.000  -0.225   0.000
 -3.826   1.834   0.000   0.765   0.000   0.000   0.137   0.000
  0.000   0.000   1.173   0.000   0.000   0.072   0.000   0.000
 -1.189   0.765   0.000   2.363  -0.000   0.000   0.247   0.000
  0.000   0.000   0.000  -0.000   1.177   0.000   0.000   0.073
  0.000   0.000   0.072   0.000   0.000   0.004   0.000   0.000
 -0.225   0.137   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      0.0212: real time      0.0213
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.0202: real time      0.0203
    STRESS:  cpu time      0.4659: real time      0.4681
    FORCOR:  cpu time      0.0205: real time      0.0206
    FORHAR:  cpu time      0.0066: real time      0.0066
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.41566

 E6    (eV) :    -0.3115
 E8    (eV) :    -0.1041
 % E8        : 25.05
    FORVDW:  cpu time      0.0314: real time      0.0316

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.94148    21.94148    21.94148
  Ewald    -365.34333  -345.37197   247.02784    -0.00000     0.00000    -0.00000
  Hartree    48.52953    61.35881   225.73994    -0.00000    -0.00000    -0.00000
  E(xc)     -78.37632   -78.32978   -75.39873     0.00000    -0.00000     0.00000
  Local      50.27827    17.50140  -670.35508    -0.00000     0.00000     0.00000
  n-local   -27.88046   -27.88795   -38.59014    -0.03372     0.00113    -0.02022
  augment     1.19572     1.20015     1.06747    -0.00000    -0.00000    -0.00000
  Kinetic   350.18137   350.11012   289.03379     0.32357     0.03263    -0.01158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.52744    -0.51718    -0.46066     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00118     0.00509     0.00589     0.00000     0.00000     0.00000
  in kB      -0.02327     0.10048     0.11632     0.00000     0.00000     0.00000
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :       81.17
      direct lattice vectors                 reciprocal lattice vectors
     4.018689464  0.000000000  0.000000000     0.248837341  0.000000000  0.000000000
     0.000000000  4.756332068  0.000000000     0.000000000  0.210246044  0.000000000
     0.000000000  0.000000000  4.246317559     0.000000000  0.000000000  0.235498167

  length of vectors
     4.018689464  4.756332068  4.246317559     0.248837341  0.210246044  0.235498167


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.155E-14 0.687E-14 -.133E+03   -.187E-15 -.231E-14 0.140E+03   0.131E-18 0.118E-18 -.686E+01   -.649E-14 -.926E-14 -.322E-04
   0.437E-13 0.172E-12 -.133E+03   0.250E-15 -.329E-15 0.140E+03   0.263E-19 0.200E-18 -.686E+01   -.199E-13 -.145E-13 -.322E-04
   0.384E-16 0.294E-14 -.325E+02   -.254E-15 0.812E-15 0.385E+02   -.371E-20 -.132E-21 -.603E+01   -.825E-15 -.124E-16 -.119E-04
   0.728E-14 0.636E-13 -.325E+02   -.520E-16 0.391E-15 0.385E+02   0.287E-20 0.127E-21 -.603E+01   -.321E-14 -.483E-15 -.119E-04
   -.642E-14 -.191E-13 0.141E+03   -.104E-14 -.450E-15 -.179E+03   -.395E-18 -.305E-18 0.372E+02   -.109E-13 -.434E-14 0.685E-04
   0.666E-13 -.389E-12 0.141E+03   0.780E-15 0.189E-14 -.179E+03   -.557E-19 0.283E-18 0.372E+02   -.320E-13 0.237E-14 0.685E-04
 -----------------------------------------------------------------------------------------------
   0.110E-12 -.163E-12 -.487E+02   -.507E-15 0.508E-17 -.284E-13   -.294E-18 0.296E-18 0.487E+02   -.734E-13 -.263E-13 0.487E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.06169        -0.000000      0.000000      0.004823
      2.00934      2.37817      2.18485         0.000000      0.000000      0.004823
     -0.00000     -0.00000      1.15412        -0.000000     -0.000000     -0.000074
      2.00934      2.37817      3.27728        -0.000000     -0.000000     -0.000074
     -0.00000      0.00000      3.14812         0.000000     -0.000000     -0.004749
      2.00934      2.37817      1.02497        -0.000000      0.000000     -0.004749
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000391


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -40.40234070 eV

  energy  without entropy=      -40.40234070  energy(sigma->0) =      -40.40234070
 
 d Force =-0.1156382E-06[-0.319E-06, 0.879E-07]  d Energy = 0.2035780E-07-0.136E-06
 d Force =-0.9698222E-02[-0.970E-02,-0.970E-02]  d Ewald  =-0.2187404E-01 0.122E-01


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


    POTLOK:  cpu time      0.0205: real time      0.0206


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.133E-05   g(Stress)= 0.150E-06

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6804
 eigenvalue spectrum of G is  0.6804


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


    WAVPRE:  cpu time      0.0094: real time      0.0298
    FEWALD:  cpu time      0.0003: real time      0.0003
    GENKIN:  cpu time      0.0112: real time      0.0114
    ORTHCH:  cpu time      0.0109: real time      0.0109
     LOOP+:  cpu time      1.4515: real time      1.4945


--------------------------------------- Ionic step        3  -------------------------------------------




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


    POTLOK:  cpu time      0.0184: real time      0.0188
    SETDIJ:  cpu time      0.0012: real time      0.0012
     EDDAV:  cpu time      0.1666: real time      0.1685
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0242: real time      0.0243
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      0.2124: real time      0.2149

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4035399E-05  (-0.1087790E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5924907 magnetization 

 Broyden mixing:
  rms(total) = 0.15517E-03    rms(broyden)= 0.15516E-03
  rms(prec ) = 0.24043E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94129776
  Ewald energy   TEWEN  =      -463.70250914
  -Hartree energ DENC   =      -335.61857874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35148405
  PAW double counting   =      1806.75681046    -1810.92753065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.16769059
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668548 eV

  energy without entropy =      -39.98668548  energy(sigma->0) =      -39.98668548


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




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0209: real time      0.0213
    SETDIJ:  cpu time      0.0008: real time      0.0008
     EDDAV:  cpu time      0.1222: real time      0.1231
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0225: real time      0.0227
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      0.1690: real time      0.1706

 eigenvalue-minimisations  :   472
 total energy-change (2. order) : 0.5327365E-07  (-0.1903505E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5924921 magnetization 

 Broyden mixing:
  rms(total) = 0.84340E-04    rms(broyden)= 0.84339E-04
  rms(prec ) = 0.12872E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5440
  1.5440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94129776
  Ewald energy   TEWEN  =      -463.70250914
  -Hartree energ DENC   =      -335.61571613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35131360
  PAW double counting   =      1806.67169683    -1810.84235485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17044485
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668542 eV

  energy without entropy =      -39.98668542  energy(sigma->0) =      -39.98668542


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




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


    POTLOK:  cpu time      0.0195: real time      0.0198
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1066: real time      0.1075
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0208: real time      0.0209
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1487: real time      0.1501

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.2445086E-07  (-0.4273301E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5924917 magnetization 

 Broyden mixing:
  rms(total) = 0.31458E-04    rms(broyden)= 0.31457E-04
  rms(prec ) = 0.43513E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4618
  0.9218  2.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94129776
  Ewald energy   TEWEN  =      -463.70250914
  -Hartree energ DENC   =      -335.61433941
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35123919
  PAW double counting   =      1806.60291280    -1810.77352269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17179527
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668540 eV

  energy without entropy =      -39.98668540  energy(sigma->0) =      -39.98668540


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




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0185: real time      0.0188
    SETDIJ:  cpu time      0.0009: real time      0.0009
     EDDAV:  cpu time      0.1091: real time      0.1104
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0210
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1508: real time      0.1525

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.2765091E-08  (-0.9002142E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5924943 magnetization 

 Broyden mixing:
  rms(total) = 0.11766E-04    rms(broyden)= 0.11766E-04
  rms(prec ) = 0.17597E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4086
  2.0348  1.3625  0.8284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94129776
  Ewald energy   TEWEN  =      -463.70250914
  -Hartree energ DENC   =      -335.61394212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35121799
  PAW double counting   =      1806.57157546    -1810.74216439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17219231
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668540 eV

  energy without entropy =      -39.98668540  energy(sigma->0) =      -39.98668540


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




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0185: real time      0.0188
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.1063: real time      0.1072
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1260: real time      0.1273

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.1645049E-09  (-0.1232108E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5924943 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94129776
  Ewald energy   TEWEN  =      -463.70250914
  -Hartree energ DENC   =      -335.61424749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35123653
  PAW double counting   =      1806.56262798    -1810.73321763
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17190478
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668540 eV

  energy without entropy =      -39.98668540  energy(sigma->0) =      -39.98668540


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




 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 -56.1895       2 -56.1895       3 -39.8609       4 -39.8609       5 -69.7798
       6 -69.7798
 
 
 
