 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:06:39
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  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:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.706-  17 1.09  29 1.16
   2  0.500  0.500  0.541-  15 1.09  35 1.16
   3  0.000  0.000  0.508-  16 1.09  30 1.16
   4  0.500  0.500  0.475-  19 1.09  27 1.16
   5  0.000  0.000  0.574-  13 1.09  28 1.16
   6  0.000  0.000  0.640-  23 1.09  25 1.16
   7  0.500  0.500  0.673-  22 1.09  36 1.16
   8  0.000  0.000  0.442-  20 1.09  32 1.16
   9  0.500  0.500  0.607-  14 1.09  26 1.16
  10  0.000  0.000  0.376-  18 1.09  34 1.16
  11  0.500  0.500  0.343-  21 1.09  33 1.16
  12  0.500  0.500  0.409-  24 1.09  31 1.16
  13  0.000  0.000  0.591-   5 1.09
  14  0.500  0.500  0.624-   9 1.09
  15  0.500  0.500  0.558-   2 1.09
  16  0.000  0.000  0.525-   3 1.09
  17  0.000  0.000  0.723-   1 1.09
  18  0.000  0.000  0.393-  10 1.09
  19  0.500  0.500  0.492-   4 1.09
  20  0.000  0.000  0.459-   8 1.09
  21  0.500  0.500  0.360-  11 1.09
  22  0.500  0.500  0.690-   7 1.09
  23  0.000  0.000  0.657-   6 1.09
  24  0.500  0.500  0.426-  12 1.09
  25  0.000  0.000  0.622-   6 1.16
  26  0.500  0.500  0.589-   9 1.16
  27  0.500  0.500  0.457-   4 1.16
  28  0.000  0.000  0.556-   5 1.16
  29  0.000  0.000  0.688-   1 1.16
  30  0.000  0.000  0.490-   3 1.16
  31  0.500  0.500  0.391-  12 1.16
  32  0.000  0.000  0.424-   8 1.16
  33  0.500  0.500  0.325-  11 1.16
  34  0.000  0.000  0.358-  10 1.16
  35  0.500  0.500  0.523-   2 1.16
  36  0.500  0.500  0.655-   7 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.1836383181
 C/A-ratio  =    16.0369694566
  
  Lattice vectors:
  
 A1 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  64.4466475629)


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

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  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:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  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     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1231.8999

  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 64.446647563     0.000000000  0.000000000  0.015516711

  length of vectors
     4.018630062  4.756604528 64.446647563     0.248841019  0.210234001  0.015516711

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.705658710
     0.500000000  0.500000000  0.540940172
     0.000000000  0.000000000  0.507996464
     0.500000000  0.500000000  0.475052757
     0.000000000  0.000000000  0.573883879
     0.000000000  0.000000000  0.639771295
     0.500000000  0.500000000  0.672715002
     0.000000000  0.000000000  0.442109049
     0.500000000  0.500000000  0.606827587
     0.000000000  0.000000000  0.376221634
     0.500000000  0.500000000  0.343277926
     0.500000000  0.500000000  0.409165341
     0.000000000  0.000000000  0.590834659
     0.500000000  0.500000000  0.623778366
     0.500000000  0.500000000  0.557890951
     0.000000000  0.000000000  0.524947243
     0.000000000  0.000000000  0.722609489
     0.000000000  0.000000000  0.393172413
     0.500000000  0.500000000  0.492003536
     0.000000000  0.000000000  0.459059828
     0.500000000  0.500000000  0.360228705
     0.500000000  0.500000000  0.689665782
     0.000000000  0.000000000  0.656722074
     0.500000000  0.500000000  0.426116121
     0.000000000  0.000000000  0.621773109
     0.500000000  0.500000000  0.588829401
     0.500000000  0.500000000  0.457054571
     0.000000000  0.000000000  0.555885694
     0.000000000  0.000000000  0.687660524
     0.000000000  0.000000000  0.489998278
     0.500000000  0.500000000  0.391167155
     0.000000000  0.000000000  0.424110863
     0.500000000  0.500000000  0.325279740
     0.000000000  0.000000000  0.358223448
     0.500000000  0.500000000  0.522941986
     0.500000000  0.500000000  0.654716817

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.015516711     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.015516711

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 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
 
 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  0.042047  0.000000      2.000000
  0.049768  0.042047  0.000000      4.000000
  0.099536  0.042047  0.000000      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.049768  0.084094  0.000000      4.000000
  0.099536  0.084094  0.000000      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=     80
   number of dos      NEDOS =    301   number of ions     NIONS =     36
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12473
   dimension x,y,z NGX =    40 NGY =   48 NGZ =  640
   dimension x,y,z NGXF=    80 NGYF=   96 NGZF= 1280
   support grid    NGXF=    80 NGYF=   96 NGZF= 1280
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.78, 16.51 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.55, 33.02 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 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 11.64157.64*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; 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 = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+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 =     120.0000    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  =   0.02  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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.31E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      34.22       230.92
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.753257  1.423450  7.719902  0.567397
  Thomas-Fermi vector in A             =   1.850656
 
 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 =      T    correct potential (dipole corrections)
   IDIPOL =      3    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


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           20
 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  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     1231.90
      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 64.446647563     0.000000000  0.000000000  0.015516711

  length of vectors
     4.018630062  4.756604528 64.446647563     0.248841019  0.210234001  0.015516711


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1231.90
      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 64.446647563     0.000000000  0.000000000  0.015516711

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.04976820  0.04204680  0.00000000       0.160
   0.09953641  0.04204680  0.00000000       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.04976820  0.08409360  0.00000000       0.160
   0.09953641  0.08409360  0.00000000       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.70565871
   0.50000000  0.50000000  0.54094017
   0.00000000  0.00000000  0.50799646
   0.50000000  0.50000000  0.47505276
   0.00000000  0.00000000  0.57388388
   0.00000000  0.00000000  0.63977129
   0.50000000  0.50000000  0.67271500
   0.00000000  0.00000000  0.44210905
   0.50000000  0.50000000  0.60682759
   0.00000000  0.00000000  0.37622163
   0.50000000  0.50000000  0.34327793
   0.50000000  0.50000000  0.40916534
   0.00000000  0.00000000  0.59083466
   0.50000000  0.50000000  0.62377837
   0.50000000  0.50000000  0.55789095
   0.00000000  0.00000000  0.52494724
   0.00000000  0.00000000  0.72260949
   0.00000000  0.00000000  0.39317241
   0.50000000  0.50000000  0.49200354
   0.00000000  0.00000000  0.45905983
   0.50000000  0.50000000  0.36022871
   0.50000000  0.50000000  0.68966578
   0.00000000  0.00000000  0.65672207
   0.50000000  0.50000000  0.42611612
   0.00000000  0.00000000  0.62177311
   0.50000000  0.50000000  0.58882940
   0.50000000  0.50000000  0.45705457
   0.00000000  0.00000000  0.55588569
   0.00000000  0.00000000  0.68766052
   0.00000000  0.00000000  0.48999828
   0.50000000  0.50000000  0.39116716
   0.00000000  0.00000000  0.42411086
   0.50000000  0.50000000  0.32527974
   0.00000000  0.00000000  0.35822345
   0.50000000  0.50000000  0.52294199
   0.50000000  0.50000000  0.65471682
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 45.47733818
   2.00931503  2.37830226 34.86178061
   0.00000000  0.00000000 32.73866909
   2.00931503  2.37830226 30.61555758
   0.00000000  0.00000000 36.98489212
   0.00000000  0.00000000 41.23111515
   2.00931503  2.37830226 43.35422667
   0.00000000  0.00000000 28.49244606
   2.00931503  2.37830226 39.10800364
   0.00000000  0.00000000 24.24622303
   2.00931503  2.37830226 22.12311152
   2.00931503  2.37830226 26.36933455
   0.00000000  0.00000000 38.07731302
   2.00931503  2.37830226 40.20042453
   2.00931503  2.37830226 35.95420150
   0.00000000  0.00000000 33.83108999
   0.00000000  0.00000000 46.56975908
   0.00000000  0.00000000 25.33864392
   2.00931503  2.37830226 31.70797847
   0.00000000  0.00000000 29.58486696
   2.00931503  2.37830226 23.21553241
   2.00931503  2.37830226 44.44664756
   0.00000000  0.00000000 42.32353605
   2.00931503  2.37830226 27.46175544
   0.00000000  0.00000000 40.07119241
   2.00931503  2.37830226 37.94808090
   2.00931503  2.37830226 29.45563484
   0.00000000  0.00000000 35.82496938
   0.00000000  0.00000000 44.31741544
   0.00000000  0.00000000 31.57874635
   2.00931503  2.37830226 25.20941181
   0.00000000  0.00000000 27.33252332
   2.00931503  2.37830226 20.96318878
   0.00000000  0.00000000 23.08630029
   2.00931503  2.37830226 33.70185787
   2.00931503  2.37830226 42.19430393
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75559
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   75508
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   75672
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:   75431
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:   75524
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:   75642
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:   75442
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:   75416
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:   75510

