 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  16:41:07
 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  0.740-  18 1.09  39 1.16
   2  0.000  0.000  0.623-  23 1.09  47 1.16
   3  0.500  0.500  0.653-  31 1.09  34 1.16
   4  0.500  0.500  0.536-  19 1.09  37 1.16
   5  0.000  0.000  0.507-  20 1.09  40 1.16
   6  0.500  0.500  0.478-  24 1.09  36 1.16
   7  0.000  0.000  0.449-  25 1.09  42 1.16
   8  0.000  0.000  0.565-  28 1.09  38 1.16
   9  0.500  0.500  0.420-  32 1.09  41 1.16
  10  0.000  0.000  0.391-  29 1.09  44 1.16
  11  0.000  0.000  0.682-  26 1.09  33 1.16
  12  0.500  0.500  0.594-  27 1.09  35 1.16
  13  0.500  0.500  0.303-  21 1.09  45 1.16
  14  0.500  0.500  0.362-  17 1.09  43 1.16
  15  0.000  0.000  0.332-  30 1.09  46 1.16
  16  0.500  0.500  0.711-  22 1.09  48 1.16
  17  0.500  0.500  0.377-  14 1.09
  18  0.000  0.000  0.755-   1 1.09
  19  0.500  0.500  0.551-   4 1.09
  20  0.000  0.000  0.522-   5 1.09
  21  0.500  0.500  0.318-  13 1.09
  22  0.500  0.500  0.726-  16 1.09
  23  0.000  0.000  0.638-   2 1.09
  24  0.500  0.500  0.493-   6 1.09
  25  0.000  0.000  0.464-   7 1.09
  26  0.000  0.000  0.697-  11 1.09
  27  0.500  0.500  0.609-  12 1.09
  28  0.000  0.000  0.580-   8 1.09
  29  0.000  0.000  0.406-  10 1.09
  30  0.000  0.000  0.347-  15 1.09
  31  0.500  0.500  0.668-   3 1.09
  32  0.500  0.500  0.435-   9 1.09
  33  0.000  0.000  0.666-  11 1.16
  34  0.500  0.500  0.637-   3 1.16
  35  0.500  0.500  0.578-  12 1.16
  36  0.500  0.500  0.462-   6 1.16
  37  0.500  0.500  0.520-   4 1.16
  38  0.000  0.000  0.549-   8 1.16
  39  0.000  0.000  0.724-   1 1.16
  40  0.000  0.000  0.491-   5 1.16
  41  0.500  0.500  0.404-   9 1.16
  42  0.000  0.000  0.433-   7 1.16
  43  0.500  0.500  0.346-  14 1.16
  44  0.000  0.000  0.375-  10 1.16
  45  0.500  0.500  0.287-  13 1.16
  46  0.000  0.000  0.317-  15 1.16
  47  0.000  0.000  0.608-   2 1.16
  48  0.500  0.500  0.695-  16 1.16
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0186300621
 B/A-ratio  =     1.1836383181
 C/A-ratio  =    18.1502383891
  
  Lattice vectors:
  
 A1 = (   4.0186300621,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  72.9390936244)


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

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


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


The static configuration has the point symmetry C_2v.


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

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


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


The dynamic configuration has the point symmetry C_2v.


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


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

                                     Primitive cell                                     

  volume of cell :    1394.2333

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 72.939093624     0.000000000  0.000000000  0.013710069

  length of vectors
     4.018630062  4.756604528 72.939093624     0.248841019  0.210234001  0.013710069