 E-fermi :  -4.2090     XC(G=0):  -7.3602     alpha+bet : -5.2909

 Fermi energy:        -4.2089572965

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0957      2.00000
      2     -18.8352      2.00000
      3     -10.1033      2.00000
      4     -10.0481      2.00000
      5      -6.1410      2.00000
      6      -5.8883      2.00000
      7      -5.5873      2.00000
      8      -5.1600      2.00000
      9      -4.3692      2.00000
     10      -4.2982      2.00000
     11       3.0029      0.00000
     12       3.5047      0.00000
     13       4.5588      0.00000
     14       4.6866      0.00000
     15       5.5069      0.00000
     16       6.7552      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0622      2.00000
      2     -18.8509      2.00000
      3     -10.0878      2.00000
      4     -10.0371      2.00000
      5      -6.1456      2.00000
      6      -5.9414      2.00000
      7      -5.4631      2.00000
      8      -5.1845      2.00000
      9      -4.5335      2.00000
     10      -4.4169      2.00000
     11       3.1506      0.00000
     12       3.4002      0.00000
     13       4.2245      0.00000
     14       4.5115      0.00000
     15       5.8582      0.00000
     16       6.9001      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9826      2.00000
      2     -18.9016      2.00000
      3     -10.0527      2.00000
      4     -10.0294      2.00000
      5      -6.1452      2.00000
      6      -6.0642      2.00000
      7      -5.1368      2.00000
      8      -5.1127      2.00000
      9      -4.8600      2.00000
     10      -4.7351      2.00000
     11       3.3648      0.00000
     12       3.5493      0.00000
     13       3.6688      0.00000
     14       4.0683      0.00000
     15       6.4146      0.00000
     16       6.7311      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0697      2.00000
      2     -18.8588      2.00000
      3     -10.1039      2.00000
      4     -10.0584      2.00000
      5      -6.2140      2.00000
      6      -5.9587      2.00000
      7      -5.3837      2.00000
      8      -5.0882      2.00000
      9      -4.4486      2.00000
     10      -4.3927      2.00000
     11       3.1115      0.00000
     12       3.5938      0.00000
     13       4.4448      0.00000
     14       4.4481      0.00000
     15       5.6794      0.00000
     16       6.6672      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0407      2.00000
      2     -18.8697      2.00000
      3     -10.0838      2.00000
      4     -10.0412      2.00000
      5      -6.1537      2.00000
      6      -5.9922      2.00000
      7      -5.5529      2.00000
      8      -4.9272      2.00000
      9      -4.7839      2.00000
     10      -4.3214      2.00000
     11       3.0250      0.00000
     12       3.6910      0.00000
     13       3.8763      0.00000
     14       4.5989      0.00000
     15       6.0965      0.00000
     16       7.1161      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -18.9732      2.00000
      2     -18.9076      2.00000
      3     -10.0419      2.00000
      4     -10.0218      2.00000
      5      -6.0991      2.00000
      6      -6.0676      2.00000
      7      -5.5653      2.00000
      8      -5.2360      2.00000
      9      -4.6866      2.00000
     10      -4.4536      2.00000
     11       2.9721      0.00000
     12       3.2646      0.00000
     13       4.0124      0.00000
     14       4.3898      0.00000
     15       6.7716      0.00000
     16       7.1160      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -19.0026      2.00000
      2     -18.9219      2.00000
      3     -10.0991      2.00000
      4     -10.0812      2.00000
      5      -6.2301      2.00000
      6      -6.1139      2.00000
      7      -5.0094      2.00000
      8      -4.8967      2.00000
      9      -4.6525      2.00000
     10      -4.6502      2.00000
     11       3.4373      0.00000
     12       3.8374      0.00000
     13       3.9349      0.00000
     14       4.1614      0.00000
     15       6.0586      0.00000
     16       6.4199      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9856      2.00000
      2     -18.9202      2.00000
      3     -10.0714      2.00000
      4     -10.0542      2.00000
      5      -6.1642      2.00000
      6      -6.0994      2.00000
      7      -5.4399      2.00000
      8      -5.1399      2.00000
      9      -4.5913      2.00000
     10      -4.3705      2.00000
     11       3.0713      0.00000
     12       3.3890      0.00000
     13       4.1193      0.00000
     14       4.4698      0.00000
     15       6.6077      0.00000
     16       7.0249      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9502      2.00000
      2     -18.9251      2.00000
      3     -10.0209      2.00000
      4     -10.0123      2.00000
      5      -6.0562      2.00000
      6      -6.0126      2.00000
      7      -5.8044      2.00000
      8      -5.6161      2.00000
      9      -4.3948      2.00000
     10      -4.3133      2.00000
     11       2.7467      0.00000
     12       2.8580      0.00000
     13       4.4394      0.00000
     14       4.5872      0.00000
     15       7.5786      0.00000
     16       8.0410      0.00000

 k-point    10 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0538      2.00000
      2     -18.8413      2.00000
      3     -10.3454      2.00000
      4     -10.3256      2.00000
      5      -5.6661      2.00000
      6      -5.4912      2.00000
      7      -5.4513      2.00000
      8      -5.0594      2.00000
      9      -4.4097      2.00000
     10      -4.3944      2.00000
     11       2.8957      0.00000
     12       3.3553      0.00000
     13       4.1905      0.00000
     14       4.2140      0.00000
     15       5.5758      0.00000
     16       6.3338      0.00000

 k-point    11 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0246      2.00000
      2     -18.8523      2.00000
      3     -10.3330      2.00000
      4     -10.3128      2.00000
      5      -5.6875      2.00000
      6      -5.5439      2.00000
      7      -5.3410      2.00000
      8      -5.0795      2.00000
      9      -4.5456      2.00000
     10      -4.4806      2.00000
     11       2.9809      0.00000
     12       3.1000      0.00000
     13       3.7388      0.00000
     14       4.0467      0.00000
     15       6.0941      0.00000
     16       6.6689      0.00000

 k-point    12 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -18.9568      2.00000
      2     -18.8907      2.00000
      3     -10.3079      2.00000
      4     -10.2975      2.00000
      5      -5.7261      2.00000
      6      -5.6648      2.00000
      7      -5.0578      2.00000
      8      -5.0111      2.00000
      9      -4.8072      2.00000
     10      -4.7258      2.00000
     11       2.8610      0.00000
     12       3.0909      0.00000
     13       3.2434      0.00000
     14       3.6501      0.00000
     15       6.9705      0.00000
     16       7.1621      0.00000

 k-point    13 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0319      2.00000
      2     -18.8599      2.00000
      3     -10.3511      2.00000
      4     -10.3350      2.00000
      5      -5.7785      2.00000
      6      -5.5581      2.00000
      7      -5.2290      2.00000
      8      -4.9978      2.00000
      9      -4.4715      2.00000
     10      -4.4517      2.00000
     11       2.8778      0.00000
     12       3.4101      0.00000
     13       3.8986      0.00000
     14       4.0847      0.00000
     15       5.9002      0.00000
     16       6.5635      0.00000

 k-point    14 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0066      2.00000
      2     -18.8671      2.00000
      3     -10.3327      2.00000
      4     -10.3154      2.00000
      5      -5.7091      2.00000
      6      -5.5947      2.00000
      7      -5.4093      2.00000
      8      -4.8633      2.00000
      9      -4.7377      2.00000
     10      -4.4098      2.00000
     11       2.8873      0.00000
     12       3.2837      0.00000
     13       3.4444      0.00000
     14       4.1026      0.00000
     15       6.3965      0.00000
     16       6.8465      0.00000

 k-point    15 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -18.9488      2.00000
      2     -18.8953      2.00000
      3     -10.2977      2.00000
      4     -10.2882      2.00000
      5      -5.6908      2.00000
      6      -5.6809      2.00000
      7      -5.4042      2.00000
      8      -5.1034      2.00000
      9      -4.6877      2.00000
     10      -4.5206      2.00000
     11       2.7233      0.00000
     12       2.8827      0.00000
     13       3.4997      0.00000
     14       3.8657      0.00000
     15       7.2401      0.00000
     16       7.3460      0.00000

 k-point    16 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9762      2.00000
      2     -18.9104      2.00000
      3     -10.3584      2.00000
      4     -10.3522      2.00000
      5      -5.8060      2.00000
      6      -5.7022      2.00000
      7      -4.9052      2.00000
      8      -4.8356      2.00000
      9      -4.6342      2.00000
     10      -4.6272      2.00000
     11       2.9822      0.00000
     12       3.3541      0.00000
     13       3.5782      0.00000
     14       3.8352      0.00000
     15       6.5500      0.00000
     16       6.8386      0.00000

 k-point    17 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9609      2.00000
      2     -18.9076      2.00000
      3     -10.3296      2.00000
      4     -10.3224      2.00000
      5      -5.7550      2.00000
      6      -5.7006      2.00000
      7      -5.2800      2.00000
      8      -5.0210      2.00000
      9      -4.5986      2.00000
     10      -4.4414      2.00000
     11       2.8690      0.00000
     12       3.0611      0.00000
     13       3.6172      0.00000
     14       3.9485      0.00000
     15       7.0110      0.00000
     16       7.1713      0.00000

 k-point    18 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9297      2.00000
      2     -18.9092      2.00000
      3     -10.2791      2.00000
      4     -10.2748      2.00000
      5      -5.7096      2.00000
      6      -5.6608      2.00000
      7      -5.5682      2.00000
      8      -5.3921      2.00000
      9      -4.4817      2.00000
     10      -4.4296      2.00000
     11       2.6136      0.00000
     12       2.6627      0.00000
     13       3.8733      0.00000
     14       4.0323      0.00000
     15       7.6480      0.00000
     16       7.6833      0.00000

 k-point    19 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9592      2.00000
      2     -18.8770      2.00000
      3     -10.6885      2.00000
      4     -10.6858      2.00000
      5      -5.0989      2.00000
      6      -4.9386      2.00000
      7      -4.8860      2.00000
      8      -4.8130      2.00000
      9      -4.6863      2.00000
     10      -4.5584      2.00000
     11       2.9084      0.00000
     12       3.2397      0.00000
     13       3.3969      0.00000
     14       3.5527      0.00000
     15       5.5410      0.00000
     16       5.6499      0.00000

 k-point    20 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9421      2.00000
      2     -18.8754      2.00000
      3     -10.6758      2.00000
      4     -10.6750      2.00000
      5      -5.0374      2.00000
      6      -5.0332      2.00000
      7      -4.9647      2.00000
      8      -4.7895      2.00000
      9      -4.6955      2.00000
     10      -4.6087      2.00000
     11       2.7881      0.00000
     12       2.8756      0.00000
     13       3.0227      0.00000
     14       3.2720      0.00000
     15       6.1048      0.00000
     16       6.1142      0.00000