 maximum and minimum number of plane-waves per node :     18937    18836

 maximum number of plane-waves:     75672
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=  157
   IXMIN=  -10   IYMIN=  -12   IZMIN= -157


 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   209745. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      43582. kBytes
   fftplans  :      29811. kBytes
   grid      :      51663. kBytes
   one-center:         27. kBytes
   wavefun   :      54662. kBytes
 
     INWAV:  cpu time      2.4042: real time      2.4309
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ =315
  (NGX  = 80   NGY  = 96   NGZ  =***)
  gives a total of 137655 points

 initial charge density was supplied:
 number of electron     120.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          862 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.165
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 1x14

    FEWALD:  cpu time      0.0019: real time      0.0019


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




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


    POTLOK:  cpu time      0.4238: real time      0.4266
    SETDIJ:  cpu time      0.0037: real time      0.0037
     EDDAV:  cpu time     11.0937: real time     11.2031
       DOS:  cpu time      0.0038: real time      0.0038
    CHARGE:  cpu time      0.8145: real time      0.8217
    MIXING:  cpu time      0.0225: real time      0.0226
    --------------------------------------------
      LOOP:  cpu time     12.3621: real time     12.4815

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2364717E+03  ( 0.7008511E-07)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5058533 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.005484 electrons x Angstroem
 Tr[quadrupol]      -568.781829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074253 eV
 added-field ion interaction         19.605306 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28636E-01    rms(broyden)= 0.28635E-01
  rms(prec ) = 0.37904E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.57403433
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.02986004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17634212
  PAW double counting   =     10798.10230556   -10822.98793714
  entropy T*S    EENTRO =        -0.00540557
  eigenvalues    EBANDS =     -1449.59873156
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47174317 eV

  energy without entropy =     -236.46633761  energy(sigma->0) =     -236.46904039


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




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


    POTLOK:  cpu time      0.4148: real time      0.4192
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     12.6480: real time     12.7716
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.7995: real time      0.8055
    MIXING:  cpu time      0.0147: real time      0.0148
    --------------------------------------------
      LOOP:  cpu time     13.8804: real time     14.0145

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.5221338E-01  (-0.1871092E-01)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5305669 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.989598 electrons x Angstroem
 Tr[quadrupol]      -568.721716

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.071925 eV
 added-field ion interaction         19.295555 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15287E+00    rms(broyden)= 0.15287E+00
  rms(prec ) = 0.20493E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1446
  0.1446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.26661195
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135176.89705888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.13155334
  PAW double counting   =     10795.46142823   -10820.34359233
  entropy T*S    EENTRO =        -0.00022183
  eigenvalues    EBANDS =     -1450.44018617
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.52395656 eV

  energy without entropy =     -236.52373473  energy(sigma->0) =     -236.52384564


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




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


    POTLOK:  cpu time      0.4109: real time      0.4140
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     13.2512: real time     13.3612
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8076: real time      0.8143
    MIXING:  cpu time      0.0157: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time     14.4890: real time     14.6089

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) : 0.5230184E-01  (-0.2417756E-01)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5135042 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.002407 electrons x Angstroem
 Tr[quadrupol]      -568.761159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073799 eV
 added-field ion interaction         19.545295 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24344E-01    rms(broyden)= 0.24342E-01
  rms(prec ) = 0.30681E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2693
  0.3534  0.1851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.51447815
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135177.74027493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.17200818
  PAW double counting   =     10797.79048617   -10822.67616866
  entropy T*S    EENTRO =        -0.00393131
  eigenvalues    EBANDS =     -1449.82576145
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47165471 eV

  energy without entropy =     -236.46772341  energy(sigma->0) =     -236.46968906


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




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


    POTLOK:  cpu time      0.4109: real time      0.4140
    SETDIJ:  cpu time      0.0029: real time      0.0029
     EDDAV:  cpu time     11.0409: real time     11.1356
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8024: real time      0.8120
    MIXING:  cpu time      0.0152: real time      0.0152
    --------------------------------------------
      LOOP:  cpu time     12.2728: real time     12.3803

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) : 0.5316721E-03  (-0.6834310E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5119117 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003352 electrons x Angstroem
 Tr[quadrupol]      -568.771737

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.073938 eV
 added-field ion interaction         19.563721 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13022E-01    rms(broyden)= 0.13022E-01
  rms(prec ) = 0.17134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5995
  1.0659  0.1724  0.5602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.53276418
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.03065183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18057478
  PAW double counting   =     10798.28062259   -10823.16714645
  entropy T*S    EENTRO =        -0.00442425
  eigenvalues    EBANDS =     -1449.56037119
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47112304 eV

  energy without entropy =     -236.46669879  energy(sigma->0) =     -236.46891092


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




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


    POTLOK:  cpu time      0.4118: real time      0.4156
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     12.1330: real time     12.2453
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.8072: real time      0.8150
    MIXING:  cpu time      0.0156: real time      0.0158
    --------------------------------------------
      LOOP:  cpu time     13.3710: real time     13.4950

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9056454E-04  (-0.3011734E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5080797 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004791 electrons x Angstroem
 Tr[quadrupol]      -568.787097

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074150 eV
 added-field ion interaction         19.591791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.91007E-02    rms(broyden)= 0.91003E-02
  rms(prec ) = 0.12612E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  1.0582  0.1703  0.5931  0.5931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.56062236
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.37939448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18839087
  PAW double counting   =     10798.95211161   -10823.83935114
  entropy T*S    EENTRO =        -0.00512035
  eigenvalues    EBANDS =     -1449.24580049
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47103248 eV

  energy without entropy =     -236.46591213  energy(sigma->0) =     -236.46847230


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




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


    POTLOK:  cpu time      0.4111: real time      0.4144
    SETDIJ:  cpu time      0.0030: real time      0.0030
     EDDAV:  cpu time     11.8671: real time     11.9799
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.7991: real time      0.8060
    MIXING:  cpu time      0.0156: real time      0.0157
    --------------------------------------------
      LOOP:  cpu time     13.0963: real time     13.2195