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.739929461
     0.000000000  0.000000000  0.623497440
     0.500000000  0.500000000  0.652605446
     0.500000000  0.500000000  0.536173425
     0.000000000  0.000000000  0.507065420
     0.500000000  0.500000000  0.477957415
     0.000000000  0.000000000  0.448849409
     0.000000000  0.000000000  0.565281430
     0.500000000  0.500000000  0.419741404
     0.000000000  0.000000000  0.390633399
     0.000000000  0.000000000  0.681713451
     0.500000000  0.500000000  0.594389435
     0.500000000  0.500000000  0.303309383
     0.500000000  0.500000000  0.361525394
     0.000000000  0.000000000  0.332417389
     0.500000000  0.500000000  0.710821456
     0.500000000  0.500000000  0.376502560
     0.000000000  0.000000000  0.754906627
     0.500000000  0.500000000  0.551150591
     0.000000000  0.000000000  0.522042585
     0.500000000  0.500000000  0.318286549
     0.500000000  0.500000000  0.725798622
     0.000000000  0.000000000  0.638474606
     0.500000000  0.500000000  0.492934580
     0.000000000  0.000000000  0.463826575
     0.000000000  0.000000000  0.696690617
     0.500000000  0.500000000  0.609366601
     0.000000000  0.000000000  0.580258596
     0.000000000  0.000000000  0.405610565
     0.000000000  0.000000000  0.347394554
     0.500000000  0.500000000  0.667582611
     0.500000000  0.500000000  0.434718570
     0.000000000  0.000000000  0.665810830
     0.500000000  0.500000000  0.636702825
     0.500000000  0.500000000  0.578486815
     0.500000000  0.500000000  0.462054794
     0.500000000  0.500000000  0.520270804
     0.000000000  0.000000000  0.549378809
     0.000000000  0.000000000  0.724026841
     0.000000000  0.000000000  0.491162799
     0.500000000  0.500000000  0.403838783
     0.000000000  0.000000000  0.432946789
     0.500000000  0.500000000  0.345622773
     0.000000000  0.000000000  0.374730778
     0.500000000  0.500000000  0.287406763
     0.000000000  0.000000000  0.316514768
     0.000000000  0.000000000  0.607594820
     0.500000000  0.500000000  0.694918835

  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
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000  0.000000000     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.013710069     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.013710069

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.049768  0.042047  0.000000      4.000000
  0.099536  0.042047  0.000000      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.049768  0.084094  0.000000      4.000000
  0.099536  0.084094  0.000000      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    108
   number of dos      NEDOS =    301   number of ions     NIONS =     48
   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=  12399
   dimension x,y,z NGX =    40 NGY =   48 NGZ =  720
   dimension x,y,z NGXF=    80 NGYF=   96 NGZF= 1440
   support grid    NGXF=    80 NGYF=   96 NGZF= 1440
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.78, 16.41 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.55, 32.82 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.   9.83 11.64178.42*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     160.0000    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 =  0.23E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.05       196.02
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.795554  1.503379  8.611212  0.632906
  Thomas-Fermi vector in A             =   1.901905
 
 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           28
 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 :     1394.23
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 72.939093624     0.000000000  0.000000000  0.013710069

  length of vectors
     4.018630062  4.756604528 72.939093624     0.248841019  0.210234001  0.013710069


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1394.23
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 72.939093624     0.000000000  0.000000000  0.013710069

