 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:42:05
 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  0.615-  17 1.09  29 1.16
   2  0.500  0.500  0.549-  15 1.09  35 1.16
   3  0.000  0.000  0.483-  16 1.09  30 1.16
   4  0.500  0.500  0.505-  19 1.09  27 1.16
   5  0.000  0.000  0.527-  13 1.09  28 1.16
   6  0.000  0.000  0.571-  23 1.09  25 1.16
   7  0.500  0.500  0.637-  22 1.09  36 1.16
   8  0.000  0.000  0.440-  20 1.09  32 1.16
   9  0.500  0.500  0.593-  14 1.09  26 1.16
  10  0.000  0.000  0.396-  18 1.09  34 1.16
  11  0.500  0.500  0.418-  21 1.09  33 1.16
  12  0.500  0.500  0.462-  24 1.09  31 1.16
  13  0.000  0.000  0.538-   5 1.09
  14  0.500  0.500  0.604-   9 1.09
  15  0.500  0.500  0.560-   2 1.09
  16  0.000  0.000  0.495-   3 1.09
  17  0.000  0.000  0.626-   1 1.09
  18  0.000  0.000  0.407-  10 1.09
  19  0.500  0.500  0.517-   4 1.09
  20  0.000  0.000  0.451-   8 1.09
  21  0.500  0.500  0.429-  11 1.09
  22  0.500  0.500  0.648-   7 1.09
  23  0.000  0.000  0.582-   6 1.09
  24  0.500  0.500  0.473-  12 1.09
  25  0.000  0.000  0.559-   6 1.16
  26  0.500  0.500  0.581-   9 1.16
  27  0.500  0.500  0.493-   4 1.16
  28  0.000  0.000  0.515-   5 1.16
  29  0.000  0.000  0.603-   1 1.16
  30  0.000  0.000  0.471-   3 1.16
  31  0.500  0.500  0.450-  12 1.16
  32  0.000  0.000  0.428-   8 1.16
  33  0.500  0.500  0.406-  11 1.16
  34  0.000  0.000  0.384-  10 1.16
  35  0.500  0.500  0.537-   2 1.16
  36  0.500  0.500  0.625-   7 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     1.7548217468
 C/A-ratio  =     9.9299354872
 COS(alpha) =     0.0074850371
 COS(beta)  =     0.1181952190
 COS(gamma) =     0.8391071173
  
  Lattice vectors:
  
 A1 = (  -5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (  -8.6086520771,   5.5807128916,   0.0000000000)
 A3 = (  -6.8616897867,  -9.7858234564, -56.8102684848)


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


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 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    1853.5370

  direct lattice vectors                    reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -70.427820676-34.859879676 56.810268485     0.000000000  0.000000000  0.017602452

  length of vectors
     5.846349083  6.376181981 96.967498377     0.248841019  0.210234001  0.017602452

  position of ions in fractional coordinates (direct lattice)
     1.000000000  1.000000000  0.614790039
     0.500000000  0.500000000  0.549104787
     1.000000000  1.000000000  0.483419535
     0.500000000  0.500000000  0.505314619
     1.000000000  1.000000000  0.527209703
     1.000000000  1.000000000  0.570999871
     0.500000000  0.500000000  0.636685123
     1.000000000  1.000000000  0.439629367
     0.500000000  0.500000000  0.592894955
     1.000000000  1.000000000  0.395839199
     0.500000000  0.500000000  0.417734283
     0.500000000  0.500000000  0.461524451
     1.000000000  1.000000000  0.538475549
     0.500000000  0.500000000  0.604160801
     0.500000000  0.500000000  0.560370633
     1.000000000  1.000000000  0.494685381
     1.000000000  1.000000000  0.626055885
     1.000000000  1.000000000  0.407105045
     0.500000000  0.500000000  0.516580465
     1.000000000  1.000000000  0.450895213
     0.500000000  0.500000000  0.429000129
     0.500000000  0.500000000  0.647950968
     1.000000000  1.000000000  0.582265717
     0.500000000  0.500000000  0.472790297
     1.000000000  1.000000000  0.559037896
     0.500000000  0.500000000  0.580932980
     0.500000000  0.500000000  0.493352645
     1.000000000  1.000000000  0.515247728
     1.000000000  1.000000000  0.602828064
     1.000000000  1.000000000  0.471457561
     0.500000000  0.500000000  0.449562477
     1.000000000  1.000000000  0.427667393
     0.500000000  0.500000000  0.405772309
     1.000000000  1.000000000  0.383877225
     0.500000000  0.500000000  0.537142812
     0.500000000  0.500000000  0.624723148

  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)
     0.034209384 -0.018904989  0.030808985     0.200000000 -0.000000000 -0.000000000
     0.000000000  0.035837715  0.021990715     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.017602452     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.017602452

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 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      2.000000
  0.400000  0.200000 -0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000 -0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      2.000000
  0.400000  0.400000 -0.000000      2.000000
 -0.400000  0.400000 -0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209 -0.018905  0.030809      2.000000
  0.068419 -0.037810  0.061618      2.000000
  0.000000  0.035838  0.021991      2.000000
  0.034209  0.016933  0.052800      2.000000
  0.068419 -0.001972  0.083609      2.000000
 -0.068419  0.073648 -0.039627      2.000000
 -0.034209  0.054743 -0.008818      2.000000
  0.000000  0.071675  0.043981      2.000000
  0.034209  0.052770  0.074790      2.000000
  0.068419  0.033865  0.105599      2.000000
 -0.068419  0.109485 -0.017637      2.000000
 -0.034209  0.090580  0.013172      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   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=  24671
   dimension x,y,z NGX =    60 NGY =   64 NGZ =  960
   dimension x,y,z NGXF=   120 NGYF=  128 NGZF= 1920
   support grid    NGXF=   120 NGYF=  128 NGZF= 1920
   ions per type =              12  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.69, 16.46 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.37, 32.92 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.  14.30 15.60237.19*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=  -0.781E-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.               =      51.49       347.45
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.657357  1.242225  5.879331  0.432119
  Thomas-Fermi vector in A             =   1.728839
 
 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 :     1853.54
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -70.427820676-34.859879676 56.810268485     0.000000000  0.000000000  0.017602452

  length of vectors
     5.846349083  6.376181981 96.967498377     0.248841019  0.210234001  0.017602452


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1853.54
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -70.427820676-34.859879676 56.810268485     0.000000000  0.000000000  0.017602452

  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
   0.03420938 -0.01890499  0.03080898       0.080
   0.06841877 -0.03780998  0.06161797       0.080
   0.00000000  0.03583772  0.02199072       0.080
   0.03420938  0.01693273  0.05279970       0.080
   0.06841877 -0.00197226  0.08360869       0.080
  -0.06841877  0.07364769 -0.03962725       0.080
  -0.03420938  0.05474270 -0.00881827       0.080
   0.00000000  0.07167543  0.04398143       0.080
   0.03420938  0.05277044  0.07479042       0.080
   0.06841877  0.03386545  0.10559940       0.080
  -0.06841877  0.10948541 -0.01763654       0.080
  -0.03420938  0.09058042  0.01317245       0.080
 
 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       0.080
   0.40000000  0.20000000 -0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000 -0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.080
   0.40000000  0.40000000 -0.00000000       0.080
  -0.40000000  0.40000000 -0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.61479004
   0.50000000  0.50000000  0.54910479
   0.00000000  0.00000000  0.48341954
   0.50000000  0.50000000  0.50531462
   0.00000000  0.00000000  0.52720970
   0.00000000  0.00000000  0.57099987
   0.50000000  0.50000000  0.63668512
   0.00000000  0.00000000  0.43962937
   0.50000000  0.50000000  0.59289495
   0.00000000  0.00000000  0.39583920
   0.50000000  0.50000000  0.41773428
   0.50000000  0.50000000  0.46152445
   0.00000000  0.00000000  0.53847555
   0.50000000  0.50000000  0.60416080
   0.50000000  0.50000000  0.56037063
   0.00000000  0.00000000  0.49468538
   0.00000000  0.00000000  0.62605588
   0.00000000  0.00000000  0.40710505
   0.50000000  0.50000000  0.51658046
   0.00000000  0.00000000  0.45089521
   0.50000000  0.50000000  0.42900013
   0.50000000  0.50000000  0.64795097
   0.00000000  0.00000000  0.58226572
   0.50000000  0.50000000  0.47279030
   0.00000000  0.00000000  0.55903790
   0.50000000  0.50000000  0.58093298
   0.50000000  0.50000000  0.49335264
   0.00000000  0.00000000  0.51524773
   0.00000000  0.00000000  0.60282806
   0.00000000  0.00000000  0.47145756
   0.50000000  0.50000000  0.44956248
   0.00000000  0.00000000  0.42766739
   0.50000000  0.50000000  0.40577231
   0.00000000  0.00000000  0.38387722
   0.50000000  0.50000000  0.53714281
   0.50000000  0.50000000  0.62472315
 