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1050730E-03  (-0.3053441E-04)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5119560 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.003787 electrons x Angstroem
 Tr[quadrupol]      -568.783343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074002 eV
 added-field ion interaction         19.572221 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11625E-01    rms(broyden)= 0.11625E-01
  rms(prec ) = 0.16112E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.0796  0.8664  0.1696  0.4425  0.4425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.54120041
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.27686042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18393798
  PAW double counting   =     10798.77520007   -10823.66182199
  entropy T*S    EENTRO =        -0.00446277
  eigenvalues    EBANDS =     -1449.32583996
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47113755 eV

  energy without entropy =     -236.46667478  energy(sigma->0) =     -236.46890616


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




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


    POTLOK:  cpu time      0.4104: real time      0.4145
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     10.6067: real time     10.6943
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8061: real time      0.8119
    MIXING:  cpu time      0.0162: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time     11.8426: real time     11.9402

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) : 0.1185092E-03  (-0.4940892E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5107724 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004359 electrons x Angstroem
 Tr[quadrupol]      -568.794397

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074086 eV
 added-field ion interaction         19.583367 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52984E-02    rms(broyden)= 0.52984E-02
  rms(prec ) = 0.74207E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9192
  2.3258  1.3908  0.1696  0.7038  0.4627  0.4627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55226222
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.50640087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18735871
  PAW double counting   =     10799.03797627   -10823.92479607
  entropy T*S    EENTRO =        -0.00472964
  eigenvalues    EBANDS =     -1449.11019879
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47101904 eV

  energy without entropy =     -236.46628940  energy(sigma->0) =     -236.46865422


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




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


    POTLOK:  cpu time      0.4114: real time      0.4148
    SETDIJ:  cpu time      0.0028: real time      0.0028
     EDDAV:  cpu time     10.8307: real time     10.9290
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.7976: real time      0.8052
    MIXING:  cpu time      0.0155: real time      0.0155
    --------------------------------------------
      LOOP:  cpu time     12.0586: real time     12.1681

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) : 0.1045611E-04  (-0.2017992E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5101317 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004623 electrons x Angstroem
 Tr[quadrupol]      -568.802794

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074125 eV
 added-field ion interaction         19.588506 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21551E-02    rms(broyden)= 0.21551E-02
  rms(prec ) = 0.30593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0862
  2.6941  2.1739  0.9141  0.1696  0.7237  0.4642  0.4642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55736214
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.65496251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18848492
  PAW double counting   =     10799.00826588   -10823.89507148
  entropy T*S    EENTRO =        -0.00485669
  eigenvalues    EBANDS =     -1448.96773998
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47100858 eV

  energy without entropy =     -236.46615190  energy(sigma->0) =     -236.46858024


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




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


    POTLOK:  cpu time      0.4104: real time      0.4147
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time     10.8392: real time     10.9410
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.7999: real time      0.8088
    MIXING:  cpu time      0.0160: real time      0.0161
    --------------------------------------------
      LOOP:  cpu time     12.0687: real time     12.1838

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1040683E-04  (-0.1173504E-05)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5101234 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004659 electrons x Angstroem
 Tr[quadrupol]      -568.812398

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074131 eV
 added-field ion interaction         19.589213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19343E-02    rms(broyden)= 0.19343E-02
  rms(prec ) = 0.28387E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1346
  2.6286  2.6286  0.1696  1.0276  1.0276  0.4643  0.4643  0.6662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55806384
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.79423937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18791656
  PAW double counting   =     10798.78754558   -10823.67412929
  entropy T*S    EENTRO =        -0.00486149
  eigenvalues    EBANDS =     -1448.82882396
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47101899 eV

  energy without entropy =     -236.46615750  energy(sigma->0) =     -236.46858825


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




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


    POTLOK:  cpu time      0.4119: real time      0.4156
    SETDIJ:  cpu time      0.0027: real time      0.0027
     EDDAV:  cpu time      9.9472: real time     10.0346
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.8003: real time      0.8071
    MIXING:  cpu time      0.0159: real time      0.0160
    --------------------------------------------
      LOOP:  cpu time     11.1787: real time     11.2767

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.1216602E-05  (-0.3101600E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5100621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004653 electrons x Angstroem
 Tr[quadrupol]      -568.817465

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074130 eV
 added-field ion interaction         19.589102 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15867E-02    rms(broyden)= 0.15867E-02
  rms(prec ) = 0.23211E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2020
  2.8717  2.8717  1.5775  0.1696  0.4647  0.4647  0.6732  0.8625  0.8625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55795375
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.86337231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18774776
  PAW double counting   =     10798.70878469   -10823.59535375
  entropy T*S    EENTRO =        -0.00487776
  eigenvalues    EBANDS =     -1448.75941171
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47102021 eV

  energy without entropy =     -236.46614245  energy(sigma->0) =     -236.46858133


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




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


    POTLOK:  cpu time      0.4189: real time      0.4220
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time      8.7653: real time      8.8451
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      9.1894: real time      9.2723

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2950910E-06  (-0.1814687E-06)
 number of electron     120.0000004 magnetization 
 augmentation part        3.5100621 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -1.004598 electrons x Angstroem
 Tr[quadrupol]      -568.823970

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.074122 eV
 added-field ion interaction         19.588018 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        71.55687791
  Ewald energy   TEWEN  =    130827.01732094
  -Hartree energ DENC   =   -135178.95156278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18769246
  PAW double counting   =     10798.64731518   -10823.53390675
  entropy T*S    EENTRO =        -0.00489397
  eigenvalues    EBANDS =     -1448.67005168
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.47102050 eV

  energy without entropy =     -236.46612653  energy(sigma->0) =     -236.46857352


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




 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 -62.7477       2 -59.6799       3 -59.0298       4 -58.3805       5 -60.3279
       6 -61.5955       7 -62.5457       8 -57.7311       9 -60.9873      10 -56.3893
      11 -56.2465      12 -57.0864      13 -44.3195      14 -44.9925      15 -43.6742
      16 -43.0236      17 -47.0177      18 -40.4034      19 -42.3742      20 -41.7249
      21 -39.9385      22 -46.6562      23 -45.5500      24 -41.0776      25 -75.1843
      26 -74.5656      27 -71.9627      28 -73.9105      29 -76.2045      30 -72.6118
      31 -70.6714      32 -71.3138      33 -69.8230      34 -70.0157      35 -73.2617
      36 -76.0012
 
 
 