 k-point    21 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9063      2.00000
      2     -18.8807      2.00000
      3     -10.6568      2.00000
      4     -10.6562      2.00000
      5      -5.1699      2.00000
      6      -5.1303      2.00000
      7      -4.8838      2.00000
      8      -4.7522      2.00000
      9      -4.7365      2.00000
     10      -4.6761      2.00000
     11       2.2818      0.00000
     12       2.3658      0.00000
     13       2.8684      0.00000
     14       3.0208      0.00000
     15       6.8221      0.00000
     16       6.9024      0.00000

 k-point    22 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9491      2.00000
      2     -18.8825      2.00000
      3     -10.6982      2.00000
      4     -10.6960      2.00000
      5      -5.1682      2.00000
      6      -4.9859      2.00000
      7      -4.8177      2.00000
      8      -4.7825      2.00000
      9      -4.6219      2.00000
     10      -4.5758      2.00000
     11       2.7008      0.00000
     12       3.0726      0.00000
     13       3.2259      0.00000
     14       3.4791      0.00000
     15       5.9665      0.00000
     16       6.0313      0.00000

 k-point    23 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9337      2.00000
      2     -18.8797      2.00000
      3     -10.6780      2.00000
      4     -10.6776      2.00000
      5      -5.1239      2.00000
      6      -5.0255      2.00000
      7      -4.9983      2.00000
      8      -4.7024      2.00000
      9      -4.6899      2.00000
     10      -4.6346      2.00000
     11       2.7509      0.00000
     12       2.8395      0.00000
     13       2.8822      0.00000
     14       3.3015      0.00000
     15       6.3095      0.00000
     16       6.3485      0.00000

 k-point    24 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9023      2.00000
      2     -18.8816      2.00000
      3     -10.6467      2.00000
      4     -10.6458      2.00000
      5      -5.1973      2.00000
      6      -5.1644      2.00000
      7      -4.9567      2.00000
      8      -4.7834      2.00000
      9      -4.7198      2.00000
     10      -4.6958      2.00000
     11       2.4122      0.00000
     12       2.4132      0.00000
     13       2.9091      0.00000
     14       3.1017      0.00000
     15       6.8032      0.00000
     16       6.8807      0.00000

 k-point    25 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9249      2.00000
      2     -18.8994      2.00000
      3     -10.7137      2.00000
      4     -10.7128      2.00000
      5      -5.1920      2.00000
      6      -5.1205      2.00000
      7      -4.7083      2.00000
      8      -4.6642      2.00000
      9      -4.6288      2.00000
     10      -4.5901      2.00000
     11       2.4842      0.00000
     12       2.6191      0.00000
     13       3.2344      0.00000
     14       3.3311      0.00000
     15       6.6162      0.00000
     16       6.6413      0.00000

 k-point    26 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9138      2.00000
      2     -18.8932      2.00000
      3     -10.6818      2.00000
      4     -10.6818      2.00000
      5      -5.1842      2.00000
      6      -5.1344      2.00000
      7      -4.9015      2.00000
      8      -4.7727      2.00000
      9      -4.6281      2.00000
     10      -4.6278      2.00000
     11       2.6552      0.00000
     12       2.6584      0.00000
     13       2.9968      0.00000
     14       3.1857      0.00000
     15       6.6757      0.00000
     16       6.7345      0.00000

 k-point    27 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.8934      2.00000
      2     -18.8855      2.00000
      3     -10.6298      2.00000
      4     -10.6293      2.00000
      5      -5.2654      2.00000
      6      -5.2462      2.00000
      7      -4.9441      2.00000
      8      -4.8485      2.00000
      9      -4.7651      2.00000
     10      -4.7169      2.00000
     11       2.5251      0.00000
     12       2.5705      0.00000
     13       3.0516      0.00000
     14       3.1736      0.00000
     15       6.7826      0.00000
     16       6.8201      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
 10.102  13.432  -0.000  -0.005   0.000   0.000   0.019  -0.000
 13.432  17.858  -0.000  -0.006   0.000   0.000   0.025  -0.000
 -0.000  -0.000  -4.229   0.000   0.000   8.273  -0.000  -0.000
 -0.005  -0.006   0.000  -4.259   0.000  -0.000   8.318  -0.000
  0.000   0.000   0.000   0.000  -4.229  -0.000  -0.000   8.273
  0.000   0.000   8.273  -0.000  -0.000 -18.312   0.000   0.000
  0.019   0.025  -0.000   8.318  -0.000   0.000 -18.377   0.000
 -0.000  -0.000  -0.000  -0.000   8.273   0.000   0.000 -18.312
 total augmentation occupancy for first ion, spin component:           1
  8.563  -3.825   0.000  -1.189   0.000   0.000  -0.224   0.000
 -3.825   1.834   0.000   0.765  -0.000   0.000   0.136   0.000
  0.000   0.000   1.173   0.000   0.000   0.072   0.000   0.000
 -1.189   0.765   0.000   2.363  -0.000   0.000   0.247   0.000
  0.000  -0.000   0.000  -0.000   1.177   0.000  -0.000   0.073
  0.000   0.000   0.072   0.000   0.000   0.004   0.000   0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      0.0210: real time      0.0211
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.0211: real time      0.0212
    STRESS:  cpu time      0.4663: real time      0.4689
    FORCOR:  cpu time      0.0203: real time      0.0204
    FORHAR:  cpu time      0.0066: real time      0.0066
    MIXING:  cpu time      0.0018: real time      0.0018
    OFIELD:  cpu time      0.0000: real time      0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.41566

 E6    (eV) :    -0.3115
 E8    (eV) :    -0.1041
 % E8        : 25.05
    FORVDW:  cpu time      0.0313: real time      0.0315

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.94130    21.94130    21.94130
  Ewald    -365.34066  -345.36812   247.00546    -0.00000     0.00000    -0.00000
  Hartree    48.52458    61.35454   225.73521    -0.00000    -0.00000    -0.00000
  E(xc)     -78.37549   -78.32896   -75.39793     0.00000     0.00000     0.00000
  Local      50.28276    17.50402  -670.33830    -0.00000     0.00000    -0.00000
  n-local   -27.87896   -27.88643   -38.58800    -0.03372     0.00113    -0.02022
  augment     1.19570     1.20013     1.06775    -0.00000    -0.00000     0.00000
  Kinetic   350.17690   350.10560   289.02775     0.32358     0.03263    -0.01158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.52744    -0.51717    -0.46066    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00131     0.00490    -0.00742     0.00000     0.00000     0.00000
  in kB      -0.02587     0.09671    -0.14650     0.00000     0.00000     0.00000
  external pressure =       -0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :       81.17
      direct lattice vectors                 reciprocal lattice vectors
     4.018685376  0.000000000  0.000000000     0.248837594  0.000000000  0.000000000
     0.000000000  4.756352962  0.000000000     0.000000000  0.210245120  0.000000000
     0.000000000  0.000000000  4.246339154     0.000000000  0.000000000  0.235496969

  length of vectors
     4.018685376  4.756352962  4.246339154     0.248837594  0.210245120  0.235496969


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.277E-14 -.889E-15 -.133E+03   0.146E-15 -.399E-15 0.140E+03   0.225E-17 -.653E-19 -.686E+01   -.104E-14 0.721E-15 0.163E-04
   0.417E-13 -.158E-12 -.133E+03   -.115E-14 0.150E-14 0.140E+03   0.711E-18 -.404E-19 -.686E+01   -.122E-13 0.884E-14 0.163E-04
   -.112E-15 0.857E-14 -.325E+02   0.161E-15 -.113E-14 0.385E+02   -.229E-21 -.114E-22 -.603E+01   0.226E-15 0.847E-16 0.284E-05
   0.809E-14 -.397E-13 -.325E+02   -.379E-16 0.214E-16 0.385E+02   0.178E-20 0.147E-21 -.603E+01   -.169E-14 0.504E-15 0.284E-05
   -.984E-15 -.305E-13 0.141E+03   0.746E-15 -.143E-14 -.179E+03   -.138E-17 -.246E-18 0.372E+02   -.161E-13 -.100E-14 -.493E-05
   0.633E-13 -.324E-12 0.141E+03   0.845E-16 0.141E-14 -.179E+03   0.511E-17 -.256E-18 0.372E+02   -.341E-13 0.142E-14 -.493E-05
 -----------------------------------------------------------------------------------------------
   0.115E-12 -.544E-12 -.487E+02   -.508E-16 -.313E-16 0.000E+00   0.668E-17 -.608E-18 0.487E+02   -.650E-13 0.106E-13 0.285E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.06172        -0.000000     -0.000000     -0.002496
      2.00934      2.37818      2.18489        -0.000000     -0.000000     -0.002496
     -0.00000     -0.00000      1.15413         0.000000      0.000000      0.000622
      2.00934      2.37818      3.27730         0.000000      0.000000      0.000622
     -0.00000     -0.00000      3.14812         0.000000     -0.000000      0.001874
      2.00934      2.37818      1.02495         0.000000      0.000000      0.001874
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000419


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -40.40234079 eV

  energy  without entropy=      -40.40234079  energy(sigma->0) =      -40.40234079
 
 d Force = 0.1285577E-06[-0.217E-06, 0.474E-06]  d Energy = 0.9598226E-07 0.326E-07
 d Force = 0.1575203E-01[ 0.158E-01, 0.158E-01]  d Ewald  = 0.1586274E-01-0.111E-03


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


    POTLOK:  cpu time      0.0203: real time      0.0205


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.293E-06   g(Stress)= 0.195E-06

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4280
 eigenvalue spectrum of G is  0.3576  2.4984


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


    WAVPRE:  cpu time      0.0090: real time      0.0301
    FEWALD:  cpu time      0.0002: real time      0.0002
    GENKIN:  cpu time      0.0111: real time      0.0114
    ORTHCH:  cpu time      0.0119: real time      0.0119
     LOOP+:  cpu time      1.4554: real time      1.4889