 position of ions in cartesian coordinates  (Angst):
 -43.29832260-21.43150677 34.92638716
 -34.20705588-16.35137035 31.19479037
 -34.04618433-16.85194683 27.46319358
 -31.12300979-14.82485037 28.70705918
 -37.13023042-18.37846681 29.95092477
 -40.21427651-19.90498679 32.43865597
 -40.37514805-19.40441032 36.17025275
 -30.96213824-15.32542684 24.97546239
 -37.29110197-17.87789034 33.68252156
 -27.87809215-13.79890686 22.48773119
 -24.95491761-11.77181041 23.73159679
 -28.03896370-13.29833039 26.21932798
 -37.92365939-18.77119284 30.59094050
 -38.08453094-18.27061637 34.32253729
 -35.00048485-16.74409639 31.83480610
 -34.83961330-17.24467286 28.10320931
 -44.09175157-21.82423281 35.56640289
 -28.67152112-14.19163289 23.12774692
 -31.91643876-15.21757640 29.34707491
 -31.75556721-15.71815288 25.61547812
 -25.74834658-12.16453644 24.37161252
 -41.16857703-19.79713635 36.81026848
 -41.00770548-20.29771282 33.07867170
 -28.83239267-13.69105642 26.85934371
 -39.37182071-19.48799380 31.75909298
 -36.44864617-17.46089735 33.00295858
 -30.28055399-14.40785738 28.02749619
 -36.28777462-17.96147382 29.27136179
 -42.45586680-21.01451378 34.24682418
 -33.20372854-16.43495384 26.78363060
 -27.19650790-12.88133740 25.53976500
 -30.11968245-14.90843385 24.29589940
 -24.11246182-11.35481742 23.05203381
 -27.03563636-13.38191387 21.80816821
 -33.36460008-15.93437736 30.51522739
 -39.53269226-18.98741733 35.49068977
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  113729
 k-point   2 :   0.2000-0.0000-0.0000  plane waves:  113681
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  113696
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  113682
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  113698
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  113641
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  113643
 k-point   8 :  -0.2000 0.2000-0.0000  plane waves:  113676
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  113643
 k-point  10 :   0.2000 0.4000-0.0000  plane waves:  113523
 k-point  11 :   0.4000 0.4000-0.0000  plane waves:  113599
 k-point  12 :  -0.4000 0.4000-0.0000  plane waves:  113540
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  113600

 maximum and minimum number of plane-waves per node :     28459    28348

 maximum number of plane-waves:    113729
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   15   IZMAX=  237
   IXMIN=  -14   IYMIN=  -15   IZMIN= -237


 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   490589. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87392. kBytes
   fftplans  :      91755. kBytes
   grid      :     162806. kBytes
   one-center:         27. kBytes
   wavefun   :     118609. kBytes
 
     INWAV:  cpu time      5.6970: real time      5.7414
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 31   NGZ =473
  (NGX  =120   NGY  =128   NGZ  =***)
  gives a total of 425227 points

 initial charge density was supplied:
 number of electron     120.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1926 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.144
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 2x 2x18

    FEWALD:  cpu time      0.0031: real time      0.0031


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




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


    POTLOK:  cpu time      1.3610: real time      1.3679
    SETDIJ:  cpu time      0.0091: real time      0.0091
     EDDAV:  cpu time     43.6156: real time     43.9545
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      3.4027: real time      3.4306
    MIXING:  cpu time      0.0483: real time      0.0487
    --------------------------------------------
      LOOP:  cpu time     48.4387: real time     48.8130

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.2368573E+03  (-0.1749900E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4997750 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.022820      0.506268     -0.825053 electrons x Angstroem
 Tr[quadrupol]     -1019.002008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.160382 eV
 added-field ion interaction         18.249606 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70798E-01    rms(broyden)= 0.70798E-01
  rms(prec ) = 0.85503E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.67808908
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.67838280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20450500
  PAW double counting   =     10801.35943329   -10826.24110093
  entropy T*S    EENTRO =        -0.00864341
  eigenvalues    EBANDS =     -1540.75299014
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85725466 eV

  energy without entropy =     -236.84861125  energy(sigma->0) =     -236.85293295


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




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


    POTLOK:  cpu time      1.3364: real time      1.3461
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     44.2283: real time     44.5820
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      3.3374: real time      3.3603
    MIXING:  cpu time      0.0490: real time      0.0493
    --------------------------------------------
      LOOP:  cpu time     48.9571: real time     49.3437

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.1497861E+00  (-0.2206216E-01)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5305759 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.962210      0.476268     -0.776163 electrons x Angstroem
 Tr[quadrupol]     -1018.251954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141938 eV
 added-field ion interaction         17.168189 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15062E+00    rms(broyden)= 0.15062E+00
  rms(prec ) = 0.16851E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3137
  0.3137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.61511569
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104225.12201192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.07903367
  PAW double counting   =     10793.50024409   -10818.37170569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1543.28955183
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -237.00704073 eV

  energy without entropy =     -237.00704073  energy(sigma->0) =     -237.00704073


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




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


    POTLOK:  cpu time      1.3401: real time      1.3470
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     42.1734: real time     42.4988
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      3.3568: real time      3.3779
    MIXING:  cpu time      0.0497: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     46.9254: real time     47.2791

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.9488043E-01  (-0.3318846E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5245159 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.982914      0.486516     -0.792863 electrons x Angstroem
 Tr[quadrupol]     -1018.424547

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148111 eV
 added-field ion interaction         17.537599 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12132E+00    rms(broyden)= 0.12132E+00
  rms(prec ) = 0.14133E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3845
  0.3845  0.3845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        51.97835178
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104226.81524378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.16208789
  PAW double counting   =     10798.05049309   -10822.93091099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -1541.93877355
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.91216030 eV

  energy without entropy =     -236.91216030  energy(sigma->0) =     -236.91216030


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




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


    POTLOK:  cpu time      1.3430: real time      1.3506
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     44.5103: real time     44.8677
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      3.3649: real time      3.3924
    MIXING:  cpu time      0.0502: real time      0.0508
    --------------------------------------------
      LOOP:  cpu time     49.2743: real time     49.6674

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.4403708E-01  (-0.1218391E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5221005 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996722      0.493351     -0.804001 electrons x Angstroem
 Tr[quadrupol]     -1018.544912

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.152302 eV
 added-field ion interaction         17.783963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10521E+00    rms(broyden)= 0.10521E+00
  rms(prec ) = 0.12603E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4216
  0.3723  0.4463  0.4463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.22052562
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104227.47846372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18621670
  PAW double counting   =     10799.91882255   -10824.79971363
  entropy T*S    EENTRO =        -0.00035531
  eigenvalues    EBANDS =     -1541.49699069
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.86812322 eV

  energy without entropy =     -236.86776791  energy(sigma->0) =     -236.86794556


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




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


    POTLOK:  cpu time      1.3441: real time      1.3526
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     42.9333: real time     43.2722
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      3.3660: real time      3.3872
    MIXING:  cpu time      0.0498: real time      0.0500
    --------------------------------------------
      LOOP:  cpu time     47.6987: real time     48.0676

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.6648605E-02  (-0.1109939E-03)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5212777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.000658      0.495299     -0.807176 electrons x Angstroem
 Tr[quadrupol]     -1018.583954

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.153507 eV
 added-field ion interaction         17.854190 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.92628E-01    rms(broyden)= 0.92628E-01
  rms(prec ) = 0.11073E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5988
  0.6829  0.6829  0.5146  0.5146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.28954728
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104227.57051841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.18642711
  PAW double counting   =     10800.25571275   -10825.13609804
  entropy T*S    EENTRO =        -0.00178143
  eigenvalues    EBANDS =     -1541.46659914
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.86147461 eV

  energy without entropy =     -236.85969318  energy(sigma->0) =     -236.86058390


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




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


    POTLOK:  cpu time      1.3467: real time      1.3539
    SETDIJ:  cpu time      0.0349: real time      0.0350
     EDDAV:  cpu time     44.7283: real time     45.0760
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      3.3954: real time      3.4237
    MIXING:  cpu time      0.0519: real time      0.0521
    --------------------------------------------
      LOOP:  cpu time     49.5583: real time     49.9419

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.9808097E-03  (-0.7170455E-02)
 number of electron     120.0000000 magnetization 
 augmentation part        3.4994849 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.013938      0.501872     -0.817889 electrons x Angstroem
 Tr[quadrupol]     -1018.743510

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157609 eV
 added-field ion interaction         18.091143 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12450E+00    rms(broyden)= 0.12450E+00
  rms(prec ) = 0.14911E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4845
  0.6404  0.6404  0.5124  0.5124  0.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.52239913
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.09890414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20047270
  PAW double counting   =     10801.29332301   -10826.17471894
  entropy T*S    EENTRO =        -0.00967067
  eigenvalues    EBANDS =     -1541.17523014
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.86049380 eV

  energy without entropy =     -236.85082313  energy(sigma->0) =     -236.85565847


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




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


    POTLOK:  cpu time      1.3433: real time      1.3503
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     40.9812: real time     41.3081
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.3894: real time      3.4160
    MIXING:  cpu time      0.0511: real time      0.0514
    --------------------------------------------
      LOOP:  cpu time     45.7713: real time     46.1321

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.3776613E-02  (-0.4903084E-04)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5039774 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.014623      0.502211     -0.818441 electrons x Angstroem
 Tr[quadrupol]     -1018.781972

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.157822 eV
 added-field ion interaction         18.103360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.73573E-01    rms(broyden)= 0.73573E-01
  rms(prec ) = 0.88524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4785
  0.5494  0.5494  0.5144  0.5144  0.3717  0.3717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.53440328
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.17146652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20185855
  PAW double counting   =     10801.22728339   -10826.10922512
  entropy T*S    EENTRO =        -0.00846252
  eigenvalues    EBANDS =     -1541.11294350
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85671719 eV

  energy without entropy =     -236.84825467  energy(sigma->0) =     -236.85248593


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




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


    POTLOK:  cpu time      1.3492: real time      1.3563
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     44.4722: real time     44.8627
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.3901: real time      3.4120
    MIXING:  cpu time      0.0539: real time      0.0542
    --------------------------------------------
      LOOP:  cpu time     49.2719: real time     49.6917

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1129755E-02  (-0.6849964E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5051384 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016736      0.503257     -0.820145 electrons x Angstroem
 Tr[quadrupol]     -1018.840956