 E-fermi :  -4.4292     XC(G=0):  -3.1999     alpha+bet : -1.9290

 Fermi energy:        -4.4291633624

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4539      2.00000
      2     -25.1360      2.00000
      3     -24.3428      2.00000
      4     -23.7183      2.00000
      5     -23.0639      2.00000
      6     -22.4149      2.00000
      7     -21.7650      2.00000
      8     -21.1158      2.00000
      9     -20.4665      2.00000
     10     -19.8206      2.00000
     11     -19.1436      2.00000
     12     -18.9170      2.00000
     13     -17.2524      2.00000
     14     -16.9225      2.00000
     15     -16.0617      2.00000
     16     -15.4852      2.00000
     17     -14.8162      2.00000
     18     -14.1720      2.00000
     19     -13.5211      2.00000
     20     -12.8719      2.00000
     21     -12.2219      2.00000
     22     -11.8184      2.00000
     23     -11.6783      2.00000
     24     -11.5778      2.00000
     25     -11.4386      2.00000
     26     -11.3431      2.00000
     27     -11.0198      2.00000
     28     -10.8666      2.00000
     29     -10.8616      2.00000
     30     -10.6063      2.00000
     31     -10.4218      2.00000
     32     -10.3475      2.00000
     33     -10.1373      2.00000
     34      -9.9910      2.00000
     35      -9.6877      2.00000
     36      -9.4969      2.00000
     37      -9.3305      2.00000
     38      -9.0390      2.00000
     39      -8.8457      2.00000
     40      -8.6828      2.00000
     41      -8.3890      2.00000
     42      -8.1962      2.00000
     43      -8.0324      2.00000
     44      -7.7394      2.00000
     45      -7.5464      2.00000
     46      -7.3853      2.00000
     47      -7.0899      2.00000
     48      -6.8971      2.00000
     49      -6.7208      2.00000
     50      -6.4400      2.00000
     51      -6.2476      2.00000
     52      -6.0931      2.00000
     53      -5.7814      2.00000
     54      -5.5966      2.00000
     55      -5.1373      2.00000
     56      -5.0964      2.00000
     57      -4.9022      2.00000
     58      -4.5658      2.00000
     59      -4.4579      1.95785
     60      -4.4062      0.10422
     61      -4.4050      0.08774
     62      -3.5650      0.00000
     63      -3.1747      0.00000
     64      -3.1150      0.00000
     65      -2.8848      0.00000
     66      -2.8564      0.00000
     67      -2.6150      0.00000
     68      -2.5586      0.00000
     69      -2.0775      0.00000
     70      -1.9372      0.00000
     71      -1.8004      0.00000
     72      -1.4022      0.00000
     73      -1.1617      0.00000
     74      -1.1504      0.00000
     75      -0.7396      0.00000
     76      -0.6178      0.00000
     77      -0.5034      0.00000
     78      -0.0930      0.00000
     79      -0.0882      0.00000
     80       0.1455      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4397      2.00000
      2     -25.1301      2.00000
      3     -24.3331      2.00000
      4     -23.7094      2.00000
      5     -23.0548      2.00000
      6     -22.4058      2.00000
      7     -21.7559      2.00000
      8     -21.1067      2.00000
      9     -20.4574      2.00000
     10     -19.8117      2.00000
     11     -19.1316      2.00000
     12     -18.9148      2.00000
     13     -17.2297      2.00000
     14     -16.9101      2.00000
     15     -16.0494      2.00000
     16     -15.4737      2.00000
     17     -14.8047      2.00000
     18     -14.1605      2.00000
     19     -13.5096      2.00000
     20     -12.8605      2.00000
     21     -12.2105      2.00000
     22     -11.8369      2.00000
     23     -11.5976      2.00000
     24     -11.5665      2.00000
     25     -11.4982      2.00000
     26     -11.4024      2.00000
     27     -11.0150      2.00000
     28     -10.9650      2.00000
     29     -10.8550      2.00000
     30     -10.6227      2.00000
     31     -10.4114      2.00000
     32     -10.3237      2.00000
     33     -10.2322      2.00000
     34     -10.0074      2.00000
     35      -9.6721      2.00000
     36      -9.5917      2.00000
     37      -9.3472      2.00000
     38      -9.0225      2.00000
     39      -8.9403      2.00000
     40      -8.6995      2.00000
     41      -8.3727      2.00000
     42      -8.2908      2.00000
     43      -8.0492      2.00000
     44      -7.7230      2.00000
     45      -7.6410      2.00000
     46      -7.4022      2.00000
     47      -7.0737      2.00000
     48      -6.9917      2.00000
     49      -6.7384      2.00000
     50      -6.4240      2.00000
     51      -6.3422      2.00000
     52      -6.1103      2.00000
     53      -5.7689      2.00000
     54      -5.6924      2.00000
     55      -5.2122      2.00000
     56      -5.0768      2.00000
     57      -4.9844      2.00000
     58      -4.5545      2.00000
     59      -4.4990      2.00000
     60      -4.4638      1.98581
     61      -4.2950      0.00000
     62      -3.5180      0.00000
     63      -3.4949      0.00000
     64      -3.0589      0.00000
     65      -2.9229      0.00000
     66      -2.6223      0.00000
     67      -2.3197      0.00000
     68      -2.2136      0.00000
     69      -2.1556      0.00000
     70      -2.1064      0.00000
     71      -1.5881      0.00000
     72      -1.5630      0.00000
     73      -1.4504      0.00000
     74      -0.9221      0.00000
     75      -0.7963      0.00000
     76      -0.7888      0.00000
     77      -0.2755      0.00000
     78      -0.2070      0.00000
     79      -0.1386      0.00000
     80       0.2635      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4161      2.00000
      2     -25.1209      2.00000
      3     -24.3174      2.00000
      4     -23.6948      2.00000
      5     -23.0400      2.00000
      6     -22.3911      2.00000
      7     -21.7412      2.00000
      8     -21.0919      2.00000
      9     -20.4426      2.00000
     10     -19.7971      2.00000
     11     -19.1115      2.00000
     12     -18.9119      2.00000
     13     -17.1923      2.00000
     14     -16.8899      2.00000
     15     -16.0296      2.00000
     16     -15.4556      2.00000
     17     -14.7865      2.00000
     18     -14.1424      2.00000
     19     -13.4915      2.00000
     20     -12.8424      2.00000
     21     -12.1924      2.00000
     22     -11.8837      2.00000
     23     -11.6490      2.00000
     24     -11.5483      2.00000
     25     -11.4394      2.00000
     26     -11.4328      2.00000
     27     -11.1006      2.00000
     28     -11.0427      2.00000
     29     -10.8364      2.00000
     30     -10.6613      2.00000
     31     -10.3953      2.00000
     32     -10.3675      2.00000
     33     -10.2797      2.00000
     34     -10.0450      2.00000
     35      -9.7230      2.00000
     36      -9.6487      2.00000
     37      -9.3855      2.00000
     38      -9.0723      2.00000
     39      -8.9955      2.00000
     40      -8.7377      2.00000
     41      -8.4224      2.00000
     42      -8.3464      2.00000
     43      -8.0874      2.00000
     44      -7.7727      2.00000
     45      -7.6965      2.00000
     46      -7.4408      2.00000
     47      -7.1234      2.00000
     48      -7.0473      2.00000
     49      -6.7785      2.00000
     50      -6.4738      2.00000
     51      -6.3977      2.00000
     52      -6.1483      2.00000
     53      -5.8266      2.00000
     54      -5.7496      2.00000
     55      -5.3504      2.00000
     56      -5.1082      2.00000
     57      -5.0317      2.00000
     58      -4.5802      2.00000
     59      -4.5556      2.00000
     60      -4.5062      2.00000
     61      -4.4698      1.99594
     62      -3.6094      0.00000
     63      -3.3648      0.00000
     64      -3.0037      0.00000
     65      -2.8781      0.00000
     66      -2.6360      0.00000
     67      -2.1487      0.00000
     68      -2.0914      0.00000
     69      -1.5625      0.00000
     70      -1.5315      0.00000
     71      -1.4472      0.00000
     72      -1.3797      0.00000
     73      -1.1661      0.00000
     74      -0.8691      0.00000
     75      -0.8012      0.00000
     76      -0.7531      0.00000
     77      -0.4198      0.00000
     78      -0.2213      0.00000
     79      -0.1123      0.00000
     80      -0.0070      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4471      2.00000
      2     -25.1374      2.00000
      3     -24.3405      2.00000
      4     -23.7167      2.00000
      5     -23.0621      2.00000
      6     -22.4132      2.00000
      7     -21.7633      2.00000
      8     -21.1140      2.00000
      9     -20.4647      2.00000
     10     -19.8190      2.00000
     11     -19.1387      2.00000
     12     -18.9212      2.00000