--------------------------------------- Ionic step        4  -------------------------------------------




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


    POTLOK:  cpu time      0.0183: real time      0.0187
    SETDIJ:  cpu time      0.0013: real time      0.0013
     EDDAV:  cpu time      0.1306: real time      0.1320
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0222: real time      0.0224
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1736: real time      0.1757

 eigenvalue-minimisations  :   656
 total energy-change (2. order) :-0.1587215E-05  (-0.2346908E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925039 magnetization 

 Broyden mixing:
  rms(total) = 0.94125E-04    rms(broyden)= 0.94122E-04
  rms(prec ) = 0.17379E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94125494
  Ewald energy   TEWEN  =      -463.69785818
  -Hartree energ DENC   =      -335.61492168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35115647
  PAW double counting   =      1806.55756445    -1810.72815209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17576225
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668698 eV

  energy without entropy =      -39.98668698  energy(sigma->0) =      -39.98668698


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




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0184: real time      0.0188
    SETDIJ:  cpu time      0.0020: real time      0.0020
     EDDAV:  cpu time      0.1058: real time      0.1067
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0210
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1484: real time      0.1498

 eigenvalue-minimisations  :   448
 total energy-change (2. order) :-0.7453309E-09  (-0.1022061E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925027 magnetization 

 Broyden mixing:
  rms(total) = 0.53288E-04    rms(broyden)= 0.53288E-04
  rms(prec ) = 0.96909E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8667
  1.8667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94125494
  Ewald energy   TEWEN  =      -463.69785818
  -Hartree energ DENC   =      -335.61668622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35128103
  PAW double counting   =      1806.57206512    -1810.74266757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17410747
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668698 eV

  energy without entropy =      -39.98668698  energy(sigma->0) =      -39.98668698


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




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0189: real time      0.0192
    SETDIJ:  cpu time      0.0007: real time      0.0007
     EDDAV:  cpu time      0.1087: real time      0.1099
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0209: real time      0.0211
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1505: real time      0.1522

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.1258741E-08  (-0.2030552E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925022 magnetization 

 Broyden mixing:
  rms(total) = 0.14548E-04    rms(broyden)= 0.14548E-04
  rms(prec ) = 0.25595E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6625
  1.1293  2.1957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94125494
  Ewald energy   TEWEN  =      -463.69785818
  -Hartree energ DENC   =      -335.61827396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35139822
  PAW double counting   =      1806.59009166    -1810.76070509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17262593
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668698 eV

  energy without entropy =      -39.98668698  energy(sigma->0) =      -39.98668698


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




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


    POTLOK:  cpu time      0.0185: real time      0.0188
    SETDIJ:  cpu time      0.0010: real time      0.0011
     EDDAV:  cpu time      0.1063: real time      0.1074
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0207: real time      0.0210
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1477: real time      0.1495

 eigenvalue-minimisations  :   448
 total energy-change (2. order) : 0.2382080E-08  (-0.2800717E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925016 magnetization 

 Broyden mixing:
  rms(total) = 0.76999E-05    rms(broyden)= 0.76998E-05
  rms(prec ) = 0.12914E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6937
  0.9121  2.0844  2.0844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94125494
  Ewald energy   TEWEN  =      -463.69785818
  -Hartree energ DENC   =      -335.61832270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35140469
  PAW double counting   =      1806.59316426    -1810.76377768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17258368
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668698 eV

  energy without entropy =      -39.98668698  energy(sigma->0) =      -39.98668698


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




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0183: real time      0.0186
    SETDIJ:  cpu time      0.0012: real time      0.0012
     EDDAV:  cpu time      0.1088: real time      0.1097
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1284: real time      0.1296

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.2100705E-08  (-0.6879738E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925016 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94125494
  Ewald energy   TEWEN  =      -463.69785818
  -Hartree energ DENC   =      -335.61811339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35139330
  PAW double counting   =      1806.59407884    -1810.76468924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17278461
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98668698 eV

  energy without entropy =      -39.98668698  energy(sigma->0) =      -39.98668698


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




 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 -56.1895       2 -56.1895       3 -39.8609       4 -39.8609       5 -69.7798
       6 -69.7798
 
 
 
 E-fermi :  -4.2090     XC(G=0):  -7.3602     alpha+bet : -5.2909

 Fermi energy:        -4.2090472725

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0958      2.00000
      2     -18.8353      2.00000
      3     -10.1033      2.00000
      4     -10.0481      2.00000
      5      -6.1411      2.00000
      6      -5.8883      2.00000
      7      -5.5873      2.00000
      8      -5.1600      2.00000
      9      -4.3692      2.00000
     10      -4.2983      2.00000
     11       3.0030      0.00000
     12       3.5048      0.00000
     13       4.5588      0.00000
     14       4.6867      0.00000
     15       5.5069      0.00000
     16       6.7553      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0623      2.00000
      2     -18.8510      2.00000
      3     -10.0878      2.00000
      4     -10.0371      2.00000
      5      -6.1456      2.00000
      6      -5.9414      2.00000
      7      -5.4632      2.00000
      8      -5.1846      2.00000
      9      -4.5336      2.00000
     10      -4.4169      2.00000
     11       3.1507      0.00000
     12       3.4003      0.00000
     13       4.2246      0.00000
     14       4.5116      0.00000
     15       5.8581      0.00000
     16       6.9002      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9827      2.00000
      2     -18.9017      2.00000
      3     -10.0527      2.00000
      4     -10.0294      2.00000
      5      -6.1452      2.00000
      6      -6.0642      2.00000
      7      -5.1369      2.00000
      8      -5.1127      2.00000
      9      -4.8601      2.00000
     10      -4.7352      2.00000
     11       3.3648      0.00000
     12       3.5494      0.00000
     13       3.6688      0.00000
     14       4.0684      0.00000
     15       6.4146      0.00000
     16       6.7311      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0697      2.00000
      2     -18.8589      2.00000
      3     -10.1038      2.00000
      4     -10.0584      2.00000
      5      -6.2141      2.00000
      6      -5.9587      2.00000
      7      -5.3838      2.00000
      8      -5.0883      2.00000
      9      -4.4486      2.00000
     10      -4.3928      2.00000
     11       3.1116      0.00000
     12       3.5939      0.00000
     13       4.4449      0.00000
     14       4.4482      0.00000
     15       5.6793      0.00000
     16       6.6672      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0408      2.00000
      2     -18.8698      2.00000
      3     -10.0838      2.00000
      4     -10.0412      2.00000
      5      -6.1537      2.00000
      6      -5.9922      2.00000
      7      -5.5529      2.00000
      8      -4.9273      2.00000
      9      -4.7840      2.00000
     10      -4.3215      2.00000
     11       3.0251      0.00000
     12       3.6911      0.00000
     13       3.8764      0.00000
     14       4.5989      0.00000
     15       6.0964      0.00000
     16       7.1162      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -18.9733      2.00000
      2     -18.9077      2.00000
      3     -10.0419      2.00000
      4     -10.0217      2.00000
      5      -6.0991      2.00000
      6      -6.0676      2.00000
      7      -5.5653      2.00000
      8      -5.2361      2.00000
      9      -4.6867      2.00000
     10      -4.4537      2.00000
     11       2.9722      0.00000
     12       3.2647      0.00000
     13       4.0124      0.00000
     14       4.3898      0.00000
     15       6.7716      0.00000
     16       7.1160      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -19.0027      2.00000
      2     -18.9220      2.00000
      3     -10.0991      2.00000
      4     -10.0812      2.00000
      5      -6.2302      2.00000
      6      -6.1139      2.00000
      7      -5.0095      2.00000
      8      -4.8968      2.00000
      9      -4.6525      2.00000
     10      -4.6502      2.00000
     11       3.4374      0.00000
     12       3.8375      0.00000
     13       3.9350      0.00000
     14       4.1615      0.00000
     15       6.0585      0.00000
     16       6.4199      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9857      2.00000
      2     -18.9203      2.00000
      3     -10.0714      2.00000
      4     -10.0541      2.00000
      5      -6.1643      2.00000
      6      -6.0994      2.00000
      7      -5.4400      2.00000
      8      -5.1399      2.00000
      9      -4.5914      2.00000
     10      -4.3706      2.00000
     11       3.0714      0.00000
     12       3.3891      0.00000
     13       4.1193      0.00000
     14       4.4699      0.00000
     15       6.6076      0.00000
     16       7.0249      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9503      2.00000
      2     -18.9252      2.00000
      3     -10.0208      2.00000
      4     -10.0123      2.00000
      5      -6.0563      2.00000
      6      -6.0126      2.00000
      7      -5.8044      2.00000
      8      -5.6162      2.00000
      9      -4.3949      2.00000
     10      -4.3134      2.00000
     11       2.7468      0.00000
     12       2.8582      0.00000
     13       4.4395      0.00000
     14       4.5872      0.00000
     15       7.5786      0.00000
     16       8.0409      0.00000

 k-point    10 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0538      2.00000
      2     -18.8414      2.00000
      3     -10.3454      2.00000
      4     -10.3256      2.00000
      5      -5.6661      2.00000
      6      -5.4912      2.00000
      7      -5.4514      2.00000
      8      -5.0595      2.00000
      9      -4.4097      2.00000
     10      -4.3944      2.00000
     11       2.8957      0.00000
     12       3.3554      0.00000
     13       4.1906      0.00000
     14       4.2140      0.00000
     15       5.5757      0.00000
     16       6.3340      0.00000

 k-point    11 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0247      2.00000
      2     -18.8524      2.00000
      3     -10.3331      2.00000
      4     -10.3128      2.00000
      5      -5.6875      2.00000
      6      -5.5439      2.00000
      7      -5.3411      2.00000
      8      -5.0795      2.00000
      9      -4.5457      2.00000
     10      -4.4807      2.00000
     11       2.9810      0.00000
     12       3.1000      0.00000
     13       3.7388      0.00000
     14       4.0468      0.00000
     15       6.0941      0.00000
     16       6.6691      0.00000