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158480 eV
 added-field ion interaction         18.141059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54604E-01    rms(broyden)= 0.54604E-01
  rms(prec ) = 0.65816E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5933
  0.5200  0.5200  0.8166  0.6784  0.6784  0.4698  0.4698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.57144434
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.24032902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.20132263
  PAW double counting   =     10801.23995019   -10826.12201144
  entropy T*S    EENTRO =        -0.00815243
  eigenvalues    EBANDS =     -1541.07964697
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85558743 eV

  energy without entropy =     -236.84743500  energy(sigma->0) =     -236.85151122


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




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


    POTLOK:  cpu time      1.3482: real time      1.3553
    SETDIJ:  cpu time      0.0051: real time      0.0052
     EDDAV:  cpu time     42.5909: real time     42.9350
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      3.3979: real time      3.4208
    MIXING:  cpu time      0.0534: real time      0.0538
    --------------------------------------------
      LOOP:  cpu time     47.3970: real time     47.7714

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.1790826E-03  (-0.4457431E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5040247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020176      0.504960     -0.822920 electrons x Angstroem
 Tr[quadrupol]     -1018.922050

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.159554 eV
 added-field ion interaction         18.202433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48858E-01    rms(broyden)= 0.48858E-01
  rms(prec ) = 0.58842E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6601
  1.6437  0.5255  0.5255  0.6388  0.6388  0.4504  0.4504  0.4076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.63174357
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.29943029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19903971
  PAW double counting   =     10801.17663050   -10826.05873513
  entropy T*S    EENTRO =        -0.00824274
  eigenvalues    EBANDS =     -1541.07824922
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85540835 eV

  energy without entropy =     -236.84716561  energy(sigma->0) =     -236.85128698


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




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


    POTLOK:  cpu time      1.3493: real time      1.3567
    SETDIJ:  cpu time      0.0049: real time      0.0049
     EDDAV:  cpu time     40.7835: real time     41.1035
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.3898: real time      3.4132
    MIXING:  cpu time      0.0544: real time      0.0547
    --------------------------------------------
      LOOP:  cpu time     45.5835: real time     45.9348

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.1218388E-02  (-0.3412489E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5112206 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016484      0.503132     -0.819942 electrons x Angstroem
 Tr[quadrupol]     -1018.855087

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158401 eV
 added-field ion interaction         18.136553 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56913E-02    rms(broyden)= 0.56902E-02
  rms(prec ) = 0.83148E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  1.4010  0.5276  0.5276  0.6431  0.6431  0.4844  0.4844  0.4469  0.2614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.56701652
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.08386663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19667642
  PAW double counting   =     10800.96821077   -10825.85028722
  entropy T*S    EENTRO =        -0.00624489
  eigenvalues    EBANDS =     -1541.22753020
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85418996 eV

  energy without entropy =     -236.84794508  energy(sigma->0) =     -236.85106752


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




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


    POTLOK:  cpu time      1.3462: real time      1.3542
    SETDIJ:  cpu time      0.0048: real time      0.0048
     EDDAV:  cpu time     43.0128: real time     43.3528
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      3.4036: real time      3.4267
    MIXING:  cpu time      0.0565: real time      0.0568
    --------------------------------------------
      LOOP:  cpu time     47.8255: real time     48.1968

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) :-0.8771749E-04  (-0.7264625E-05)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5125051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016353      0.503068     -0.819837 electrons x Angstroem
 Tr[quadrupol]     -1018.859973

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158361 eV
 added-field ion interaction         18.134233 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16255E-01    rms(broyden)= 0.16255E-01
  rms(prec ) = 0.19697E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5541
  1.3834  0.5277  0.5277  0.6463  0.6463  0.4883  0.4883  0.4216  0.2056  0.2056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.56473710
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.06882666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19629781
  PAW double counting   =     10800.92257127   -10825.80465674
  entropy T*S    EENTRO =        -0.00578615
  eigenvalues    EBANDS =     -1541.24044957
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85427768 eV

  energy without entropy =     -236.84849153  energy(sigma->0) =     -236.85138461


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




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


    POTLOK:  cpu time      1.3483: real time      1.3563
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     33.2778: real time     33.5480
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      3.4041: real time      3.4262
    MIXING:  cpu time      0.0570: real time      0.0573
    --------------------------------------------
      LOOP:  cpu time     38.0934: real time     38.3940

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3132770E-04  (-0.9061916E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5122329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016484      0.503132     -0.819942 electrons x Angstroem
 Tr[quadrupol]     -1018.861012

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158401 eV
 added-field ion interaction         18.136565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13820E-01    rms(broyden)= 0.13820E-01
  rms(prec ) = 0.16887E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6121
  1.3841  0.6671  0.6671  0.5225  0.5225  0.6030  0.6030  0.4587  0.4587  0.4967
  0.3493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.56702823
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.07059342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19625011
  PAW double counting   =     10800.93807485   -10825.82015796
  entropy T*S    EENTRO =        -0.00588476
  eigenvalues    EBANDS =     -1541.24079866
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85424635 eV

  energy without entropy =     -236.84836160  energy(sigma->0) =     -236.85130397


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




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


    POTLOK:  cpu time      1.3461: real time      1.3531
    SETDIJ:  cpu time      0.0086: real time      0.0087
     EDDAV:  cpu time     32.4223: real time     32.7174
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time     33.7786: real time     34.0808

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.4669891E-07  (-0.1114085E-07)
 number of electron     120.0000000 magnetization 
 augmentation part        3.5122329 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016484      0.503132     -0.819942 electrons x Angstroem
 Tr[quadrupol]     -1018.861014

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.158401 eV
 added-field ion interaction         18.136565 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        52.56702803
  Ewald energy   TEWEN  =     99987.30164707
  -Hartree energ DENC   =   -104228.07060610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       427.19625100
  PAW double counting   =     10800.93810511   -10825.82018821
  entropy T*S    EENTRO =        -0.00588470
  eigenvalues    EBANDS =     -1541.24078670
  atomic energy  EATOM  =      5090.28018819
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -236.85424631 eV

  energy without entropy =     -236.84836161  energy(sigma->0) =     -236.85130396


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




 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 -63.5736       2 -61.1712       3 -59.0595       4 -59.7618       5 -60.4641
       6 -61.8652       7 -63.7459       8 -57.6443       9 -62.5436      10 -56.7843
      11 -56.9823      12 -58.3722      13 -44.4750      14 -46.5003      15 -45.1825
      16 -43.0721      17 -47.7233      18 -40.5725      19 -43.7740      20 -41.6511
      21 -40.9793      22 -48.0485      23 -45.8900      24 -42.3777      25 -75.4419
      26 -76.1438      27 -73.3446      28 -74.0469      29 -77.0399      30 -72.6419
      31 -71.9536      32 -71.2236      33 -70.5658      34 -70.3724      35 -74.7551
      36 -77.2182
 
 
 
 E-fermi :  -5.1121     XC(G=0):  -2.3224     alpha+bet : -1.2403

 Fermi energy:        -5.1121405390

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.4007      2.00000
      2     -26.1565      2.00000
      3     -25.2828      2.00000
      4     -24.5771      2.00000
      5     -23.8897      2.00000
      6     -23.1819      2.00000
      7     -22.4794      2.00000
      8     -21.7773      2.00000
      9     -21.0894      2.00000
     10     -20.3444      2.00000
     11     -19.7008      2.00000
     12     -19.4801      2.00000
     13     -18.2103      2.00000
     14     -17.9252      2.00000
     15     -16.9768      2.00000
     16     -16.3547      2.00000
     17     -15.6515      2.00000
     18     -14.9456      2.00000
     19     -14.2442      2.00000
     20     -13.5421      2.00000
     21     -12.8491      2.00000
     22     -12.7832      2.00000
     23     -12.6587      2.00000
     24     -12.5181      2.00000
     25     -12.3317      2.00000
     26     -12.1633      2.00000
     27     -12.1239      2.00000
     28     -12.0614      2.00000
     29     -11.5162      2.00000
     30     -11.4238      2.00000
     31     -11.3357      2.00000
     32     -11.2962      2.00000
     33     -11.0247      2.00000
     34     -10.8254      2.00000
     35     -10.6031      2.00000
     36     -10.5768      2.00000
     37     -10.1249      2.00000
     38      -9.9112      2.00000
     39      -9.8892      2.00000
     40      -9.4206      2.00000
     41      -9.2058      2.00000
     42      -9.1823      2.00000
     43      -8.7194      2.00000
     44      -8.5024      2.00000
     45      -8.4791      2.00000
     46      -8.0155      2.00000
     47      -7.8018      2.00000
     48      -7.7780      2.00000
     49      -7.3195      2.00000
     50      -7.1130      2.00000
     51      -7.0872      2.00000
     52      -6.6317      2.00000
     53      -6.3813      2.00000
     54      -6.3408      2.00000
     55      -5.7420      2.00000
     56      -5.6751      2.00000
     57      -5.6286      2.00000
     58      -5.2738      2.00000
     59      -5.2146      2.00000
     60      -5.1419      1.96473
     61      -5.0841      0.04710
     62      -5.0221      0.00000
     63      -4.7117      0.00000
     64      -4.5572      0.00000
     65      -4.3288      0.00000
     66      -4.1943      0.00000
     67      -4.0454      0.00000
     68      -3.7646      0.00000
     69      -3.4395      0.00000
     70      -3.1159      0.00000
     71      -3.0459      0.00000
     72      -2.7201      0.00000
     73      -2.5466      0.00000
     74      -2.3966      0.00000
     75      -2.2612      0.00000
     76      -1.8454      0.00000
     77      -1.6907      0.00000
     78      -1.5062      0.00000
     79      -1.2597      0.00000
     80      -1.0943      0.00000