     13     -17.2474      2.00000
     14     -16.9302      2.00000
     15     -16.0708      2.00000
     16     -15.4953      2.00000
     17     -14.8262      2.00000
     18     -14.1821      2.00000
     19     -13.5313      2.00000
     20     -12.8821      2.00000
     21     -12.2321      2.00000
     22     -11.9044      2.00000
     23     -11.5956      2.00000
     24     -11.5877      2.00000
     25     -11.4520      2.00000
     26     -11.3074      2.00000
     27     -11.0027      2.00000
     28     -10.8765      2.00000
     29     -10.8749      2.00000
     30     -10.6591      2.00000
     31     -10.4320      2.00000
     32     -10.2917      2.00000
     33     -10.1311      2.00000
     34     -10.0376      2.00000
     35      -9.6421      2.00000
     36      -9.4961      2.00000
     37      -9.3791      2.00000
     38      -8.9913      2.00000
     39      -8.8439      2.00000
     40      -8.7311      2.00000
     41      -8.3417      2.00000
     42      -8.1945      2.00000
     43      -8.0808      2.00000
     44      -7.6920      2.00000
     45      -7.5447      2.00000
     46      -7.4338      2.00000
     47      -7.0426      2.00000
     48      -6.8954      2.00000
     49      -6.7706      2.00000
     50      -6.3927      2.00000
     51      -6.2459      2.00000
     52      -6.1398      2.00000
     53      -5.7403      2.00000
     54      -5.5965      2.00000
     55      -5.2846      2.00000
     56      -5.0026      2.00000
     57      -4.8942      2.00000
     58      -4.5618      2.00000
     59      -4.4437      1.69730
     60      -4.4306      1.07993
     61      -4.4220      0.61097
     62      -3.7161      0.00000
     63      -3.0924      0.00000
     64      -3.0897      0.00000
     65      -2.7299      0.00000
     66      -2.6493      0.00000
     67      -2.4249      0.00000
     68      -2.2995      0.00000
     69      -2.2422      0.00000
     70      -1.8218      0.00000
     71      -1.6891      0.00000
     72      -1.6075      0.00000
     73      -1.1927      0.00000
     74      -0.9599      0.00000
     75      -0.9220      0.00000
     76      -0.5336      0.00000
     77      -0.4031      0.00000
     78      -0.3041      0.00000
     79       0.0433      0.00000
     80       0.1149      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4346      2.00000
      2     -25.1306      2.00000
      3     -24.3311      2.00000
      4     -23.7078      2.00000
      5     -23.0531      2.00000
      6     -22.4041      2.00000
      7     -21.7542      2.00000
      8     -21.1050      2.00000
      9     -20.4557      2.00000
     10     -19.8100      2.00000
     11     -19.1278      2.00000
     12     -18.9173      2.00000
     13     -17.2247      2.00000
     14     -16.9114      2.00000
     15     -16.0509      2.00000
     16     -15.4760      2.00000
     17     -14.8069      2.00000
     18     -14.1628      2.00000
     19     -13.5119      2.00000
     20     -12.8628      2.00000
     21     -12.2128      2.00000
     22     -11.8632      2.00000
     23     -11.6573      2.00000
     24     -11.5689      2.00000
     25     -11.5128      2.00000
     26     -11.3526      2.00000
     27     -11.0183      2.00000
     28     -10.9798      2.00000
     29     -10.8570      2.00000
     30     -10.6446      2.00000
     31     -10.4142      2.00000
     32     -10.3394      2.00000
     33     -10.2177      2.00000
     34     -10.0278      2.00000
     35      -9.6821      2.00000
     36      -9.5832      2.00000
     37      -9.3683      2.00000
     38      -9.0331      2.00000
     39      -8.9306      2.00000
     40      -8.7205      2.00000
     41      -8.3832      2.00000
     42      -8.2812      2.00000
     43      -8.0702      2.00000
     44      -7.7335      2.00000
     45      -7.6314      2.00000
     46      -7.4233      2.00000
     47      -7.0841      2.00000
     48      -6.9821      2.00000
     49      -6.7602      2.00000
     50      -6.4342      2.00000
     51      -6.3324      2.00000
     52      -6.1314      2.00000
     53      -5.7771      2.00000
     54      -5.6855      2.00000
     55      -5.2646      2.00000
     56      -5.0827      2.00000
     57      -4.9667      2.00000
     58      -4.5546      2.00000
     59      -4.4816      1.99979
     60      -4.4650      1.98870
     61      -4.2823      0.00000
     62      -3.6130      0.00000
     63      -3.3600      0.00000
     64      -3.1218      0.00000
     65      -2.9581      0.00000
     66      -2.3680      0.00000
     67      -2.2578      0.00000
     68      -2.1334      0.00000
     69      -1.9885      0.00000
     70      -1.9073      0.00000
     71      -1.6424      0.00000
     72      -1.4704      0.00000
     73      -1.3323      0.00000
     74      -0.9917      0.00000
     75      -0.8086      0.00000
     76      -0.5873      0.00000
     77      -0.3451      0.00000
     78      -0.1591      0.00000
     79      -0.0898      0.00000
     80       0.3061      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4140      2.00000
      2     -25.1197      2.00000
      3     -24.3157      2.00000
      4     -23.6932      2.00000
      5     -23.0384      2.00000
      6     -22.3895      2.00000
      7     -21.7396      2.00000
      8     -21.0904      2.00000
      9     -20.4410      2.00000
     10     -19.7955      2.00000
     11     -19.1096      2.00000
     12     -18.9114      2.00000
     13     -17.1872      2.00000
     14     -16.8805      2.00000
     15     -16.0185      2.00000
     16     -15.4447      2.00000
     17     -14.7754      2.00000
     18     -14.1314      2.00000
     19     -13.4805      2.00000
     20     -12.8313      2.00000
     21     -12.1813      2.00000
     22     -11.8722      2.00000
     23     -11.7439      2.00000
     24     -11.5647      2.00000
     25     -11.5371      2.00000
     26     -11.4254      2.00000
     27     -11.0954      2.00000
     28     -11.0647      2.00000
     29     -10.8251      2.00000
     30     -10.6485      2.00000
     31     -10.4224      2.00000
     32     -10.3855      2.00000
     33     -10.3165      2.00000
     34     -10.0299      2.00000
     35      -9.7640      2.00000
     36      -9.6784      2.00000
     37      -9.3711      2.00000
     38      -9.1157      2.00000
     39      -9.0259      2.00000
     40      -8.7232      2.00000
     41      -8.4656      2.00000
     42      -8.3765      2.00000
     43      -8.0729      2.00000
     44      -7.8159      2.00000
     45      -7.7267      2.00000
     46      -7.4261      2.00000
     47      -7.1665      2.00000
     48      -7.0775      2.00000
     49      -6.7640      2.00000
     50      -6.5167      2.00000
     51      -6.4272      2.00000
     52      -6.1336      2.00000
     53      -5.8634      2.00000
     54      -5.7770      2.00000
     55      -5.3247      2.00000
     56      -5.1638      2.00000
     57      -5.0248      2.00000
     58      -4.5604      2.00000
     59      -4.5389      2.00000
     60      -4.5006      2.00000
     61      -4.3518      0.00000
     62      -3.6527      0.00000
     63      -3.4460      0.00000
     64      -3.0794      0.00000
     65      -2.6673      0.00000
     66      -2.4736      0.00000
     67      -2.2876      0.00000
     68      -1.9024      0.00000
     69      -1.6474      0.00000
     70      -1.4689      0.00000
     71      -1.3117      0.00000
     72      -1.2180      0.00000
     73      -0.9889      0.00000
     74      -0.9175      0.00000
     75      -0.5763      0.00000
     76      -0.5576      0.00000
     77      -0.3383      0.00000
     78      -0.1740      0.00000
     79       0.0787      0.00000
     80       0.1060      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4357      2.00000
      2     -25.1400      2.00000
      3     -24.3367      2.00000
      4     -23.7141      2.00000
      5     -23.0592      2.00000
      6     -22.4104      2.00000
      7     -21.7604      2.00000
      8     -21.1112      2.00000
      9     -20.4619      2.00000
     10     -19.8163      2.00000
     11     -19.1304      2.00000
     12     -18.9285      2.00000
     13     -17.2394      2.00000
     14     -16.9427      2.00000
     15     -16.0855      2.00000
     16     -15.5117      2.00000
     17     -14.8427      2.00000
     18     -14.1987      2.00000
     19     -13.5478      2.00000
     20     -12.8987      2.00000
     21     -12.2487      2.00000
     22     -11.9452      2.00000
     23     -11.6354      2.00000
     24     -11.6040      2.00000
     25     -11.4097      2.00000
     26     -11.2389      2.00000
     27     -10.9583      2.00000
     28     -10.9078      2.00000