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.04976820  0.04204680  0.00000000       0.160
   0.09953641  0.04204680  0.00000000       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.04976820  0.08409360  0.00000000       0.160
   0.09953641  0.08409360  0.00000000       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.73992946
   0.00000000  0.00000000  0.62349744
   0.50000000  0.50000000  0.65260545
   0.50000000  0.50000000  0.53617342
   0.00000000  0.00000000  0.50706542
   0.50000000  0.50000000  0.47795741
   0.00000000  0.00000000  0.44884941
   0.00000000  0.00000000  0.56528143
   0.50000000  0.50000000  0.41974140
   0.00000000  0.00000000  0.39063340
   0.00000000  0.00000000  0.68171345
   0.50000000  0.50000000  0.59438944
   0.50000000  0.50000000  0.30330938
   0.50000000  0.50000000  0.36152539
   0.00000000  0.00000000  0.33241739
   0.50000000  0.50000000  0.71082146
   0.50000000  0.50000000  0.37650256
   0.00000000  0.00000000  0.75490663
   0.50000000  0.50000000  0.55115059
   0.00000000  0.00000000  0.52204259
   0.50000000  0.50000000  0.31828655
   0.50000000  0.50000000  0.72579862
   0.00000000  0.00000000  0.63847461
   0.50000000  0.50000000  0.49293458
   0.00000000  0.00000000  0.46382658
   0.00000000  0.00000000  0.69669062
   0.50000000  0.50000000  0.60936660
   0.00000000  0.00000000  0.58025860
   0.00000000  0.00000000  0.40561056
   0.00000000  0.00000000  0.34739455
   0.50000000  0.50000000  0.66758261
   0.50000000  0.50000000  0.43471857
   0.00000000  0.00000000  0.66581083
   0.50000000  0.50000000  0.63670282
   0.50000000  0.50000000  0.57848681
   0.50000000  0.50000000  0.46205479
   0.50000000  0.50000000  0.52027080
   0.00000000  0.00000000  0.54937881
   0.00000000  0.00000000  0.72402684
   0.00000000  0.00000000  0.49116280
   0.50000000  0.50000000  0.40383878
   0.00000000  0.00000000  0.43294679
   0.50000000  0.50000000  0.34562277
   0.00000000  0.00000000  0.37473078
   0.50000000  0.50000000  0.28740676
   0.00000000  0.00000000  0.31651477
   0.00000000  0.00000000  0.60759482
   0.50000000  0.50000000  0.69491884
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000 53.96978425
   0.00000000  0.00000000 45.47733818
   2.00931503  2.37830226 47.60044970
   2.00931503  2.37830226 39.10800364
   0.00000000  0.00000000 36.98489212
   2.00931503  2.37830226 34.86178061
   0.00000000  0.00000000 32.73866909
   0.00000000  0.00000000 41.23111515
   2.00931503  2.37830226 30.61555758
   0.00000000  0.00000000 28.49244606
   0.00000000  0.00000000 49.72356122
   2.00931503  2.37830226 43.35422667
   2.00931503  2.37830226 22.12311152
   2.00931503  2.37830226 26.36933455
   0.00000000  0.00000000 24.24622303
   2.00931503  2.37830226 51.84667273
   2.00931503  2.37830226 27.46175544
   0.00000000  0.00000000 55.06220514
   2.00931503  2.37830226 40.20042453
   0.00000000  0.00000000 38.07731302
   2.00931503  2.37830226 23.21553241
   2.00931503  2.37830226 52.93909362
   0.00000000  0.00000000 46.56975908
   2.00931503  2.37830226 35.95420150
   0.00000000  0.00000000 33.83108999
   0.00000000  0.00000000 50.81598211
   2.00931503  2.37830226 44.44664756
   0.00000000  0.00000000 42.32353605
   0.00000000  0.00000000 29.58486696
   0.00000000  0.00000000 25.33864392
   2.00931503  2.37830226 48.69287059
   2.00931503  2.37830226 31.70797847
   0.00000000  0.00000000 48.56363848
   2.00931503  2.37830226 46.44052696
   2.00931503  2.37830226 42.19430393
   2.00931503  2.37830226 33.70185787
   2.00931503  2.37830226 37.94808090
   0.00000000  0.00000000 40.07119241
   0.00000000  0.00000000 52.80986151
   0.00000000  0.00000000 35.82496938
   2.00931503  2.37830226 29.45563484
   0.00000000  0.00000000 31.57874635
   2.00931503  2.37830226 25.20941181
   0.00000000  0.00000000 27.33252332
   2.00931503  2.37830226 20.96318878
   0.00000000  0.00000000 23.08630029
   0.00000000  0.00000000 44.31741544
   2.00931503  2.37830226 50.68674999
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   85549
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:   85500
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:   85652
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:   85403
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:   85472
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:   85586
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:   85396
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:   85348
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:   85450

 maximum and minimum number of plane-waves per node :     21443    21295

 maximum number of plane-waves:     85652
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   11   IZMAX=  178
   IXMIN=  -10   IYMIN=  -12   IZMIN= -178