 k-point     2 :       0.2000   -0.0000   -0.0000
  band No.  band energies     occupation 
      1     -26.3971      2.00000
      2     -26.1589      2.00000
      3     -25.2825      2.00000
      4     -24.5769      2.00000
      5     -23.8896      2.00000
      6     -23.1818      2.00000
      7     -22.4793      2.00000
      8     -21.7772      2.00000
      9     -21.0893      2.00000
     10     -20.3441      2.00000
     11     -19.6993      2.00000
     12     -19.4828      2.00000
     13     -18.2139      2.00000
     14     -17.9326      2.00000
     15     -16.9826      2.00000
     16     -16.3611      2.00000
     17     -15.6576      2.00000
     18     -14.9520      2.00000
     19     -14.2507      2.00000
     20     -13.5486      2.00000
     21     -12.8557      2.00000
     22     -12.8127      2.00000
     23     -12.5833      2.00000
     24     -12.5329      2.00000
     25     -12.3437      2.00000
     26     -12.1565      2.00000
     27     -12.1309      2.00000
     28     -12.0333      2.00000
     29     -11.5387      2.00000
     30     -11.4278      2.00000
     31     -11.3197      2.00000
     32     -11.2665      2.00000
     33     -11.0285      2.00000
     34     -10.8459      2.00000
     35     -10.5900      2.00000
     36     -10.5513      2.00000
     37     -10.1454      2.00000
     38      -9.9039      2.00000
     39      -9.8581      2.00000
     40      -9.4413      2.00000
     41      -9.1956      2.00000
     42      -9.1536      2.00000
     43      -8.7402      2.00000
     44      -8.4922      2.00000
     45      -8.4507      2.00000
     46      -8.0364      2.00000
     47      -7.7915      2.00000
     48      -7.7494      2.00000
     49      -7.3405      2.00000
     50      -7.1092      2.00000
     51      -7.0546      2.00000
     52      -6.6522      2.00000
     53      -6.3605      2.00000
     54      -6.3232      2.00000
     55      -5.7750      2.00000
     56      -5.6779      2.00000
     57      -5.5968      2.00000
     58      -5.2649      2.00000
     59      -5.2174      2.00000
     60      -5.1456      1.98210
     61      -5.0213      0.00000
     62      -4.8539      0.00000
     63      -4.7273      0.00000
     64      -4.4628      0.00000
     65      -4.1501      0.00000
     66      -4.1151      0.00000
     67      -4.0474      0.00000
     68      -3.5401      0.00000
     69      -3.3466      0.00000
     70      -3.1550      0.00000
     71      -2.8815      0.00000
     72      -2.6949      0.00000
     73      -2.5184      0.00000
     74      -2.4367      0.00000
     75      -2.1330      0.00000
     76      -1.8493      0.00000
     77      -1.7693      0.00000
     78      -1.5457      0.00000
     79      -1.4071      0.00000
     80      -1.1634      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.3910      2.00000
      2     -26.1627      2.00000
      3     -25.2820      2.00000
      4     -24.5767      2.00000
      5     -23.8895      2.00000
      6     -23.1817      2.00000
      7     -22.4791      2.00000
      8     -21.7771      2.00000
      9     -21.0893      2.00000
     10     -20.3437      2.00000
     11     -19.6968      2.00000
     12     -19.4873      2.00000
     13     -18.2197      2.00000
     14     -17.9444      2.00000
     15     -16.9918      2.00000
     16     -16.3716      2.00000
     17     -15.6675      2.00000
     18     -14.9626      2.00000
     19     -14.2614      2.00000
     20     -13.5592      2.00000
     21     -12.8670      2.00000
     22     -12.8193      2.00000
     23     -12.5989      2.00000
     24     -12.4562      2.00000
     25     -12.3426      2.00000
     26     -12.1431      2.00000
     27     -12.1330      2.00000
     28     -12.0274      2.00000
     29     -11.5593      2.00000
     30     -11.4344      2.00000
     31     -11.3113      2.00000
     32     -11.2161      2.00000
     33     -11.0351      2.00000
     34     -10.8658      2.00000
     35     -10.5863      2.00000
     36     -10.5053      2.00000
     37     -10.1650      2.00000
     38      -9.8992      2.00000
     39      -9.8142      2.00000
     40      -9.4611      2.00000
     41      -9.1913      2.00000
     42      -9.1084      2.00000
     43      -8.7602      2.00000
     44      -8.4878      2.00000
     45      -8.4058      2.00000
     46      -8.0565      2.00000
     47      -7.7876      2.00000
     48      -7.7039      2.00000
     49      -7.3620      2.00000
     50      -7.1050      2.00000
     51      -7.0121      2.00000
     52      -6.6737      2.00000
     53      -6.3536      2.00000
     54      -6.2798      2.00000
     55      -5.7974      2.00000
     56      -5.6847      2.00000
     57      -5.5844      2.00000
     58      -5.2465      2.00000
     59      -5.2149      2.00000
     60      -5.1475      1.98769
     61      -5.1108      0.92700
     62      -4.5992      0.00000
     63      -4.4172      0.00000
     64      -4.1646      0.00000
     65      -4.1495      0.00000
     66      -3.7152      0.00000
     67      -3.4036      0.00000
     68      -3.3416      0.00000
     69      -3.2300      0.00000
     70      -3.0157      0.00000
     71      -2.9417      0.00000
     72      -2.7453      0.00000
     73      -2.5942      0.00000
     74      -2.4775      0.00000
     75      -2.3357      0.00000
     76      -2.2645      0.00000
     77      -2.1587      0.00000
     78      -1.9163      0.00000
     79      -1.8040      0.00000
     80      -1.7119      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3973      2.00000
      2     -26.1590      2.00000
      3     -25.2826      2.00000
      4     -24.5771      2.00000
      5     -23.8898      2.00000
      6     -23.1820      2.00000
      7     -22.4794      2.00000
      8     -21.7774      2.00000
      9     -21.0895      2.00000
     10     -20.3443      2.00000
     11     -19.6994      2.00000
     12     -19.4828      2.00000
     13     -18.2107      2.00000
     14     -17.9297      2.00000
     15     -16.9817      2.00000
     16     -16.3603      2.00000
     17     -15.6574      2.00000
     18     -14.9516      2.00000
     19     -14.2503      2.00000
     20     -13.5482      2.00000
     21     -12.8563      2.00000
     22     -12.8269      2.00000
     23     -12.5963      2.00000
     24     -12.5081      2.00000
     25     -12.3447      2.00000
     26     -12.1453      2.00000
     27     -12.1298      2.00000
     28     -12.0386      2.00000
     29     -11.5372      2.00000
     30     -11.4293      2.00000
     31     -11.3240      2.00000
     32     -11.2632      2.00000
     33     -11.0310      2.00000
     34     -10.8450      2.00000
     35     -10.5893      2.00000
     36     -10.5496      2.00000
     37     -10.1432      2.00000
     38      -9.9046      2.00000
     39      -9.8564      2.00000
     40      -9.4394      2.00000
     41      -9.1965      2.00000
     42      -9.1516      2.00000
     43      -8.7383      2.00000
     44      -8.4929      2.00000
     45      -8.4487      2.00000
     46      -8.0350      2.00000
     47      -7.7920      2.00000
     48      -7.7476      2.00000
     49      -7.3392      2.00000
     50      -7.1079      2.00000
     51      -7.0538      2.00000
     52      -6.6514      2.00000
     53      -6.3557      2.00000
     54      -6.3263      2.00000
     55      -5.7738      2.00000
     56      -5.6698      2.00000
     57      -5.6067      2.00000
     58      -5.2658      2.00000
     59      -5.2128      2.00000
     60      -5.1400      1.95153
     61      -5.0448      0.00000
     62      -4.8905      0.00000
     63      -4.7198      0.00000
     64      -4.5185      0.00000
     65      -4.1832      0.00000
     66      -4.1183      0.00000
     67      -4.0757      0.00000
     68      -3.5710      0.00000
     69      -3.3533      0.00000
     70      -3.1767      0.00000
     71      -2.9141      0.00000
     72      -2.7124      0.00000
     73      -2.5221      0.00000
     74      -2.4557      0.00000
     75      -2.1422      0.00000
     76      -1.9928      0.00000
     77      -1.8801      0.00000
     78      -1.7662      0.00000
     79      -1.6357      0.00000
     80      -1.3086      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3972      2.00000
      2     -26.1590      2.00000
      3     -25.2826      2.00000
      4     -24.5771      2.00000
      5     -23.8898      2.00000
      6     -23.1820      2.00000
      7     -22.4794      2.00000
      8     -21.7774      2.00000
      9     -21.0895      2.00000
     10     -20.3443      2.00000
     11     -19.6995      2.00000
     12     -19.4828      2.00000
     13     -18.2144      2.00000
     14     -17.9278      2.00000
     15     -16.9758      2.00000
     16     -16.3547      2.00000
     17     -15.6515      2.00000
     18     -14.9460      2.00000
     19     -14.2448      2.00000
     20     -13.5427      2.00000
     21     -12.8501      2.00000
     22     -12.7696      2.00000
     23     -12.6886      2.00000
     24     -12.5656      2.00000
     25     -12.3593      2.00000
     26     -12.1348      2.00000
     27     -12.1246      2.00000
     28     -12.0188      2.00000
     29     -11.5189      2.00000
     30     -11.4215      2.00000
     31     -11.3375      2.00000
     32     -11.2853      2.00000
     33     -11.0239      2.00000
     34     -10.8294      2.00000
     35     -10.6175      2.00000
     36     -10.5552      2.00000
     37     -10.1277      2.00000
     38      -9.9244      2.00000
     39      -9.8649      2.00000
     40      -9.4235      2.00000
     41      -9.2191      2.00000
     42      -9.1596      2.00000
     43      -8.7227      2.00000
     44      -8.5162      2.00000
     45      -8.4560      2.00000
     46      -8.0190      2.00000
     47      -7.8158      2.00000
     48      -7.7552      2.00000
     49      -7.3245      2.00000
     50      -7.1225      2.00000
     51      -7.0652      2.00000
     52      -6.6346      2.00000
     53      -6.3940      2.00000
     54      -6.3202      2.00000
     55      -5.7393      2.00000
     56      -5.6655      2.00000
     57      -5.6305      2.00000
     58      -5.2586      2.00000
     59      -5.2070      2.00000
     60      -5.1308      1.81238
     61      -4.9435      0.00000
     62      -4.8643      0.00000
     63      -4.6890      0.00000
     64      -4.5252      0.00000
     65      -4.1804      0.00000
     66      -4.0949      0.00000
     67      -4.0183      0.00000
     68      -3.6002      0.00000
     69      -3.3540      0.00000
     70      -3.1158      0.00000
     71      -2.9599      0.00000
     72      -2.8006      0.00000
     73      -2.4852      0.00000
     74      -2.3648      0.00000
     75      -2.1789      0.00000
     76      -1.8494      0.00000
     77      -1.6893      0.00000
     78      -1.5773      0.00000
     79      -1.5067      0.00000
     80      -1.1390      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3923      2.00000
      2     -26.1621      2.00000
      3     -25.2823      2.00000
      4     -24.5769      2.00000
      5     -23.8897      2.00000
      6     -23.1818      2.00000
      7     -22.4793      2.00000
      8     -21.7772      2.00000
      9     -21.0895      2.00000
     10     -20.3440      2.00000
     11     -19.6975      2.00000
     12     -19.4864      2.00000
     13     -18.2200      2.00000
     14     -17.9367      2.00000
     15     -16.9818      2.00000
     16     -16.3617      2.00000
     17     -15.6576      2.00000
     18     -14.9527      2.00000
     19     -14.2515      2.00000
     20     -13.5493      2.00000
     21     -12.8569      2.00000
     22     -12.7989      2.00000
     23     -12.6212      2.00000
     24     -12.5846      2.00000
     25     -12.3772      2.00000
     26     -12.1329      2.00000
     27     -12.1066      2.00000
     28     -12.0026      2.00000
     29     -11.5380      2.00000
     30     -11.4245      2.00000
     31     -11.3103      2.00000
     32     -11.2723      2.00000
     33     -11.0265      2.00000
     34     -10.8448      2.00000
     35     -10.5921      2.00000
     36     -10.5456      2.00000
     37     -10.1444      2.00000
     38      -9.9003      2.00000
     39      -9.8531      2.00000
     40      -9.4403      2.00000
     41      -9.1939      2.00000
     42      -9.1491      2.00000
     43      -8.7394      2.00000
     44      -8.4907      2.00000
     45      -8.4459      2.00000
     46      -8.0357      2.00000
     47      -7.7905      2.00000
     48      -7.7448      2.00000
     49      -7.3414      2.00000
     50      -7.1035      2.00000
     51      -7.0506      2.00000
     52      -6.6514      2.00000
     53      -6.3612      2.00000
     54      -6.3173      2.00000
     55      -5.7689      2.00000
     56      -5.6786      2.00000
     57      -5.5916      2.00000
     58      -5.2462      2.00000
     59      -5.1999      2.00000
     60      -5.1346      1.88696
     61      -4.9502      0.00000
     62      -4.6427      0.00000
     63      -4.4376      0.00000
     64      -4.3789      0.00000
     65      -4.0952      0.00000
     66      -3.8774      0.00000
     67      -3.6189      0.00000
     68      -3.3783      0.00000
     69      -3.2057      0.00000
     70      -3.0660      0.00000
     71      -2.8962      0.00000
     72      -2.5737      0.00000
     73      -2.4769      0.00000
     74      -2.4091      0.00000
     75      -2.3705      0.00000
     76      -2.2111      0.00000
     77      -1.9921      0.00000
     78      -1.8266      0.00000
     79      -1.7817      0.00000
     80      -1.6892      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -26.3894      2.00000
      2     -26.1641      2.00000
      3     -25.2820      2.00000
      4     -24.5768      2.00000
      5     -23.8897      2.00000
      6     -23.1818      2.00000
      7     -22.4793      2.00000
      8     -21.7772      2.00000
      9     -21.0895      2.00000
     10     -20.3438      2.00000
     11     -19.6960      2.00000
     12     -19.4888      2.00000
     13     -18.2199      2.00000
     14     -17.9441      2.00000
     15     -16.9913      2.00000
     16     -16.3716      2.00000
     17     -15.6673      2.00000
     18     -14.9624      2.00000
     19     -14.2611      2.00000
     20     -13.5589      2.00000
     21     -12.8662      2.00000
     22     -12.8180      2.00000
     23     -12.6177      2.00000
     24     -12.4856      2.00000
     25     -12.3451      2.00000
     26     -12.1427      2.00000
     27     -12.1043      2.00000
     28     -12.0179      2.00000
     29     -11.5546      2.00000
     30     -11.4341      2.00000
     31     -11.3188      2.00000
     32     -11.2155      2.00000
     33     -11.0350      2.00000
     34     -10.8611      2.00000
     35     -10.5880      2.00000
     36     -10.5034      2.00000
     37     -10.1610      2.00000
     38      -9.9001      2.00000
     39      -9.8123      2.00000
     40      -9.4571      2.00000
     41      -9.1928      2.00000
     42      -9.1066      2.00000
     43      -8.7560      2.00000
     44      -8.4892      2.00000
     45      -8.4040      2.00000
     46      -8.0524      2.00000
     47      -7.7892      2.00000
     48      -7.7021      2.00000
     49      -7.3583      2.00000
     50      -7.1060      2.00000
     51      -7.0099      2.00000
     52      -6.6703      2.00000
     53      -6.3551      2.00000
     54      -6.2776      2.00000
     55      -5.7933      2.00000
     56      -5.6882      2.00000
     57      -5.5814      2.00000
     58      -5.2433      2.00000
     59      -5.2036      2.00000
     60      -5.1380      1.93301
     61      -5.0644      0.00074
     62      -4.5930      0.00000
     63      -4.4072      0.00000
     64      -4.1797      0.00000
     65      -3.5638      0.00000
     66      -3.4887      0.00000
     67      -3.4338      0.00000
     68      -3.3789      0.00000
     69      -3.2449      0.00000
     70      -2.9956      0.00000
     71      -2.8011      0.00000
     72      -2.7043      0.00000
     73      -2.6853      0.00000
     74      -2.6201      0.00000
     75      -2.5843      0.00000
     76      -2.5172      0.00000
     77      -2.2405      0.00000
     78      -2.1006      0.00000
     79      -1.9568      0.00000
     80      -1.9159      0.00000