     29     -10.8925      2.00000
     30     -10.7175      2.00000
     31     -10.4486      2.00000
     32     -10.2337      2.00000
     33     -10.1199      2.00000
     34     -10.0946      2.00000
     35      -9.5840      2.00000
     36      -9.4952      2.00000
     37      -9.4385      2.00000
     38      -8.9338      2.00000
     39      -8.8409      2.00000
     40      -8.7902      2.00000
     41      -8.2839      2.00000
     42      -8.1919      2.00000
     43      -8.1400      2.00000
     44      -7.6342      2.00000
     45      -7.5420      2.00000
     46      -7.4934      2.00000
     47      -6.9848      2.00000
     48      -6.8928      2.00000
     49      -6.8316      2.00000
     50      -6.3355      2.00000
     51      -6.2432      2.00000
     52      -6.2008      2.00000
     53      -5.6875      2.00000
     54      -5.5966      2.00000
     55      -5.4103      2.00000
     56      -4.9634      2.00000
     57      -4.8779      2.00000
     58      -4.5829      2.00000
     59      -4.5550      2.00000
     60      -4.4735      1.99830
     61      -4.4219      0.60571
     62      -3.4330      0.00000
     63      -3.1425      0.00000
     64      -3.0417      0.00000
     65      -2.7118      0.00000
     66      -2.5352      0.00000
     67      -2.0410      0.00000
     68      -1.8924      0.00000
     69      -1.8550      0.00000
     70      -1.8038      0.00000
     71      -1.5496      0.00000
     72      -1.2426      0.00000
     73      -1.2283      0.00000
     74      -1.1852      0.00000
     75      -0.8705      0.00000
     76      -0.5817      0.00000
     77      -0.5776      0.00000
     78      -0.5412      0.00000
     79      -0.2667      0.00000
     80      -0.1715      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4261      2.00000
      2     -25.1315      2.00000
      3     -24.3277      2.00000
      4     -23.7052      2.00000
      5     -23.0503      2.00000
      6     -22.4014      2.00000
      7     -21.7515      2.00000
      8     -21.1023      2.00000
      9     -20.4530      2.00000
     10     -19.8074      2.00000
     11     -19.1213      2.00000
     12     -18.9216      2.00000
     13     -17.2166      2.00000
     14     -16.9136      2.00000
     15     -16.0536      2.00000
     16     -15.4799      2.00000
     17     -14.8107      2.00000
     18     -14.1667      2.00000
     19     -13.5158      2.00000
     20     -12.8667      2.00000
     21     -12.2167      2.00000
     22     -11.9169      2.00000
     23     -11.6864      2.00000
     24     -11.5727      2.00000
     25     -11.4936      2.00000
     26     -11.3956      2.00000
     27     -11.0185      2.00000
     28     -10.9810      2.00000
     29     -10.8604      2.00000
     30     -10.6872      2.00000
     31     -10.4189      2.00000
     32     -10.3166      2.00000
     33     -10.2405      2.00000
     34     -10.0617      2.00000
     35      -9.6609      2.00000
     36      -9.6031      2.00000
     37      -9.4052      2.00000
     38      -9.0117      2.00000
     39      -8.9506      2.00000
     40      -8.7569      2.00000
     41      -8.3618      2.00000
     42      -8.3012      2.00000
     43      -8.1067      2.00000
     44      -7.7122      2.00000
     45      -7.6514      2.00000
     46      -7.4599      2.00000
     47      -7.0626      2.00000
     48      -7.0021      2.00000
     49      -6.7982      2.00000
     50      -6.4130      2.00000
     51      -6.3520      2.00000
     52      -6.1673      2.00000
     53      -5.7580      2.00000
     54      -5.7037      2.00000
     55      -5.3583      2.00000
     56      -5.0542      2.00000
     57      -4.9587      2.00000
     58      -4.5575      2.00000
     59      -4.4870      1.99996
     60      -4.4384      1.48713
     61      -4.3687      0.00002
     62      -3.5843      0.00000
     63      -3.2350      0.00000
     64      -3.0193      0.00000
     65      -2.8119      0.00000
     66      -2.3936      0.00000
     67      -2.1801      0.00000
     68      -1.7609      0.00000
     69      -1.7119      0.00000
     70      -1.5645      0.00000
     71      -1.5212      0.00000
     72      -1.2272      0.00000
     73      -1.0547      0.00000
     74      -0.9435      0.00000
     75      -0.8749      0.00000
     76      -0.5258      0.00000
     77      -0.4057      0.00000
     78      -0.2321      0.00000
     79      -0.2024      0.00000
     80       0.0525      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4106      2.00000
      2     -25.1177      2.00000
      3     -24.3130      2.00000
      4     -23.6907      2.00000
      5     -23.0358      2.00000
      6     -22.3869      2.00000
      7     -21.7370      2.00000
      8     -21.0878      2.00000
      9     -20.4384      2.00000
     10     -19.7929      2.00000
     11     -19.1065      2.00000
     12     -18.9105      2.00000
     13     -17.1789      2.00000
     14     -16.8651      2.00000
     15     -16.0002      2.00000
     16     -15.4268      2.00000
     17     -14.7572      2.00000
     18     -14.1132      2.00000
     19     -13.4623      2.00000
     20     -12.8132      2.00000
     21     -12.1631      2.00000
     22     -11.8895      2.00000
     23     -11.8493      2.00000
     24     -11.7031      2.00000
     25     -11.5193      2.00000
     26     -11.4321      2.00000
     27     -11.1360      2.00000
     28     -11.1111      2.00000
     29     -10.8065      2.00000
     30     -10.6156      2.00000
     31     -10.4760      2.00000
     32     -10.4148      2.00000
     33     -10.3694      2.00000
     34      -9.9938      2.00000
     35      -9.8094      2.00000
     36      -9.7625      2.00000
     37      -9.3347      2.00000
     38      -9.1610      2.00000
     39      -9.1119      2.00000
     40      -8.6868      2.00000
     41      -8.5109      2.00000
     42      -8.4623      2.00000
     43      -8.0365      2.00000
     44      -7.8613      2.00000
     45      -7.8126      2.00000
     46      -7.3896      2.00000
     47      -7.2119      2.00000
     48      -7.1633      2.00000
     49      -6.7272      2.00000
     50      -6.5615      2.00000
     51      -6.5121      2.00000
     52      -6.0977      2.00000
     53      -5.9003      2.00000
     54      -5.8559      2.00000
     55      -5.2668      2.00000
     56      -5.2155      2.00000
     57      -5.0553      2.00000
     58      -4.5606      2.00000
     59      -4.4953      2.00000
     60      -4.4889      1.99998
     61      -4.1154      0.00000
     62      -3.9028      0.00000
     63      -3.3415      0.00000
     64      -3.1401      0.00000
     65      -2.4385      0.00000
     66      -2.3568      0.00000
     67      -2.0390      0.00000
     68      -1.7661      0.00000
     69      -1.7268      0.00000
     70      -1.6722      0.00000
     71      -1.0735      0.00000
     72      -1.0073      0.00000
     73      -0.7529      0.00000
     74      -0.4209      0.00000
     75      -0.3562      0.00000
     76      -0.2795      0.00000
     77      -0.0387      0.00000
     78       0.0904      0.00000
     79       0.2336      0.00000
     80       0.3014      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
 10.503  13.974  -0.000  -0.003   0.000   0.000   0.013  -0.000
 13.974  18.591  -0.000  -0.003   0.000   0.000   0.017  -0.000
 -0.000  -0.000  -4.577  -0.000   0.000   8.952   0.000  -0.000
 -0.003  -0.003  -0.000  -4.612  -0.000   0.000   9.007   0.000
  0.000   0.000   0.000  -0.000  -4.577  -0.000   0.000   8.952
  0.000   0.000   8.952   0.000  -0.000 -19.659  -0.000   0.000
  0.013   0.017   0.000   9.007   0.000  -0.000 -19.743  -0.000
 -0.000  -0.000  -0.000   0.000   8.952   0.000  -0.000 -19.658
 total augmentation occupancy for first ion, spin component:           1
  8.669  -3.909   0.000  -1.185   0.000   0.000  -0.220   0.000
 -3.909   1.878   0.000   0.721   0.000   0.000   0.133   0.000
  0.000   0.000   1.229   0.000   0.000   0.074   0.000   0.000
 -1.185   0.721   0.000   2.305   0.000   0.000   0.248   0.000
  0.000   0.000   0.000   0.000   1.236   0.000   0.000   0.074
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.220   0.133   0.000   0.248   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      0.8055: real time      0.8129
    FORLOC:  cpu time      0.0975: real time      0.0979
    FORNL :  cpu time      2.1709: real time      2.1877
    STRESS:  cpu time      9.1301: real time      9.2030
    FORCOR:  cpu time      0.4690: real time      0.4725
    FORHAR:  cpu time      0.1936: real time      0.1946
    MIXING:  cpu time      0.0178: real time      0.0179
    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)   -2.27527