 k-point    12 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -18.9569      2.00000
      2     -18.8908      2.00000
      3     -10.3079      2.00000
      4     -10.2975      2.00000
      5      -5.7261      2.00000
      6      -5.6648      2.00000
      7      -5.0579      2.00000
      8      -5.0112      2.00000
      9      -4.8073      2.00000
     10      -4.7259      2.00000
     11       2.8610      0.00000
     12       3.0909      0.00000
     13       3.2435      0.00000
     14       3.6502      0.00000
     15       6.9705      0.00000
     16       7.1622      0.00000

 k-point    13 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0320      2.00000
      2     -18.8600      2.00000
      3     -10.3511      2.00000
      4     -10.3349      2.00000
      5      -5.7785      2.00000
      6      -5.5582      2.00000
      7      -5.2291      2.00000
      8      -4.9978      2.00000
      9      -4.4716      2.00000
     10      -4.4518      2.00000
     11       2.8778      0.00000
     12       3.4102      0.00000
     13       3.8987      0.00000
     14       4.0848      0.00000
     15       5.9001      0.00000
     16       6.5636      0.00000

 k-point    14 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0067      2.00000
      2     -18.8672      2.00000
      3     -10.3327      2.00000
      4     -10.3154      2.00000
      5      -5.7091      2.00000
      6      -5.5948      2.00000
      7      -5.4094      2.00000
      8      -4.8634      2.00000
      9      -4.7378      2.00000
     10      -4.4098      2.00000
     11       2.8874      0.00000
     12       3.2837      0.00000
     13       3.4444      0.00000
     14       4.1026      0.00000
     15       6.3964      0.00000
     16       6.8467      0.00000

 k-point    15 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -18.9489      2.00000
      2     -18.8954      2.00000
      3     -10.2977      2.00000
      4     -10.2882      2.00000
      5      -5.6909      2.00000
      6      -5.6809      2.00000
      7      -5.4043      2.00000
      8      -5.1034      2.00000
      9      -4.6878      2.00000
     10      -4.5207      2.00000
     11       2.7234      0.00000
     12       2.8827      0.00000
     13       3.4997      0.00000
     14       3.8657      0.00000
     15       7.2401      0.00000
     16       7.3461      0.00000

 k-point    16 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9763      2.00000
      2     -18.9105      2.00000
      3     -10.3584      2.00000
      4     -10.3522      2.00000
      5      -5.8060      2.00000
      6      -5.7022      2.00000
      7      -4.9052      2.00000
      8      -4.8356      2.00000
      9      -4.6343      2.00000
     10      -4.6273      2.00000
     11       2.9823      0.00000
     12       3.3541      0.00000
     13       3.5782      0.00000
     14       3.8353      0.00000
     15       6.5499      0.00000
     16       6.8386      0.00000

 k-point    17 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9610      2.00000
      2     -18.9077      2.00000
      3     -10.3296      2.00000
      4     -10.3224      2.00000
      5      -5.7550      2.00000
      6      -5.7006      2.00000
      7      -5.2800      2.00000
      8      -5.0210      2.00000
      9      -4.5987      2.00000
     10      -4.4414      2.00000
     11       2.8691      0.00000
     12       3.0612      0.00000
     13       3.6173      0.00000
     14       3.9485      0.00000
     15       7.0110      0.00000
     16       7.1713      0.00000

 k-point    18 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9298      2.00000
      2     -18.9093      2.00000
      3     -10.2791      2.00000
      4     -10.2748      2.00000
      5      -5.7096      2.00000
      6      -5.6609      2.00000
      7      -5.5682      2.00000
      8      -5.3921      2.00000
      9      -4.4817      2.00000
     10      -4.4297      2.00000
     11       2.6137      0.00000
     12       2.6628      0.00000
     13       3.8734      0.00000
     14       4.0323      0.00000
     15       7.6481      0.00000
     16       7.6833      0.00000

 k-point    19 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9593      2.00000
      2     -18.8770      2.00000
      3     -10.6885      2.00000
      4     -10.6858      2.00000
      5      -5.0989      2.00000
      6      -4.9386      2.00000
      7      -4.8860      2.00000
      8      -4.8131      2.00000
      9      -4.6864      2.00000
     10      -4.5584      2.00000
     11       2.9085      0.00000
     12       3.2398      0.00000
     13       3.3969      0.00000
     14       3.5527      0.00000
     15       5.5411      0.00000
     16       5.6500      0.00000

 k-point    20 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9422      2.00000
      2     -18.8755      2.00000
      3     -10.6758      2.00000
      4     -10.6750      2.00000
      5      -5.0375      2.00000
      6      -5.0333      2.00000
      7      -4.9647      2.00000
      8      -4.7896      2.00000
      9      -4.6956      2.00000
     10      -4.6088      2.00000
     11       2.7882      0.00000
     12       2.8756      0.00000
     13       3.0227      0.00000
     14       3.2720      0.00000
     15       6.1049      0.00000
     16       6.1143      0.00000

 k-point    21 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9064      2.00000
      2     -18.8808      2.00000
      3     -10.6568      2.00000
      4     -10.6562      2.00000
      5      -5.1699      2.00000
      6      -5.1303      2.00000
      7      -4.8838      2.00000
      8      -4.7523      2.00000
      9      -4.7365      2.00000
     10      -4.6761      2.00000
     11       2.2818      0.00000
     12       2.3658      0.00000
     13       2.8684      0.00000
     14       3.0208      0.00000
     15       6.8223      0.00000
     16       6.9026      0.00000

 k-point    22 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9492      2.00000
      2     -18.8826      2.00000
      3     -10.6982      2.00000
      4     -10.6960      2.00000
      5      -5.1682      2.00000
      6      -4.9859      2.00000
      7      -4.8177      2.00000
      8      -4.7826      2.00000
      9      -4.6219      2.00000
     10      -4.5758      2.00000
     11       2.7008      0.00000
     12       3.0726      0.00000
     13       3.2259      0.00000
     14       3.4792      0.00000
     15       5.9666      0.00000
     16       6.0314      0.00000

 k-point    23 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9338      2.00000
      2     -18.8798      2.00000
      3     -10.6780      2.00000
      4     -10.6776      2.00000
      5      -5.1239      2.00000
      6      -5.0255      2.00000
      7      -4.9983      2.00000
      8      -4.7024      2.00000
      9      -4.6899      2.00000
     10      -4.6347      2.00000
     11       2.7509      0.00000
     12       2.8395      0.00000
     13       2.8823      0.00000
     14       3.3016      0.00000
     15       6.3096      0.00000
     16       6.3486      0.00000

 k-point    24 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9024      2.00000
      2     -18.8817      2.00000
      3     -10.6467      2.00000
      4     -10.6458      2.00000
      5      -5.1973      2.00000
      6      -5.1644      2.00000
      7      -4.9567      2.00000
      8      -4.7834      2.00000
      9      -4.7198      2.00000
     10      -4.6958      2.00000
     11       2.4123      0.00000
     12       2.4132      0.00000
     13       2.9091      0.00000
     14       3.1017      0.00000
     15       6.8033      0.00000
     16       6.8808      0.00000

 k-point    25 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9250      2.00000
      2     -18.8995      2.00000
      3     -10.7137      2.00000
      4     -10.7128      2.00000
      5      -5.1920      2.00000
      6      -5.1205      2.00000
      7      -4.7083      2.00000
      8      -4.6643      2.00000
      9      -4.6289      2.00000
     10      -4.5902      2.00000
     11       2.4843      0.00000
     12       2.6192      0.00000
     13       3.2344      0.00000
     14       3.3312      0.00000
     15       6.6163      0.00000
     16       6.6414      0.00000

 k-point    26 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9139      2.00000
      2     -18.8933      2.00000
      3     -10.6818      2.00000
      4     -10.6818      2.00000
      5      -5.1842      2.00000
      6      -5.1344      2.00000
      7      -4.9015      2.00000
      8      -4.7727      2.00000
      9      -4.6281      2.00000
     10      -4.6278      2.00000
     11       2.6553      0.00000
     12       2.6584      0.00000
     13       2.9969      0.00000
     14       3.1857      0.00000
     15       6.6758      0.00000
     16       6.7346      0.00000

 k-point    27 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.8935      2.00000
      2     -18.8856      2.00000
      3     -10.6298      2.00000
      4     -10.6293      2.00000
      5      -5.2654      2.00000
      6      -5.2462      2.00000
      7      -4.9441      2.00000
      8      -4.8485      2.00000
      9      -4.7651      2.00000
     10      -4.7170      2.00000
     11       2.5251      0.00000
     12       2.5705      0.00000
     13       3.0516      0.00000
     14       3.1736      0.00000
     15       6.7827      0.00000
     16       6.8203      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
 10.102  13.432  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.432  17.858  -0.000  -0.006   0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.229  -0.000   0.000   8.273   0.000  -0.000
 -0.005  -0.006  -0.000  -4.259   0.000   0.000   8.318  -0.000
 -0.000   0.000   0.000   0.000  -4.229  -0.000  -0.000   8.273
  0.000   0.000   8.273   0.000  -0.000 -18.312  -0.000   0.000
  0.019   0.025   0.000   8.318  -0.000  -0.000 -18.377   0.000
  0.000   0.000  -0.000  -0.000   8.273   0.000   0.000 -18.312
 total augmentation occupancy for first ion, spin component:           1
  8.563  -3.825   0.000  -1.189   0.000   0.000  -0.224   0.000
 -3.825   1.834   0.000   0.765   0.000   0.000   0.137   0.000
  0.000   0.000   1.173   0.000   0.000   0.072   0.000   0.000
 -1.189   0.765   0.000   2.363  -0.000   0.000   0.247   0.000
  0.000   0.000   0.000  -0.000   1.177   0.000   0.000   0.073
  0.000   0.000   0.072   0.000   0.000   0.004   0.000   0.000
 -0.224   0.137   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      0.0211: real time      0.0212
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.0206: real time      0.0207
    STRESS:  cpu time      0.4659: real time      0.4681
    FORCOR:  cpu time      0.0203: real time      0.0204
    FORHAR:  cpu time      0.0064: real time      0.0064
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.41565