 k-point     8 :      -0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.3925      2.00000
      2     -26.1621      2.00000
      3     -25.2822      2.00000
      4     -24.5769      2.00000
      5     -23.8897      2.00000
      6     -23.1818      2.00000
      7     -22.4793      2.00000
      8     -21.7772      2.00000
      9     -21.0895      2.00000
     10     -20.3440      2.00000
     11     -19.6972      2.00000
     12     -19.4865      2.00000
     13     -18.2140      2.00000
     14     -17.9397      2.00000
     15     -16.9913      2.00000
     16     -16.3707      2.00000
     17     -15.6671      2.00000
     18     -14.9617      2.00000
     19     -14.2603      2.00000
     20     -13.5581      2.00000
     21     -12.8653      2.00000
     22     -12.8353      2.00000
     23     -12.5955      2.00000
     24     -12.4409      2.00000
     25     -12.3323      2.00000
     26     -12.1412      2.00000
     27     -12.1318      2.00000
     28     -12.0320      2.00000
     29     -11.5540      2.00000
     30     -11.4371      2.00000
     31     -11.3248      2.00000
     32     -11.2127      2.00000
     33     -11.0376      2.00000
     34     -10.8623      2.00000
     35     -10.5875      2.00000
     36     -10.5039      2.00000
     37     -10.1613      2.00000
     38      -9.9031      2.00000
     39      -9.8131      2.00000
     40      -9.4575      2.00000
     41      -9.1948      2.00000
     42      -9.1071      2.00000
     43      -8.7563      2.00000
     44      -8.4911      2.00000
     45      -8.4045      2.00000
     46      -8.0529      2.00000
     47      -7.7904      2.00000
     48      -7.7027      2.00000
     49      -7.3575      2.00000
     50      -7.1092      2.00000
     51      -7.0110      2.00000
     52      -6.6708      2.00000
     53      -6.3555      2.00000
     54      -6.2784      2.00000
     55      -5.7956      2.00000
     56      -5.6814      2.00000
     57      -5.5887      2.00000
     58      -5.2563      2.00000
     59      -5.2154      2.00000
     60      -5.1435      1.97359
     61      -5.0905      0.12550
     62      -4.6633      0.00000
     63      -4.4569      0.00000
     64      -4.4117      0.00000
     65      -4.2522      0.00000
     66      -3.9114      0.00000
     67      -3.6846      0.00000
     68      -3.3740      0.00000
     69      -3.2375      0.00000
     70      -3.0823      0.00000
     71      -2.7664      0.00000
     72      -2.6171      0.00000
     73      -2.5782      0.00000
     74      -2.5438      0.00000
     75      -2.4608      0.00000
     76      -2.0997      0.00000
     77      -2.0291      0.00000
     78      -1.8966      0.00000
     79      -1.8345      0.00000
     80      -1.8260      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3917      2.00000
      2     -26.1632      2.00000
      3     -25.2823      2.00000
      4     -24.5772      2.00000
      5     -23.8899      2.00000
      6     -23.1821      2.00000
      7     -22.4795      2.00000
      8     -21.7774      2.00000
      9     -21.0897      2.00000
     10     -20.3442      2.00000
     11     -19.6969      2.00000
     12     -19.4873      2.00000
     13     -18.2112      2.00000
     14     -17.9368      2.00000
     15     -16.9896      2.00000
     16     -16.3694      2.00000
     17     -15.6670      2.00000
     18     -14.9613      2.00000
     19     -14.2601      2.00000
     20     -13.5581      2.00000
     21     -12.8676      2.00000
     22     -12.8412      2.00000
     23     -12.6245      2.00000
     24     -12.4301      2.00000
     25     -12.3435      2.00000
     26     -12.1399      2.00000
     27     -12.1135      2.00000
     28     -12.0165      2.00000
     29     -11.5605      2.00000
     30     -11.4384      2.00000
     31     -11.3146      2.00000
     32     -11.2092      2.00000
     33     -11.0412      2.00000
     34     -10.8694      2.00000
     35     -10.5811      2.00000
     36     -10.4985      2.00000
     37     -10.1665      2.00000
     38      -9.8954      2.00000
     39      -9.8078      2.00000
     40      -9.4631      2.00000
     41      -9.1877      2.00000
     42      -9.1020      2.00000
     43      -8.7622      2.00000
     44      -8.4840      2.00000
     45      -8.3993      2.00000
     46      -8.0597      2.00000
     47      -7.7834      2.00000
     48      -7.6975      2.00000
     49      -7.3652      2.00000
     50      -7.0990      2.00000
     51      -7.0060      2.00000
     52      -6.6777      2.00000
     53      -6.3482      2.00000
     54      -6.2739      2.00000
     55      -5.8074      2.00000
     56      -5.6641      2.00000
     57      -5.5861      2.00000
     58      -5.2545      2.00000
     59      -5.2083      2.00000
     60      -5.1358      1.90602
     61      -5.1325      1.85100
     62      -4.6374      0.00000
     63      -4.5130      0.00000
     64      -4.3110      0.00000
     65      -4.1930      0.00000
     66      -3.8438      0.00000
     67      -3.5459      0.00000
     68      -3.3880      0.00000
     69      -3.3450      0.00000
     70      -3.2884      0.00000
     71      -3.0435      0.00000
     72      -2.9031      0.00000
     73      -2.6492      0.00000
     74      -2.5796      0.00000
     75      -2.4990      0.00000
     76      -2.3519      0.00000
     77      -2.2235      0.00000
     78      -1.9695      0.00000
     79      -1.9338      0.00000
     80      -1.7806      0.00000