 E6    (eV) :    -1.7000
 E8    (eV) :    -0.5752
 % E8        : 25.28
    FORVDW:  cpu time      0.1481: real time      0.1490

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    52.04298    52.04298    52.04298
  Ewald  131384.54096131447.28311************     0.00000     0.00000    -0.00000
  Hartree133439.48428133471.58937************    -0.00000    -0.00000    -0.00000
  E(xc)    -469.35643  -469.11582  -451.89912     0.00000    -0.00000    -0.00000
  Local  ************************262627.49819    -0.00000    -0.00000    -0.00000
  n-local  -165.96948  -165.96220  -230.85447    -0.22607     0.00000     0.00000
  augment     6.70224     6.71941     6.36618    -0.00000    -0.00000     0.00000
  Kinetic  2098.62748  2098.33290  1737.14175     1.94179    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.93427    -2.84774    -2.35841    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.31306     0.07321     5.17303     0.00000     0.00000     0.00000
  in kB      -0.40716     0.09521     6.72792     0.00000     0.00000     0.00000
  external pressure =        2.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1231.90
      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 64.446647563     0.000000000  0.000000000  0.015516711

  length of vectors
     4.018630062  4.756604528 64.446647563     0.248841019  0.210234001  0.015516711


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.293E-13 0.626E-13 -.139E+04   0.224E-14 0.117E-14 0.140E+04   0.109E-26 0.156E-25 -.311E+01   -.180E-13 0.258E-14 0.743E-01
   0.169E-13 -.371E-12 -.299E+03   0.620E-14 -.709E-15 0.305E+03   -.620E-27 -.141E-26 -.582E+01   -.213E-13 -.282E-14 0.703E-01
   0.102E-13 0.133E-12 -.705E+02   -.290E-15 -.125E-15 0.764E+02   0.414E-25 -.417E-26 -.582E+01   -.497E-14 0.275E-14 0.715E-01
   0.533E-13 -.159E-12 0.158E+03   0.268E-14 0.135E-15 -.153E+03   0.454E-25 -.473E-25 -.582E+01   -.155E-13 -.210E-14 0.738E-01
   -.179E-13 0.342E-13 -.528E+03   0.238E-14 -.687E-15 0.534E+03   -.130E-25 0.581E-27 -.583E+01   -.932E-14 0.149E-14 0.724E-01
   -.423E-13 0.277E-12 -.986E+03   0.200E-14 0.150E-14 0.992E+03   0.608E-26 0.169E-25 -.591E+01   -.150E-13 0.118E-14 0.903E-01
   0.629E-13 0.343E-12 -.122E+04   0.108E-14 -.225E-14 0.123E+04   0.353E-26 0.169E-26 -.429E+01   -.233E-13 0.961E-14 0.948E-01
   -.171E-13 -.972E-13 0.387E+03   0.273E-14 -.115E-14 -.382E+03   -.489E-25 0.272E-25 -.582E+01   0.313E-14 0.301E-14 0.748E-01
   0.315E-13 0.341E-13 -.757E+03   0.138E-14 -.119E-14 0.763E+03   0.303E-25 -.253E-25 -.577E+01   -.254E-13 -.288E-14 0.792E-01
   0.100E-13 0.333E-12 0.847E+03   0.319E-14 0.109E-14 -.841E+03   -.144E-27 -.253E-25 -.565E+01   0.654E-14 0.235E-14 0.732E-01
   0.581E-13 0.507E-13 0.106E+04   -.307E-14 -.175E-14 -.105E+04   0.446E-26 0.196E-26 -.556E+01   0.448E-14 -.784E-14 0.570E-01
   0.479E-13 0.230E-12 0.616E+03   0.453E-14 -.475E-15 -.610E+03   -.299E-26 -.692E-25 -.584E+01   -.107E-13 -.798E-14 0.745E-01
   0.606E-15 -.149E-13 -.161E+03   0.207E-15 -.114E-15 0.167E+03   -.187E-26 0.111E-26 -.600E+01   -.109E-14 0.526E-15 0.185E-01
   0.569E-14 0.140E-12 -.218E+03   -.464E-15 0.314E-15 0.224E+03   -.132E-26 -.878E-27 -.600E+01   -.398E-14 -.759E-15 0.210E-01
   0.570E-14 0.239E-13 -.104E+03   -.666E-15 0.382E-15 0.109E+03   -.146E-26 -.756E-27 -.600E+01   -.371E-14 -.671E-16 0.175E-01
   -.275E-15 0.299E-14 -.464E+02   0.733E-15 -.199E-15 0.521E+02   0.622E-26 -.190E-26 -.600E+01   -.425E-15 0.996E-15 0.176E-01
   -.884E-15 -.418E-13 -.364E+03   -.462E-15 0.167E-15 0.369E+03   0.160E-26 0.924E-28 -.587E+01   -.164E-14 -.538E-15 0.101E-01
   -.319E-15 0.837E-13 0.183E+03   -.106E-15 0.487E-15 -.177E+03   0.453E-27 -.352E-26 -.599E+01   0.210E-14 0.162E-14 0.190E-01
   0.734E-14 -.986E-13 0.109E+02   0.863E-15 0.292E-15 -.519E+01   0.760E-27 -.230E-26 -.600E+01   -.242E-14 0.394E-16 0.180E-01
   0.285E-15 0.411E-13 0.681E+02   0.678E-15 0.357E-15 -.624E+02   -.222E-26 -.878E-28 -.600E+01   0.143E-14 0.110E-14 0.185E-01
   0.110E-13 0.125E-12 0.238E+03   0.726E-15 -.822E-16 -.233E+03   -.787E-28 -.473E-28 -.603E+01   0.827E-15 -.314E-15 0.192E-01
   0.175E-14 -.167E-12 -.341E+03   -.420E-15 0.294E-15 0.347E+03   -.422E-28 0.190E-26 -.591E+01   -.232E-14 0.808E-15 0.219E-01
   -.210E-15 0.102E-12 -.275E+03   0.343E-15 0.517E-15 0.281E+03   -.190E-27 -.111E-27 -.600E+01   -.218E-14 -.966E-15 0.240E-01
   0.799E-14 0.508E-13 0.125E+03   0.653E-15 0.619E-15 -.120E+03   0.416E-28 -.222E-26 -.600E+01   -.157E-14 -.862E-15 0.186E-01
   -.672E-14 0.237E-12 -.769E+03   -.870E-14 -.267E-14 0.730E+03   -.122E-25 -.718E-25 0.385E+02   -.274E-13 0.116E-13 0.104E+00
   0.765E-13 0.403E-12 -.482E+03   -.235E-14 0.145E-14 0.444E+03   0.639E-26 -.992E-25 0.386E+02   -.461E-13 0.381E-14 0.933E-01
   0.566E-13 -.734E-12 0.662E+03   -.528E-14 -.458E-15 -.701E+03   -.392E-24 0.399E-25 0.385E+02   -.271E-13 -.233E-14 0.930E-01
   -.131E-14 0.722E-14 -.196E+03   -.233E-14 0.753E-15 0.158E+03   0.714E-26 -.195E-25 0.385E+02   -.167E-13 0.832E-14 0.885E-01
   -.119E-13 0.142E-12 -.132E+04   -.644E-14 -.113E-14 0.128E+04   0.764E-25 -.901E-27 0.379E+02   -.335E-13 0.625E-14 0.116E+00
   -.499E-14 -.142E-12 0.376E+03   -.460E-14 -.174E-14 -.415E+03   0.170E-24 -.550E-26 0.385E+02   -.599E-14 0.771E-14 0.907E-01