 E6    (eV) :    -0.3115
 E8    (eV) :    -0.1041
 % E8        : 25.05
    FORVDW:  cpu time      0.0314: real time      0.0315

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.94125    21.94125    21.94125
  Ewald    -365.34415  -345.36904   247.01451     0.00000     0.00000    -0.00000
  Hartree    48.52362    61.35544   225.73913    -0.00000    -0.00000    -0.00000
  E(xc)     -78.37567   -78.32913   -75.39807    -0.00000     0.00000     0.00000
  Local      50.28685    17.50369  -670.34939    -0.00000    -0.00000     0.00000
  n-local   -27.87920   -27.88667   -38.58840    -0.03372     0.00113    -0.02022
  augment     1.19571     1.20014     1.06771     0.00000     0.00000    -0.00000
  Kinetic   350.17769   350.10637   289.02914     0.32355     0.03262    -0.01160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.52744    -0.51718    -0.46066     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00132     0.00487    -0.00478     0.00000     0.00000     0.00000
  in kB      -0.02608     0.09617    -0.09444     0.00000     0.00000     0.00000
  external pressure =       -0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :       81.17
      direct lattice vectors                 reciprocal lattice vectors
     4.018668818  0.000000000  0.000000000     0.248838619  0.000000000  0.000000000
     0.000000000  4.756429662  0.000000000     0.000000000  0.210241730  0.000000000
     0.000000000  0.000000000  4.246296460     0.000000000  0.000000000  0.235499337

  length of vectors
     4.018668818  4.756429662  4.246296460     0.248838619  0.210241730  0.235499337


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.123E-14 0.117E-14 -.133E+03   -.341E-15 -.677E-15 0.140E+03   -.239E-17 0.920E-19 -.686E+01   -.252E-14 -.311E-14 0.125E-04
   0.447E-13 0.217E-12 -.133E+03   0.861E-15 0.158E-14 0.140E+03   0.107E-17 0.129E-19 -.686E+01   -.145E-13 -.682E-14 0.125E-04
   -.341E-15 -.102E-13 -.325E+02   0.451E-15 -.513E-15 0.385E+02   0.735E-21 0.425E-20 -.603E+01   0.266E-15 0.154E-14 0.196E-06
   0.796E-14 0.571E-13 -.325E+02   0.568E-15 -.951E-16 0.385E+02   -.419E-20 -.488E-20 -.603E+01   -.191E-14 0.141E-14 0.196E-06
   -.354E-14 -.360E-13 0.141E+03   -.180E-14 -.118E-14 -.179E+03   0.161E-17 0.478E-19 0.372E+02   -.438E-14 -.777E-14 -.318E-05
   0.703E-13 0.413E-12 0.141E+03   0.784E-15 0.849E-15 -.179E+03   0.163E-17 0.495E-19 0.372E+02   -.253E-13 -.194E-13 -.318E-05
 -----------------------------------------------------------------------------------------------
   0.120E-12 0.643E-12 -.487E+02   0.526E-15 -.426E-16 0.000E+00   0.192E-17 0.202E-18 0.487E+02   -.483E-13 -.342E-13 0.191E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000      0.00000      0.06171        -0.000000     -0.000000     -0.001582
      2.00933      2.37821      2.18486         0.000000     -0.000000     -0.001582
      0.00000     -0.00000      1.15413        -0.000000      0.000000      0.000677
      2.00933      2.37821      3.27727         0.000000     -0.000000      0.000677
      0.00000     -0.00000      3.14808         0.000000      0.000000      0.000904
      2.00933      2.37821      1.02493        -0.000000      0.000000      0.000904
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000424


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -40.40234095 eV

  energy  without entropy=      -40.40234095  energy(sigma->0) =      -40.40234095
 
 d Force = 0.4247315E-08[ 0.785E-08, 0.641E-09]  d Energy = 0.1582040E-06-0.154E-06
 d Force = 0.1896616E-02[ 0.190E-02, 0.190E-02]  d Ewald  =-0.4650953E-02 0.655E-02


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


    POTLOK:  cpu time      0.0203: real time      0.0204


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.109E-06   g(Stress)= 0.117E-06

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5173
 eigenvalue spectrum of G is  1.5173


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


    WAVPRE:  cpu time      0.0089: real time      0.0318
    FEWALD:  cpu time      0.0001: real time      0.0001
    GENKIN:  cpu time      0.0109: real time      0.0111
    ORTHCH:  cpu time      0.0108: real time      0.0108
     LOOP+:  cpu time      1.3939: real time      1.4285


--------------------------------------- Ionic step        5  -------------------------------------------




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


    POTLOK:  cpu time      0.0201: real time      0.0204
    SETDIJ:  cpu time      0.0004: real time      0.0004
     EDDAV:  cpu time      0.1523: real time      0.1540
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0207: real time      0.0210
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1948: real time      0.1971

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.6001476E-05  (-0.1253300E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925189 magnetization 

 Broyden mixing:
  rms(total) = 0.20373E-03    rms(broyden)= 0.20373E-03
  rms(prec ) = 0.38244E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94103934
  Ewald energy   TEWEN  =      -463.69071241
  -Hartree energ DENC   =      -335.61731490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35103268
  PAW double counting   =      1806.59389136    -1810.76450209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.18015832
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98669298 eV

  energy without entropy =      -39.98669298  energy(sigma->0) =      -39.98669298


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




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0202: real time      0.0205
    SETDIJ:  cpu time      0.0008: real time      0.0008
     EDDAV:  cpu time      0.1097: real time      0.1107
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0210: real time      0.0211
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1530: real time      0.1544

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.6598736E-07  (-0.1385593E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925111 magnetization 

 Broyden mixing:
  rms(total) = 0.11146E-03    rms(broyden)= 0.11146E-03
  rms(prec ) = 0.20747E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8391
  1.8391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94103934
  Ewald energy   TEWEN  =      -463.69071241
  -Hartree energ DENC   =      -335.62135324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35131414
  PAW double counting   =      1806.60530387    -1810.77594215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17637383
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98669292 eV

  energy without entropy =      -39.98669292  energy(sigma->0) =      -39.98669292


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




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0192: real time      0.0195
    SETDIJ:  cpu time      0.0006: real time      0.0006
     EDDAV:  cpu time      0.1078: real time      0.1088
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0208: real time      0.0210
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1496: real time      0.1511

 eigenvalue-minimisations  :   456
 total energy-change (2. order) : 0.2137415E-07  (-0.7507810E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925102 magnetization 

 Broyden mixing:
  rms(total) = 0.29329E-04    rms(broyden)= 0.29328E-04
  rms(prec ) = 0.55837E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5454
  0.9822  2.1085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94103934
  Ewald energy   TEWEN  =      -463.69071241
  -Hartree energ DENC   =      -335.62411563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35151849
  PAW double counting   =      1806.62042186    -1810.79106578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17381012
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98669289 eV

  energy without entropy =      -39.98669289  energy(sigma->0) =      -39.98669289


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




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0185: real time      0.0188
    SETDIJ:  cpu time      0.0010: real time      0.0010
     EDDAV:  cpu time      0.1050: real time      0.1060
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0210: real time      0.0212
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      0.1468: real time      0.1483

 eigenvalue-minimisations  :   440
 total energy-change (2. order) : 0.6013693E-08  (-0.1016677E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925076 magnetization 

 Broyden mixing:
  rms(total) = 0.13596E-04    rms(broyden)= 0.13596E-04
  rms(prec ) = 0.26623E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6497
  0.8647  2.0876  1.9967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94103934
  Ewald energy   TEWEN  =      -463.69071241
  -Hartree energ DENC   =      -335.62434394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35154066
  PAW double counting   =      1806.62340497    -1810.79404657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17360629
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98669289 eV

  energy without entropy =      -39.98669289  energy(sigma->0) =      -39.98669289


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




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


    POTLOK:  cpu time      0.0185: real time      0.0188
    SETDIJ:  cpu time      0.0011: real time      0.0011
     EDDAV:  cpu time      0.1017: real time      0.1030
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      0.1214: real time      0.1230

 eigenvalue-minimisations  :   432
 total energy-change (2. order) : 0.3201308E-08  (-0.2583359E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.5925076 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        21.94103934
  Ewald energy   TEWEN  =      -463.69071241
  -Hartree energ DENC   =      -335.62388036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        71.35151503
  PAW double counting   =      1806.62588094    -1810.79651188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -178.17405490
  atomic energy  EATOM  =       848.38003137
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.98669289 eV

  energy without entropy =      -39.98669289  energy(sigma->0) =      -39.98669289


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




 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 -56.1895       2 -56.1895       3 -39.8608       4 -39.8608       5 -69.7798
       6 -69.7798
 
 
 