 k-point    10 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3927      2.00000
      2     -26.1624      2.00000
      3     -25.2825      2.00000
      4     -24.5772      2.00000
      5     -23.8899      2.00000
      6     -23.1821      2.00000
      7     -22.4796      2.00000
      8     -21.7775      2.00000
      9     -21.0897      2.00000
     10     -20.3443      2.00000
     11     -19.6975      2.00000
     12     -19.4864      2.00000
     13     -18.2148      2.00000
     14     -17.9320      2.00000
     15     -16.9804      2.00000
     16     -16.3604      2.00000
     17     -15.6573      2.00000
     18     -14.9520      2.00000
     19     -14.2508      2.00000
     20     -13.5487      2.00000
     21     -12.8571      2.00000
     22     -12.8194      2.00000
     23     -12.6403      2.00000
     24     -12.5502      2.00000
     25     -12.3811      2.00000
     26     -12.1311      2.00000
     27     -12.0972      2.00000
     28     -11.9986      2.00000
     29     -11.5373      2.00000
     30     -11.4270      2.00000
     31     -11.3222      2.00000
     32     -11.2594      2.00000
     33     -11.0304      2.00000
     34     -10.8463      2.00000
     35     -10.5943      2.00000
     36     -10.5367      2.00000
     37     -10.1445      2.00000
     38      -9.9041      2.00000
     39      -9.8440      2.00000
     40      -9.4406      2.00000
     41      -9.1978      2.00000
     42      -9.1398      2.00000
     43      -8.7398      2.00000
     44      -8.4946      2.00000
     45      -8.4365      2.00000
     46      -8.0369      2.00000
     47      -7.7939      2.00000
     48      -7.7356      2.00000
     49      -7.3431      2.00000
     50      -7.1048      2.00000
     51      -7.0424      2.00000
     52      -6.6532      2.00000
     53      -6.3661      2.00000
     54      -6.3065      2.00000
     55      -5.7697      2.00000
     56      -5.6627      2.00000
     57      -5.6064      2.00000
     58      -5.2501      2.00000
     59      -5.1967      2.00000
     60      -5.1208      1.46120
     61      -4.9781      0.00000
     62      -4.6476      0.00000
     63      -4.5051      0.00000
     64      -4.4885      0.00000
     65      -4.0875      0.00000
     66      -3.9969      0.00000
     67      -3.7266      0.00000
     68      -3.3959      0.00000
     69      -3.2168      0.00000
     70      -3.1358      0.00000
     71      -2.9241      0.00000
     72      -2.6406      0.00000
     73      -2.5109      0.00000
     74      -2.5037      0.00000
     75      -2.4079      0.00000
     76      -2.1143      0.00000
     77      -2.0683      0.00000
     78      -1.9290      0.00000
     79      -1.8146      0.00000
     80      -1.7435      0.00000

 k-point    11 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3913      2.00000
      2     -26.1630      2.00000
      3     -25.2824      2.00000
      4     -24.5771      2.00000
      5     -23.8899      2.00000
      6     -23.1821      2.00000
      7     -22.4795      2.00000
      8     -21.7774      2.00000
      9     -21.0897      2.00000
     10     -20.3442      2.00000
     11     -19.6971      2.00000
     12     -19.4873      2.00000
     13     -18.2204      2.00000
     14     -17.9316      2.00000
     15     -16.9751      2.00000
     16     -16.3554      2.00000
     17     -15.6511      2.00000
     18     -14.9464      2.00000
     19     -14.2451      2.00000
     20     -13.5429      2.00000
     21     -12.8501      2.00000
     22     -12.7489      2.00000
     23     -12.7354      2.00000
     24     -12.6264      2.00000
     25     -12.3968      2.00000
     26     -12.1265      2.00000
     27     -12.0687      2.00000
     28     -11.9957      2.00000
     29     -11.5106      2.00000
     30     -11.4180      2.00000
     31     -11.3320      2.00000
     32     -11.3003      2.00000
     33     -11.0209      2.00000
     34     -10.8224      2.00000
     35     -10.6095      2.00000
     36     -10.5617      2.00000
     37     -10.1222      2.00000
     38      -9.9131      2.00000
     39      -9.8702      2.00000
     40      -9.4176      2.00000
     41      -9.2094      2.00000
     42      -9.1661      2.00000
     43      -8.7167      2.00000
     44      -8.5064      2.00000
     45      -8.4623      2.00000
     46      -8.0129      2.00000
     47      -7.8061      2.00000
     48      -7.7620      2.00000
     49      -7.3198      2.00000
     50      -7.1103      2.00000
     51      -7.0714      2.00000
     52      -6.6281      2.00000
     53      -6.3871      2.00000
     54      -6.3234      2.00000
     55      -5.7200      2.00000
     56      -5.6735      2.00000
     57      -5.6303      2.00000
     58      -5.2433      2.00000
     59      -5.1795      2.00000
     60      -5.1142      1.11555
     61      -4.7342      0.00000
     62      -4.6441      0.00000
     63      -4.4515      0.00000
     64      -4.2071      0.00000
     65      -4.0950      0.00000
     66      -3.9634      0.00000
     67      -3.4847      0.00000
     68      -3.4111      0.00000
     69      -3.1690      0.00000
     70      -3.1270      0.00000
     71      -3.1111      0.00000
     72      -2.9032      0.00000
     73      -2.5994      0.00000
     74      -2.4057      0.00000
     75      -2.3604      0.00000
     76      -2.3448      0.00000
     77      -2.0219      0.00000
     78      -1.8572      0.00000
     79      -1.7246      0.00000
     80      -1.6738      0.00000