 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   258863. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      53504. kBytes
   fftplans  :      33540. kBytes
   grid      :      58114. kBytes
   one-center:         36. kBytes
   wavefun   :      83669. kBytes
 
     INWAV:  cpu time      3.6838: real time      3.7150
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 23   NGZ =357
  (NGX  = 80   NGY  = 96   NGZ  =***)
  gives a total of 156009 points

 initial charge density was supplied:
 number of electron     160.0000006 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          858 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.159
 Maximum number of real-space cells 7x 6x 1
 Maximum number of reciprocal cells 1x 1x15

    FEWALD:  cpu time      0.0027: real time      0.0027


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




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


    POTLOK:  cpu time      0.4974: real time      0.5017
    SETDIJ:  cpu time      0.0038: real time      0.0039
     EDDAV:  cpu time     19.9045: real time     20.0923
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      1.2086: real time      1.2194
    MIXING:  cpu time      0.0177: real time      0.0178
    --------------------------------------------
      LOOP:  cpu time     21.6333: real time     21.8364

 eigenvalue-minimisations  :  2012
 total energy-change (2. order) :-0.3163664E+03  (-0.8864455E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6938283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997167 electrons x Angstroem
 Tr[quadrupol]      -757.163024

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064525 eV
 added-field ion interaction         22.905668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20797E-01    rms(broyden)= 0.20795E-01
  rms(prec ) = 0.22245E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.58960825
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.33779431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.86749426
  PAW double counting   =     14410.56163544   -14443.79052307
  entropy T*S    EENTRO =        -0.00588324
  eigenvalues    EBANDS =     -1878.22065930
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36638237 eV

  energy without entropy =     -316.36049913  energy(sigma->0) =     -316.36344075


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




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


    POTLOK:  cpu time      0.4902: real time      0.4944
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     23.1015: real time     23.3185
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1961: real time      1.2071
    MIXING:  cpu time      0.0167: real time      0.0168
    --------------------------------------------
      LOOP:  cpu time     24.8084: real time     25.0408

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) :-0.7984946E-02  (-0.9987767E-04)
 number of electron     160.0000006 magnetization 
 augmentation part        4.7048851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.990270 electrons x Angstroem
 Tr[quadrupol]      -757.135788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.063636 eV
 added-field ion interaction         22.747247 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75113E-01    rms(broyden)= 0.75113E-01
  rms(prec ) = 0.10055E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1774
  0.1774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.43207658
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212103.98216113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.85634682
  PAW double counting   =     14409.66177138   -14442.88950365
  entropy T*S    EENTRO =        -0.00371594
  eigenvalues    EBANDS =     -1878.41892099
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.37436731 eV

  energy without entropy =     -316.37065137  energy(sigma->0) =     -316.37250934


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




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


    POTLOK:  cpu time      0.4831: real time      0.4876
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     24.1229: real time     24.3251
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.2098: real time      1.2195
    MIXING:  cpu time      0.0171: real time      0.0172
    --------------------------------------------
      LOOP:  cpu time     25.8367: real time     26.0533

 eigenvalue-minimisations  :  2572
 total energy-change (2. order) : 0.5457621E-02  (-0.1956672E-03)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6849647 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.998560 electrons x Angstroem
 Tr[quadrupol]      -757.162890

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064706 eV
 added-field ion interaction         22.937668 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.70948E-01    rms(broyden)= 0.70947E-01
  rms(prec ) = 0.97657E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3175
  0.5664  0.0685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.62142731
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.40814573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87495352
  PAW double counting   =     14410.73613109   -14443.96535012
  entropy T*S    EENTRO =        -0.00761148
  eigenvalues    EBANDS =     -1878.19005389
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36890969 eV

  energy without entropy =     -316.36129821  energy(sigma->0) =     -316.36510395


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




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


    POTLOK:  cpu time      0.4859: real time      0.4896
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     22.3276: real time     22.5203
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1978: real time      1.2081
    MIXING:  cpu time      0.0189: real time      0.0190
    --------------------------------------------
      LOOP:  cpu time     24.0343: real time     24.2411