 E-fermi :  -4.2092     XC(G=0):  -7.3601     alpha+bet : -5.2909

 Fermi energy:        -4.2091714007

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0959      2.00000
      2     -18.8355      2.00000
      3     -10.1032      2.00000
      4     -10.0480      2.00000
      5      -6.1412      2.00000
      6      -5.8885      2.00000
      7      -5.5875      2.00000
      8      -5.1601      2.00000
      9      -4.3694      2.00000
     10      -4.2984      2.00000
     11       3.0031      0.00000
     12       3.5050      0.00000
     13       4.5589      0.00000
     14       4.6867      0.00000
     15       5.5067      0.00000
     16       6.7555      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -19.0624      2.00000
      2     -18.8512      2.00000
      3     -10.0877      2.00000
      4     -10.0370      2.00000
      5      -6.1457      2.00000
      6      -5.9415      2.00000
      7      -5.4633      2.00000
      8      -5.1847      2.00000
      9      -4.5338      2.00000
     10      -4.4171      2.00000
     11       3.1508      0.00000
     12       3.4005      0.00000
     13       4.2246      0.00000
     14       4.5116      0.00000
     15       5.8580      0.00000
     16       6.9003      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -18.9829      2.00000
      2     -18.9018      2.00000
      3     -10.0526      2.00000
      4     -10.0293      2.00000
      5      -6.1453      2.00000
      6      -6.0643      2.00000
      7      -5.1370      2.00000
      8      -5.1129      2.00000
      9      -4.8602      2.00000
     10      -4.7353      2.00000
     11       3.3649      0.00000
     12       3.5495      0.00000
     13       3.6689      0.00000
     14       4.0684      0.00000
     15       6.4145      0.00000
     16       6.7311      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0699      2.00000
      2     -18.8590      2.00000
      3     -10.1038      2.00000
      4     -10.0583      2.00000
      5      -6.2142      2.00000
      6      -5.9588      2.00000
      7      -5.3839      2.00000
      8      -5.0883      2.00000
      9      -4.4488      2.00000
     10      -4.3929      2.00000
     11       3.1117      0.00000
     12       3.5941      0.00000
     13       4.4449      0.00000
     14       4.4482      0.00000
     15       5.6791      0.00000
     16       6.6673      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -19.0409      2.00000
      2     -18.8699      2.00000
      3     -10.0837      2.00000
      4     -10.0411      2.00000
      5      -6.1538      2.00000
      6      -5.9923      2.00000
      7      -5.5530      2.00000
      8      -4.9274      2.00000
      9      -4.7841      2.00000
     10      -4.3216      2.00000
     11       3.0252      0.00000
     12       3.6912      0.00000
     13       3.8765      0.00000
     14       4.5989      0.00000
     15       6.0962      0.00000
     16       7.1164      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -18.9734      2.00000
      2     -18.9079      2.00000
      3     -10.0418      2.00000
      4     -10.0216      2.00000
      5      -6.0992      2.00000
      6      -6.0677      2.00000
      7      -5.5654      2.00000
      8      -5.2362      2.00000
      9      -4.6869      2.00000
     10      -4.4539      2.00000
     11       2.9723      0.00000
     12       3.2648      0.00000
     13       4.0125      0.00000
     14       4.3898      0.00000
     15       6.7715      0.00000
     16       7.1160      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -19.0028      2.00000
      2     -18.9222      2.00000
      3     -10.0990      2.00000
      4     -10.0811      2.00000
      5      -6.2302      2.00000
      6      -6.1140      2.00000
      7      -5.0096      2.00000
      8      -4.8969      2.00000
      9      -4.6526      2.00000
     10      -4.6504      2.00000
     11       3.4375      0.00000
     12       3.8377      0.00000
     13       3.9351      0.00000
     14       4.1616      0.00000
     15       6.0584      0.00000
     16       6.4198      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9858      2.00000
      2     -18.9204      2.00000
      3     -10.0713      2.00000
      4     -10.0540      2.00000
      5      -6.1644      2.00000
      6      -6.0995      2.00000
      7      -5.4401      2.00000
      8      -5.1400      2.00000
      9      -4.5915      2.00000
     10      -4.3708      2.00000
     11       3.0716      0.00000
     12       3.3892      0.00000
     13       4.1194      0.00000
     14       4.4699      0.00000
     15       6.6075      0.00000
     16       7.0249      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -18.9504      2.00000
      2     -18.9254      2.00000
      3     -10.0207      2.00000
      4     -10.0122      2.00000
      5      -6.0563      2.00000
      6      -6.0127      2.00000
      7      -5.8045      2.00000
      8      -5.6163      2.00000
      9      -4.3950      2.00000
     10      -4.3135      2.00000
     11       2.7470      0.00000
     12       2.8583      0.00000
     13       4.4395      0.00000
     14       4.5872      0.00000
     15       7.5784      0.00000
     16       8.0408      0.00000

 k-point    10 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0540      2.00000
      2     -18.8415      2.00000
      3     -10.3454      2.00000
      4     -10.3255      2.00000
      5      -5.6661      2.00000
      6      -5.4913      2.00000
      7      -5.4515      2.00000
      8      -5.0595      2.00000
      9      -4.4099      2.00000
     10      -4.3945      2.00000
     11       2.8958      0.00000
     12       3.3556      0.00000
     13       4.1906      0.00000
     14       4.2140      0.00000
     15       5.5756      0.00000
     16       6.3341      0.00000

 k-point    11 :       0.2000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -19.0248      2.00000
      2     -18.8526      2.00000
      3     -10.3330      2.00000
      4     -10.3128      2.00000
      5      -5.6875      2.00000
      6      -5.5440      2.00000
      7      -5.3412      2.00000
      8      -5.0796      2.00000
      9      -4.5458      2.00000
     10      -4.4808      2.00000
     11       2.9810      0.00000
     12       3.1001      0.00000
     13       3.7388      0.00000
     14       4.0468      0.00000
     15       6.0940      0.00000
     16       6.6692      0.00000

 k-point    12 :       0.4000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -18.9570      2.00000
      2     -18.8909      2.00000
      3     -10.3079      2.00000
      4     -10.2974      2.00000
      5      -5.7261      2.00000
      6      -5.6648      2.00000
      7      -5.0580      2.00000
      8      -5.0113      2.00000
      9      -4.8074      2.00000
     10      -4.7260      2.00000
     11       2.8610      0.00000
     12       3.0909      0.00000
     13       3.2435      0.00000
     14       3.6502      0.00000
     15       6.9705      0.00000
     16       7.1623      0.00000

 k-point    13 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0321      2.00000
      2     -18.8601      2.00000
      3     -10.3511      2.00000
      4     -10.3349      2.00000
      5      -5.7785      2.00000
      6      -5.5582      2.00000
      7      -5.2292      2.00000
      8      -4.9979      2.00000
      9      -4.4717      2.00000
     10      -4.4519      2.00000
     11       2.8779      0.00000
     12       3.4104      0.00000
     13       3.8987      0.00000
     14       4.0848      0.00000
     15       5.9000      0.00000
     16       6.5637      0.00000

 k-point    14 :       0.2000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -19.0068      2.00000
      2     -18.8673      2.00000
      3     -10.3327      2.00000
      4     -10.3153      2.00000
      5      -5.7092      2.00000
      6      -5.5948      2.00000
      7      -5.4095      2.00000
      8      -4.8635      2.00000
      9      -4.7379      2.00000
     10      -4.4100      2.00000
     11       2.8875      0.00000
     12       3.2838      0.00000
     13       3.4445      0.00000
     14       4.1026      0.00000
     15       6.3963      0.00000
     16       6.8468      0.00000

 k-point    15 :       0.4000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -18.9491      2.00000
      2     -18.8956      2.00000
      3     -10.2976      2.00000
      4     -10.2882      2.00000
      5      -5.6909      2.00000
      6      -5.6810      2.00000
      7      -5.4044      2.00000
      8      -5.1035      2.00000
      9      -4.6879      2.00000
     10      -4.5208      2.00000
     11       2.7234      0.00000
     12       2.8828      0.00000
     13       3.4997      0.00000
     14       3.8657      0.00000
     15       7.2401      0.00000
     16       7.3463      0.00000

 k-point    16 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9764      2.00000
      2     -18.9107      2.00000
      3     -10.3584      2.00000
      4     -10.3521      2.00000
      5      -5.8061      2.00000
      6      -5.7022      2.00000
      7      -4.9054      2.00000
      8      -4.8357      2.00000
      9      -4.6344      2.00000
     10      -4.6274      2.00000
     11       2.9823      0.00000
     12       3.3542      0.00000
     13       3.5783      0.00000
     14       3.8353      0.00000
     15       6.5498      0.00000
     16       6.8386      0.00000

 k-point    17 :       0.2000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9611      2.00000
      2     -18.9078      2.00000
      3     -10.3296      2.00000
      4     -10.3223      2.00000
      5      -5.7550      2.00000
      6      -5.7007      2.00000
      7      -5.2801      2.00000
      8      -5.0211      2.00000
      9      -4.5988      2.00000
     10      -4.4416      2.00000
     11       2.8692      0.00000
     12       3.0613      0.00000
     13       3.6173      0.00000
     14       3.9485      0.00000
     15       7.0109      0.00000
     16       7.1714      0.00000

 k-point    18 :       0.4000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -18.9299      2.00000
      2     -18.9094      2.00000
      3     -10.2790      2.00000
      4     -10.2748      2.00000
      5      -5.7096      2.00000
      6      -5.6609      2.00000
      7      -5.5683      2.00000
      8      -5.3922      2.00000
      9      -4.4819      2.00000
     10      -4.4298      2.00000
     11       2.6138      0.00000
     12       2.6629      0.00000
     13       3.8733      0.00000
     14       4.0322      0.00000
     15       7.6482      0.00000
     16       7.6833      0.00000

 k-point    19 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9594      2.00000
      2     -18.8772      2.00000
      3     -10.6885      2.00000
      4     -10.6859      2.00000
      5      -5.0990      2.00000
      6      -4.9386      2.00000
      7      -4.8860      2.00000
      8      -4.8131      2.00000
      9      -4.6865      2.00000
     10      -4.5585      2.00000
     11       2.9084      0.00000
     12       3.2399      0.00000
     13       3.3969      0.00000
     14       3.5527      0.00000
     15       5.5411      0.00000
     16       5.6501      0.00000

 k-point    20 :       0.2000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9423      2.00000
      2     -18.8756      2.00000
      3     -10.6758      2.00000
      4     -10.6750      2.00000
      5      -5.0374      2.00000
      6      -5.0334      2.00000
      7      -4.9647      2.00000
      8      -4.7896      2.00000
      9      -4.6957      2.00000
     10      -4.6089      2.00000
     11       2.7882      0.00000
     12       2.8756      0.00000
     13       3.0227      0.00000
     14       3.2719      0.00000
     15       6.1049      0.00000
     16       6.1144      0.00000