 k-point    12 :      -0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -26.3895      2.00000
      2     -26.1643      2.00000
      3     -25.2823      2.00000
      4     -24.5770      2.00000
      5     -23.8899      2.00000
      6     -23.1820      2.00000
      7     -22.4795      2.00000
      8     -21.7774      2.00000
      9     -21.0897      2.00000
     10     -20.3441      2.00000
     11     -19.6962      2.00000
     12     -19.4888      2.00000
     13     -18.2203      2.00000
     14     -17.9362      2.00000
     15     -16.9810      2.00000
     16     -16.3616      2.00000
     17     -15.6572      2.00000
     18     -14.9525      2.00000
     19     -14.2511      2.00000
     20     -13.5489      2.00000
     21     -12.8560      2.00000
     22     -12.8050      2.00000
     23     -12.6487      2.00000
     24     -12.6009      2.00000
     25     -12.3934      2.00000
     26     -12.1327      2.00000
     27     -12.0634      2.00000
     28     -11.9969      2.00000
     29     -11.5302      2.00000
     30     -11.4241      2.00000
     31     -11.3211      2.00000
     32     -11.2723      2.00000
     33     -11.0263      2.00000
     34     -10.8384      2.00000
     35     -10.5894      2.00000
     36     -10.5472      2.00000
     37     -10.1387      2.00000
     38      -9.8973      2.00000
     39      -9.8540      2.00000
     40      -9.4343      2.00000
     41      -9.1919      2.00000
     42      -9.1503      2.00000
     43      -8.7332      2.00000
     44      -8.4884      2.00000
     45      -8.4472      2.00000
     46      -8.0297      2.00000
     47      -7.7883      2.00000
     48      -7.7461      2.00000
     49      -7.3362      2.00000
     50      -7.1010      2.00000
     51      -7.0508      2.00000
     52      -6.6461      2.00000
     53      -6.3596      2.00000
     54      -6.3170      2.00000
     55      -5.7582      2.00000
     56      -5.6818      2.00000
     57      -5.5952      2.00000
     58      -5.2421      2.00000
     59      -5.1819      2.00000
     60      -5.1177      1.30356
     61      -4.8576      0.00000
     62      -4.6194      0.00000
     63      -4.4244      0.00000
     64      -4.1277      0.00000
     65      -3.7361      0.00000
     66      -3.6487      0.00000
     67      -3.4658      0.00000
     68      -3.3733      0.00000
     69      -3.2257      0.00000
     70      -3.1213      0.00000
     71      -2.8920      0.00000
     72      -2.7206      0.00000
     73      -2.6401      0.00000
     74      -2.5766      0.00000
     75      -2.5060      0.00000
     76      -2.3932      0.00000
     77      -2.2958      0.00000
     78      -2.0954      0.00000
     79      -1.9386      0.00000
     80      -1.8274      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -26.3898      2.00000
      2     -26.1644      2.00000
      3     -25.2822      2.00000
      4     -24.5771      2.00000
      5     -23.8899      2.00000
      6     -23.1820      2.00000
      7     -22.4795      2.00000
      8     -21.7774      2.00000
      9     -21.0897      2.00000
     10     -20.3441      2.00000
     11     -19.6961      2.00000
     12     -19.4888      2.00000
     13     -18.2146      2.00000
     14     -17.9394      2.00000
     15     -16.9900      2.00000
     16     -16.3703      2.00000
     17     -15.6670      2.00000
     18     -14.9617      2.00000
     19     -14.2604      2.00000
     20     -13.5583      2.00000
     21     -12.8662      2.00000
     22     -12.8311      2.00000
     23     -12.6338      2.00000
     24     -12.4684      2.00000
     25     -12.3480      2.00000
     26     -12.1409      2.00000
     27     -12.0950      2.00000
     28     -12.0073      2.00000
     29     -11.5553      2.00000
     30     -11.4366      2.00000
     31     -11.3223      2.00000
     32     -11.2091      2.00000
     33     -11.0387      2.00000
     34     -10.8643      2.00000
     35     -10.5857      2.00000
     36     -10.4975      2.00000
     37     -10.1629      2.00000
     38      -9.8986      2.00000
     39      -9.8065      2.00000
     40      -9.4592      2.00000
     41      -9.1915      2.00000
     42      -9.1009      2.00000
     43      -8.7581      2.00000
     44      -8.4878      2.00000
     45      -8.3982      2.00000
     46      -8.0553      2.00000
     47      -7.7874      2.00000
     48      -7.6964      2.00000
     49      -7.3613      2.00000
     50      -7.1030      2.00000
     51      -7.0045      2.00000
     52      -6.6738      2.00000
     53      -6.3537      2.00000
     54      -6.2712      2.00000
     55      -5.8009      2.00000
     56      -5.6738      2.00000
     57      -5.5821      2.00000
     58      -5.2486      2.00000
     59      -5.2017      2.00000
     60      -5.1290      1.76808
     61      -5.0747      0.00818
     62      -4.6227      0.00000
     63      -4.4612      0.00000
     64      -4.2116      0.00000
     65      -3.7268      0.00000
     66      -3.6736      0.00000
     67      -3.6060      0.00000
     68      -3.4223      0.00000
     69      -3.2550      0.00000
     70      -3.1137      0.00000
     71      -2.9594      0.00000
     72      -2.9052      0.00000
     73      -2.6407      0.00000
     74      -2.5730      0.00000
     75      -2.4769      0.00000
     76      -2.3860      0.00000
     77      -2.2650      0.00000
     78      -2.2338      0.00000
     79      -2.0002      0.00000
     80      -1.8957      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
 10.553  14.042   0.001  -0.001   0.002  -0.005   0.006  -0.009
 14.042  18.683   0.001  -0.001   0.002  -0.006   0.008  -0.012
  0.001   0.001  -4.627   0.007  -0.009   9.047  -0.011   0.014
 -0.001  -0.001   0.007  -4.634   0.014  -0.011   9.058  -0.022
  0.002   0.002  -0.009   0.014  -4.640   0.014  -0.022   9.067
 -0.005  -0.006   9.047  -0.011   0.014 -19.843   0.017  -0.020
  0.006   0.008  -0.011   9.058  -0.022   0.017 -19.861   0.033
 -0.009  -0.012   0.014  -0.022   9.067  -0.020   0.033 -19.874
 total augmentation occupancy for first ion, spin component:           1
  8.595  -3.859   0.434  -0.676   0.873   0.081  -0.127   0.163
 -3.859   1.853  -0.268   0.414  -0.539  -0.049   0.077  -0.098
  0.434  -0.268   1.353  -0.232   0.290   0.095  -0.037   0.045
 -0.676   0.414  -0.232   1.590  -0.469  -0.037   0.133  -0.074
  0.873  -0.539   0.290  -0.469   1.795   0.045  -0.074   0.164
  0.081  -0.049   0.095  -0.037   0.045   0.008  -0.005   0.007
 -0.127   0.077  -0.037   0.133  -0.074  -0.005   0.013  -0.011
  0.163  -0.098   0.045  -0.074   0.164   0.007  -0.011   0.018


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


    CHARGE:  cpu time      3.3976: real time      3.4263
    FORLOC:  cpu time      0.2811: real time      0.2825
    FORNL :  cpu time      5.1766: real time      5.2222
    STRESS:  cpu time     24.3447: real time     24.5478
    FORCOR:  cpu time      1.5067: real time      1.5139
    FORHAR:  cpu time      0.6166: real time      0.6195
    MIXING:  cpu time      0.0591: real time      0.0594
    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)   -2.14274

 E6    (eV) :    -1.5957
 E8    (eV) :    -0.5470
 % E8        : 25.53
    FORVDW:  cpu time      0.1425: real time      0.1431

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    34.58886    34.58886    34.58886
  Ewald  102373.95807101018.48846************   941.98416  -733.33179 -1561.72638
  Hartree103026.83958102669.29991************   268.92243  -201.31860  -456.47391
  E(xc)    -460.14445  -466.93698  -463.38815     4.56641    -3.58786    -7.44277
  Local  ************************203449.05869 -1103.76924   847.30238  1840.77370
  n-local  -200.66826  -174.33361  -188.49303   -17.17018    13.63909    27.36678
  augment     6.57373     6.64189     6.55240    -0.04959     0.07992     0.17924
  Kinetic  1909.55340  2051.17414  1974.33127   -93.38255    76.45053   155.62290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -2.55969    -2.67422    -2.27891     0.09621    -0.04757    -0.14657
  -------------------------------------------------------------------------------------
  Total       3.03918     1.41219     1.43494     1.19767    -0.81390    -1.84700
  in kB       2.62703     1.22068     1.24035     1.03525    -0.70353    -1.59653
  external pressure =        1.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1853.54
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -70.427820676-34.859879676 56.810268485     0.000000000  0.000000000  0.017602452

  length of vectors
     5.846349083  6.376181981 96.967498377     0.248841019  0.210234001  0.017602452