   0.705E-13 0.281E-12 0.123E+04   -.776E-14 -.131E-14 -.127E+04   0.225E-25 -.258E-25 0.385E+02   -.198E-13 -.535E-14 0.916E-01
   0.142E-14 -.840E-13 0.949E+03   0.220E-14 0.204E-14 -.987E+03   -.500E-25 0.280E-25 0.385E+02   0.878E-15 0.790E-14 0.938E-01
   0.691E-13 0.736E-13 0.173E+04   -.485E-14 -.158E-14 -.177E+04   -.152E-26 0.476E-26 0.427E+02   -.316E-14 -.882E-14 -.490E-01
   -.646E-15 -.392E-12 0.153E+04   0.853E-14 0.362E-14 -.157E+04   -.134E-25 -.180E-25 0.396E+02   0.250E-14 0.586E-14 0.640E-01
   0.702E-13 0.575E-12 0.899E+02   0.454E-14 0.353E-14 -.128E+03   0.348E-26 -.350E-25 0.385E+02   -.322E-13 -.167E-14 0.885E-01
   0.756E-13 -.947E-13 -.106E+04   0.772E-14 0.426E-14 0.102E+04   0.183E-26 -.577E-25 0.389E+02   -.465E-13 0.174E-13 0.118E+00
 -----------------------------------------------------------------------------------------------
   0.617E-12 0.139E-11 -.332E+03   0.782E-14 0.535E-14 -.227E-12   -.113E-24 -.378E-24 0.330E+03   -.399E-12 0.516E-13 0.212E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     45.47734        -0.000000     -0.000000      2.214143
      2.00932      2.37830     34.86178        -0.000000      0.000000      0.152520
      0.00000      0.00000     32.73867        -0.000000      0.000000      0.151962
      2.00932      2.37830     30.61556        -0.000000      0.000000      0.151687
      0.00000      0.00000     36.98489         0.000000      0.000000      0.150233
      0.00000      0.00000     41.23112        -0.000000      0.000000      0.172666
      2.00932      2.37830     43.35423        -0.000000      0.000000      0.430612
      0.00000      0.00000     28.49245        -0.000000     -0.000000      0.152403
      2.00932      2.37830     39.10800         0.000000     -0.000000      0.162331
      0.00000      0.00000     24.24622        -0.000000      0.000000      0.504746
      2.00932      2.37830     22.12311         0.000000     -0.000000      1.959506
      2.00932      2.37830     26.36933        -0.000000      0.000000      0.143355
      0.00000      0.00000     38.07731        -0.000000     -0.000000     -0.298162
      2.00932      2.37830     40.20042        -0.000000     -0.000000     -0.330678
      2.00932      2.37830     35.95420        -0.000000     -0.000000     -0.304302
      0.00000      0.00000     33.83109        -0.000000     -0.000000     -0.303218
      0.00000      0.00000     46.56976        -0.000000     -0.000000     -0.621905
      0.00000      0.00000     25.33864        -0.000000      0.000000     -0.291119
      2.00932      2.37830     31.70798        -0.000000      0.000000     -0.303232
      0.00000      0.00000     29.58487        -0.000000      0.000000     -0.302957
      2.00932      2.37830     23.21553        -0.000000     -0.000000     -0.239430
      2.00932      2.37830     44.44665        -0.000000     -0.000000     -0.454201
      0.00000      0.00000     42.32354        -0.000000     -0.000000     -0.228225
      2.00932      2.37830     27.46176        -0.000000     -0.000000     -0.302879
      0.00000      0.00000     40.07119         0.000000      0.000000      0.109597
      2.00932      2.37830     37.94808        -0.000000     -0.000000      0.154912
      2.00932      2.37830     29.45563        -0.000000     -0.000000      0.151513
      0.00000      0.00000     35.82497        -0.000000     -0.000000      0.150696
      0.00000      0.00000     44.31742         0.000000     -0.000000     -1.478976
      0.00000      0.00000     31.57875         0.000000     -0.000000      0.151115
      2.00932      2.37830     25.20941         0.000000      0.000000      0.138312
      0.00000      0.00000     27.33252        -0.000000     -0.000000      0.152594
      2.00932      2.37830     20.96319         0.000000     -0.000000     -1.886464
      0.00000      0.00000     23.08630        -0.000000     -0.000000     -0.353878
      2.00932      2.37830     33.70186         0.000000      0.000000      0.151187
      2.00932      2.37830     42.19430         0.000000     -0.000000      0.193534
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000154


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -238.74628638 eV

  energy  without entropy=     -238.74139240  energy(sigma->0) =     -238.74383939
 


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


    POTLOK:  cpu time      0.4189: real time      0.4222


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


 writing wavefunctions
     LOOP+:  cpu time    163.9501: real time    165.3746
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   209745. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      43582. kBytes
   fftplans  :      29811. kBytes
   grid      :      51663. kBytes
   one-center:         27. kBytes
   wavefun   :      54662. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      194.521
                            User time (sec):      172.523
                          System time (sec):       21.998
                         Elapsed time (sec):      196.697
  
                   Maximum memory used (kb):      558372.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       149442
                          Major page faults:          132
                 Voluntary context switches:         1465