 k-point    21 :       0.4000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -18.9065      2.00000
      2     -18.8809      2.00000
      3     -10.6568      2.00000
      4     -10.6562      2.00000
      5      -5.1699      2.00000
      6      -5.1304      2.00000
      7      -4.8839      2.00000
      8      -4.7524      2.00000
      9      -4.7366      2.00000
     10      -4.6762      2.00000
     11       2.2818      0.00000
     12       2.3657      0.00000
     13       2.8684      0.00000
     14       3.0207      0.00000
     15       6.8224      0.00000
     16       6.9026      0.00000

 k-point    22 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9493      2.00000
      2     -18.8827      2.00000
      3     -10.6982      2.00000
      4     -10.6960      2.00000
      5      -5.1682      2.00000
      6      -4.9859      2.00000
      7      -4.8178      2.00000
      8      -4.7826      2.00000
      9      -4.6220      2.00000
     10      -4.5759      2.00000
     11       2.7008      0.00000
     12       3.0726      0.00000
     13       3.2260      0.00000
     14       3.4792      0.00000
     15       5.9666      0.00000
     16       6.0315      0.00000

 k-point    23 :       0.2000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9339      2.00000
      2     -18.8799      2.00000
      3     -10.6780      2.00000
      4     -10.6776      2.00000
      5      -5.1240      2.00000
      6      -5.0255      2.00000
      7      -4.9983      2.00000
      8      -4.7025      2.00000
      9      -4.6900      2.00000
     10      -4.6347      2.00000
     11       2.7509      0.00000
     12       2.8395      0.00000
     13       2.8823      0.00000
     14       3.3015      0.00000
     15       6.3097      0.00000
     16       6.3486      0.00000

 k-point    24 :       0.4000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -18.9025      2.00000
      2     -18.8818      2.00000
      3     -10.6467      2.00000
      4     -10.6458      2.00000
      5      -5.1974      2.00000
      6      -5.1645      2.00000
      7      -4.9567      2.00000
      8      -4.7835      2.00000
      9      -4.7199      2.00000
     10      -4.6959      2.00000
     11       2.4122      0.00000
     12       2.4132      0.00000
     13       2.9091      0.00000
     14       3.1016      0.00000
     15       6.8034      0.00000
     16       6.8809      0.00000

 k-point    25 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9251      2.00000
      2     -18.8996      2.00000
      3     -10.7137      2.00000
      4     -10.7128      2.00000
      5      -5.1920      2.00000
      6      -5.1205      2.00000
      7      -4.7084      2.00000
      8      -4.6643      2.00000
      9      -4.6290      2.00000
     10      -4.5902      2.00000
     11       2.4843      0.00000
     12       2.6192      0.00000
     13       3.2345      0.00000
     14       3.3312      0.00000
     15       6.6163      0.00000
     16       6.6414      0.00000

 k-point    26 :       0.2000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.9140      2.00000
      2     -18.8934      2.00000
      3     -10.6818      2.00000
      4     -10.6818      2.00000
      5      -5.1842      2.00000
      6      -5.1344      2.00000
      7      -4.9015      2.00000
      8      -4.7728      2.00000
      9      -4.6282      2.00000
     10      -4.6279      2.00000
     11       2.6553      0.00000
     12       2.6584      0.00000
     13       2.9968      0.00000
     14       3.1857      0.00000
     15       6.6759      0.00000
     16       6.7346      0.00000

 k-point    27 :       0.4000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -18.8936      2.00000
      2     -18.8857      2.00000
      3     -10.6298      2.00000
      4     -10.6293      2.00000
      5      -5.2655      2.00000
      6      -5.2463      2.00000
      7      -4.9440      2.00000
      8      -4.8485      2.00000
      9      -4.7652      2.00000
     10      -4.7171      2.00000
     11       2.5250      0.00000
     12       2.5704      0.00000
     13       3.0516      0.00000
     14       3.1736      0.00000
     15       6.7828      0.00000
     16       6.8203      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
 10.102  13.432  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.432  17.858  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.229  -0.000  -0.000   8.273   0.000   0.000
 -0.005  -0.006  -0.000  -4.259   0.000   0.000   8.318  -0.000
 -0.000  -0.000  -0.000   0.000  -4.229   0.000  -0.000   8.273
  0.000   0.000   8.273   0.000   0.000 -18.312  -0.000  -0.000
  0.019   0.025   0.000   8.318  -0.000  -0.000 -18.377   0.000
  0.000   0.000   0.000  -0.000   8.273  -0.000   0.000 -18.312
 total augmentation occupancy for first ion, spin component:           1
  8.564  -3.826   0.000  -1.189   0.000   0.000  -0.224   0.000
 -3.826   1.834   0.000   0.765  -0.000   0.000   0.137   0.000
  0.000   0.000   1.173   0.000  -0.000   0.072   0.000   0.000
 -1.189   0.765   0.000   2.363  -0.000   0.000   0.247   0.000
  0.000   0.000  -0.000  -0.000   1.177   0.000   0.000   0.073
  0.000   0.000   0.072   0.000   0.000   0.004   0.000   0.000
 -0.224   0.137   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.004


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


    CHARGE:  cpu time      0.0212: real time      0.0213
    FORLOC:  cpu time      0.0022: real time      0.0022
    FORNL :  cpu time      0.0202: real time      0.0204
    STRESS:  cpu time      0.4658: real time      0.4682
    FORCOR:  cpu time      0.0203: real time      0.0204
    FORHAR:  cpu time      0.0065: real time      0.0066
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000

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

         DFTD3 V3.0 Rev 1        
 Edisp (eV)   -0.41565

 E6    (eV) :    -0.3115
 E8    (eV) :    -0.1041
 % E8        : 25.05
    FORVDW:  cpu time      0.0313: real time      0.0315

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    21.94104    21.94104    21.94104
  Ewald    -365.35016  -345.36940   247.02802     0.00000    -0.00000    -0.00000
  Hartree    48.52109    61.35689   225.74604    -0.00000    -0.00000    -0.00000
  E(xc)     -78.37582   -78.32927   -75.39814     0.00000    -0.00000    -0.00000
  Local      50.29528    17.50249  -670.36811    -0.00000     0.00000     0.00000
  n-local   -27.87933   -27.88679   -38.58869    -0.03371     0.00113    -0.02022
  augment     1.19572     1.20014     1.06767     0.00000    -0.00000     0.00000
  Kinetic   350.17827   350.10687   289.03025     0.32349     0.03261    -0.01163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.52743    -0.51718    -0.46065     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.00134     0.00479    -0.00258     0.00000     0.00000     0.00000
  in kB      -0.02650     0.09463    -0.05089     0.00000     0.00000     0.00000
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :       81.17
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
     4.018630062  4.756604528  4.246223031     0.248841019  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E-14 -.388E-13 -.133E+03   -.179E-14 -.150E-14 0.140E+03   0.776E-19 0.110E-18 -.686E+01   -.233E-14 -.568E-14 0.400E-04
   0.411E-13 0.148E-12 -.133E+03   -.716E-15 0.222E-14 0.140E+03   0.820E-19 0.125E-18 -.686E+01   -.963E-14 -.715E-14 0.400E-04
   -.165E-16 -.100E-13 -.325E+02   -.550E-15 -.199E-15 0.385E+02   -.260E-20 0.685E-21 -.603E+01   0.857E-15 0.753E-15 -.120E-06
   0.781E-14 0.805E-13 -.325E+02   -.214E-15 0.459E-15 0.385E+02   0.636E-20 0.594E-21 -.603E+01   -.192E-15 0.493E-15 -.120E-06
   -.203E-14 0.712E-14 0.141E+03   0.464E-14 -.146E-14 -.179E+03   0.384E-17 -.181E-18 0.372E+02   -.997E-14 -.227E-14 -.684E-05
   0.684E-13 0.347E-12 0.141E+03   -.141E-14 0.320E-15 -.179E+03   0.349E-17 -.137E-18 0.372E+02   -.211E-13 -.520E-14 -.684E-05
 -----------------------------------------------------------------------------------------------
   0.118E-12 0.534E-12 -.487E+02   -.368E-16 -.159E-15 0.284E-13   0.750E-17 -.819E-19 0.487E+02   -.423E-13 -.191E-13 0.660E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00000     -0.00000      0.06171        -0.000000     -0.000000     -0.000353
      2.00932      2.37830      2.18482         0.000000     -0.000000     -0.000353
     -0.00000      0.00000      1.15413         0.000000      0.000000      0.000444
      2.00932      2.37830      3.27724         0.000000      0.000000      0.000444
      0.00000      0.00000      3.14801        -0.000000     -0.000000     -0.000091
      2.00932      2.37830      1.02490         0.000000      0.000000     -0.000091
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000378


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -40.40234123 eV

  energy  without entropy=      -40.40234123  energy(sigma->0) =      -40.40234123
 
 d Force = 0.2313926E-07[ 0.277E-07, 0.185E-07]  d Energy = 0.2792079E-06-0.256E-06
 d Force = 0.6299327E-02[ 0.630E-02, 0.630E-02]  d Ewald  =-0.7145771E-02 0.134E-01


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


    POTLOK:  cpu time      0.0206: real time      0.0207


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.956E-08   g(Stress)= 0.758E-07

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1533
 eigenvalue spectrum of G is  3.1533


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time      1.4336: real time      1.5098
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    52355. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      13305. kBytes
   fftplans  :       2589. kBytes
   grid      :       4254. kBytes
   one-center:          9. kBytes
   wavefun   :       2198. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       12.289
                            User time (sec):       10.799
                          System time (sec):        1.490
                         Elapsed time (sec):       18.205
  
                   Maximum memory used (kb):      342236.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        41936
                          Major page faults:          486
                 Voluntary context switches:         2392