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.104E+03 0.527E+02 -.844E+03   -.107E+03 -.544E+02 0.846E+03   0.314E+01 0.158E+01 -.220E+01   -.910E-02 -.683E-02 0.361E+00
   0.978E+02 0.485E+02 -.360E+03   -.102E+03 -.504E+02 0.364E+03   0.426E+01 0.210E+01 -.322E+01   -.411E-04 0.400E-03 0.448E+00
   0.978E+02 0.483E+02 0.130E+03   -.102E+03 -.503E+02 -.127E+03   0.425E+01 0.210E+01 -.322E+01   0.318E-03 0.162E-02 0.461E+00
   0.977E+02 0.484E+02 -.331E+02   -.102E+03 -.504E+02 0.365E+02   0.426E+01 0.210E+01 -.323E+01   0.106E-02 0.261E-03 0.454E+00
   0.977E+02 0.483E+02 -.197E+03   -.102E+03 -.503E+02 0.200E+03   0.426E+01 0.210E+01 -.323E+01   0.954E-03 0.374E-03 0.452E+00
   0.978E+02 0.491E+02 -.523E+03   -.102E+03 -.511E+02 0.526E+03   0.421E+01 0.207E+01 -.320E+01   0.461E-02 0.114E-03 0.446E+00
   0.107E+03 0.519E+02 -.947E+03   -.110E+03 -.536E+02 0.950E+03   0.243E+01 0.121E+01 -.176E+01   0.307E-01 -.460E-02 0.270E+00
   0.972E+02 0.501E+02 0.462E+03   -.101E+03 -.521E+02 -.459E+03   0.429E+01 0.214E+01 -.321E+01   0.128E-01 -.552E-03 0.418E+00
   0.950E+02 0.435E+02 -.695E+03   -.992E+02 -.456E+02 0.698E+03   0.438E+01 0.217E+01 -.321E+01   -.494E-02 0.227E-02 0.421E+00
   0.103E+03 0.523E+02 0.743E+03   -.107E+03 -.545E+02 -.739E+03   0.419E+01 0.204E+01 -.325E+01   -.254E+00 -.127E+00 0.263E+00
   0.979E+02 0.455E+02 0.616E+03   -.102E+03 -.475E+02 -.612E+03   0.407E+01 0.203E+01 -.299E+01   -.972E-01 -.390E-01 0.375E+00
   0.978E+02 0.482E+02 0.293E+03   -.102E+03 -.502E+02 -.290E+03   0.427E+01 0.211E+01 -.324E+01   -.529E-03 -.112E-02 0.467E+00
   0.239E+02 0.118E+02 -.699E+02   -.280E+02 -.138E+02 0.731E+02   0.438E+01 0.217E+01 -.347E+01   -.739E-04 -.849E-04 0.113E+00
   0.215E+02 0.950E+01 -.193E+03   -.256E+02 -.116E+02 0.197E+03   0.438E+01 0.217E+01 -.347E+01   -.572E-02 -.188E-02 0.102E+00
   0.240E+02 0.118E+02 -.111E+03   -.281E+02 -.139E+02 0.114E+03   0.438E+01 0.217E+01 -.347E+01   -.593E-03 -.586E-04 0.112E+00
   0.239E+02 0.118E+02 0.119E+02   -.280E+02 -.138E+02 -.865E+01   0.438E+01 0.217E+01 -.347E+01   -.386E-03 -.296E-05 0.115E+00
   0.339E+02 0.166E+02 -.233E+03   -.377E+02 -.185E+02 0.236E+03   0.433E+01 0.215E+01 -.342E+01   -.940E-03 0.614E-03 0.789E-01
   0.269E+02 0.142E+02 0.172E+03   -.310E+02 -.162E+02 -.169E+03   0.439E+01 0.217E+01 -.349E+01   -.577E-01 -.300E-01 0.884E-01
   0.239E+02 0.118E+02 -.290E+02   -.280E+02 -.139E+02 0.322E+02   0.438E+01 0.217E+01 -.347E+01   -.638E-04 -.269E-04 0.114E+00
   0.236E+02 0.119E+02 0.941E+02   -.277E+02 -.139E+02 -.909E+02   0.438E+01 0.217E+01 -.347E+01   0.330E-02 0.129E-02 0.114E+00
   0.241E+02 0.112E+02 0.134E+03   -.282E+02 -.133E+02 -.131E+03   0.438E+01 0.217E+01 -.347E+01   -.129E-01 -.352E-02 0.112E+00
   0.346E+02 0.168E+02 -.251E+03   -.384E+02 -.186E+02 0.254E+03   0.430E+01 0.213E+01 -.342E+01   0.133E-01 0.384E-02 0.533E-01
   0.239E+02 0.122E+02 -.151E+03   -.280E+02 -.143E+02 0.154E+03   0.438E+01 0.217E+01 -.347E+01   0.153E-02 -.258E-03 0.110E+00
   0.239E+02 0.118E+02 0.527E+02   -.280E+02 -.139E+02 -.495E+02   0.438E+01 0.217E+01 -.347E+01   -.537E-03 -.725E-03 0.116E+00
   -.102E+03 -.502E+02 -.362E+03   0.130E+03 0.641E+02 0.339E+03   -.276E+02 -.137E+02 0.233E+02   0.141E-02 -.118E-02 0.562E+00
   -.100E+03 -.519E+02 -.573E+03   0.128E+03 0.658E+02 0.550E+03   -.275E+02 -.136E+02 0.233E+02   -.732E-03 0.228E-02 0.542E+00
   -.102E+03 -.502E+02 0.250E+03   0.130E+03 0.641E+02 -.273E+03   -.276E+02 -.137E+02 0.233E+02   0.946E-03 -.493E-03 0.570E+00
   -.102E+03 -.504E+02 0.459E+02   0.130E+03 0.643E+02 -.687E+02   -.276E+02 -.137E+02 0.233E+02   0.622E-03 0.318E-03 0.567E+00
   -.103E+03 -.470E+02 -.766E+03   0.131E+03 0.611E+02 0.743E+03   -.279E+02 -.138E+02 0.237E+02   -.235E-02 -.177E-01 0.504E+00
   -.102E+03 -.504E+02 0.455E+03   0.130E+03 0.643E+02 -.478E+03   -.277E+02 -.137E+02 0.233E+02   0.333E-02 0.447E-02 0.582E+00
   -.102E+03 -.514E+02 0.658E+03   0.130E+03 0.653E+02 -.681E+03   -.276E+02 -.137E+02 0.233E+02   0.140E-02 0.521E-02 0.589E+00
   -.975E+02 -.437E+02 0.872E+03   0.125E+03 0.575E+02 -.895E+03   -.274E+02 -.135E+02 0.233E+02   -.161E-01 -.197E-01 0.453E+00
   -.114E+03 -.578E+02 0.106E+04   0.144E+03 0.726E+02 -.108E+04   -.290E+02 -.143E+02 0.242E+02   0.149E-01 0.183E-01 0.225E+00
   -.117E+03 -.571E+02 0.118E+04   0.148E+03 0.723E+02 -.120E+04   -.299E+02 -.147E+02 0.249E+02   0.285E+00 0.109E+00 -.304E+00
   -.102E+03 -.502E+02 -.158E+03   0.130E+03 0.641E+02 0.136E+03   -.276E+02 -.137E+02 0.233E+02   0.739E-03 0.533E-03 0.563E+00
   -.110E+03 -.562E+02 -.931E+03   0.139E+03 0.706E+02 0.908E+03   -.274E+02 -.137E+02 0.229E+02   -.803E-02 -.378E-01 0.427E+00
 -----------------------------------------------------------------------------------------------
   0.247E+03 0.122E+03 -.197E+03   -.284E-13 -.142E-13 0.000E+00   -.235E+03 -.116E+03 0.205E+03   -.947E-01 -.141E+00 0.113E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -43.29832    -21.43151     34.92639        -0.394742     -0.212888      0.335133
    -34.20706    -16.35137     31.19479        -0.100383     -0.051711      0.169751
    -34.04618    -16.85195     27.46319        -0.100272     -0.051344      0.172704
    -31.12301    -14.82485     28.70706        -0.099039     -0.050825      0.170215
    -37.13023    -18.37847     29.95092        -0.098602     -0.050467      0.169502
    -40.21428    -19.90499     32.43866        -0.107742     -0.054325      0.174683
    -40.37515    -19.40441     36.17025        -1.192907     -0.570534      1.098273
    -30.96214    -15.32543     24.97546        -0.077779     -0.049071      0.124417
    -37.29110    -17.87789     33.68252        -0.142107     -0.073711      0.256271
    -27.87809    -13.79891     22.48773        -0.751474     -0.364236      0.679359
    -24.95492    -11.77181     23.73160        -0.436319     -0.223091      0.396006
    -28.03896    -13.29833     26.21933        -0.098475     -0.050279      0.171748
    -37.92366    -18.77119     30.59094        -0.065173     -0.035160     -0.651273
    -38.08453    -18.27062     34.32254        -0.138115     -0.066556     -0.587568
    -35.00048    -16.74410     31.83481        -0.067757     -0.038719     -0.652206
    -34.83961    -17.24467     28.10321        -0.063584     -0.034710     -0.651983
    -44.09175    -21.82423     35.56640         0.112656      0.050328     -0.733847
    -28.67152    -14.19163     23.12775        -0.133332     -0.069719     -0.584997
    -31.91644    -15.21758     29.34707        -0.062669     -0.034304     -0.652813
    -31.75557    -15.71815     25.61548        -0.058684     -0.034426     -0.658739
    -25.74835    -12.16454     24.37161        -0.064708     -0.030584     -0.641689
    -41.16858    -19.79714     36.81027         0.215999      0.097458     -0.800287
    -41.00771    -20.29771     33.07867        -0.033791     -0.015367     -0.670500
    -28.83239    -13.69106     26.85934        -0.065730     -0.034992     -0.648320
    -39.37182    -19.48799     31.75909         0.159138      0.080642      0.478009
    -36.44865    -17.46090     33.00296         0.249331      0.138737      0.424144
    -30.28055    -14.40786     28.02750         0.163658      0.085722      0.482742
    -36.28777    -17.96147     29.27136         0.162909      0.085077      0.481690
    -42.45587    -21.01451     34.24682         0.161685      0.094549      0.509848
    -33.20373    -16.43495     26.78363         0.162436      0.085556      0.485625
    -27.19651    -12.88134     25.53977         0.160692      0.079485      0.483655
    -30.11968    -14.90843     24.29590         0.183935      0.095147      0.470062
    -24.11246    -11.35482     23.05203         0.608030      0.306612      0.110790
    -27.03564    -13.38191     21.80817         0.910800      0.445773     -0.207730
    -33.36460    -15.93438     30.51523         0.164883      0.086754      0.481687
    -39.53269    -18.98742     35.49069         0.937232      0.465176     -0.184363
 -----------------------------------------------------------------------------------
    total drift:                               11.904977      5.898230     18.379329


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -238.99699119 eV

  energy  without entropy=     -238.99110649  energy(sigma->0) =     -238.99404884
 


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


    POTLOK:  cpu time      1.3495: real time      1.3563


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


 writing wavefunctions
     LOOP+:  cpu time    676.6201: real time    681.8352
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   490589. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      87392. kBytes
   fftplans  :      91755. kBytes
   grid      :     162806. kBytes
   one-center:         27. kBytes
   wavefun   :     118609. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      761.916
                            User time (sec):      698.318
                          System time (sec):       63.597
                         Elapsed time (sec):      768.027
  
                   Maximum memory used (kb):      908228.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       252970
                          Major page faults:           91
                 Voluntary context switches:         1267