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) : 0.2056066E-02  (-0.1718007E-02)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6986567 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.994994 electrons x Angstroem
 Tr[quadrupol]      -757.151831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064244 eV
 added-field ion interaction         22.855745 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23430E-01    rms(broyden)= 0.23428E-01
  rms(prec ) = 0.32395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4142
  0.7860  0.3924  0.0644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.53996579
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.26969341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87041401
  PAW double counting   =     14410.36886523   -14443.59762785
  entropy T*S    EENTRO =        -0.00441065
  eigenvalues    EBANDS =     -1878.24410635
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36685363 eV

  energy without entropy =     -316.36244298  energy(sigma->0) =     -316.36464830


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




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


    POTLOK:  cpu time      0.4875: real time      0.4916
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     20.7258: real time     20.8971
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.2011: real time      1.2103
    MIXING:  cpu time      0.0195: real time      0.0196
    --------------------------------------------
      LOOP:  cpu time     22.4383: real time     22.6230

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) : 0.5320356E-03  (-0.8962118E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6967726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.995948 electrons x Angstroem
 Tr[quadrupol]      -757.162679

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064368 eV
 added-field ion interaction         22.877672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14148E-01    rms(broyden)= 0.14148E-01
  rms(prec ) = 0.19320E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5388
  0.0646  0.7862  0.7862  0.5182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.56177001
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.48525847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87549638
  PAW double counting   =     14410.72594717   -14443.95516893
  entropy T*S    EENTRO =        -0.00493376
  eigenvalues    EBANDS =     -1878.05391359
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36632159 eV

  energy without entropy =     -316.36138783  energy(sigma->0) =     -316.36385471


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




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


    POTLOK:  cpu time      0.7601: real time      0.7652
    SETDIJ:  cpu time      0.0038: real time      0.0038
     EDDAV:  cpu time     21.3834: real time     21.5690
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1989: real time      1.2082
    MIXING:  cpu time      0.0182: real time      0.0183
    --------------------------------------------
      LOOP:  cpu time     23.3650: real time     23.5651

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) : 0.1372291E-03  (-0.3556441E-05)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6960052 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996401 electrons x Angstroem
 Tr[quadrupol]      -757.169116

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064426 eV
 added-field ion interaction         22.888065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.85410E-02    rms(broyden)= 0.85410E-02
  rms(prec ) = 0.11655E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6822
  1.0588  1.0588  0.0646  0.7737  0.4553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.57210417
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.54854872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87493879
  PAW double counting   =     14410.84470048   -14444.07357523
  entropy T*S    EENTRO =        -0.00515719
  eigenvalues    EBANDS =     -1878.00038626
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36618436 eV

  energy without entropy =     -316.36102717  energy(sigma->0) =     -316.36360577


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




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


    POTLOK:  cpu time      0.4867: real time      0.4898
    SETDIJ:  cpu time      0.0033: real time      0.0034
     EDDAV:  cpu time     18.8057: real time     18.9598
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1979: real time      1.2070
    MIXING:  cpu time      0.0169: real time      0.0170
    --------------------------------------------
      LOOP:  cpu time     20.5111: real time     20.6776

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.5749504E-04  (-0.9612062E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6951066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996755 electrons x Angstroem
 Tr[quadrupol]      -757.174914

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064472 eV
 added-field ion interaction         22.896204 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33901E-02    rms(broyden)= 0.33901E-02
  rms(prec ) = 0.44740E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  1.1507  1.1507  1.1280  0.0646  0.5182  0.5182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.58019728
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.60328674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87460559
  PAW double counting   =     14410.88365033   -14444.11227331
  entropy T*S    EENTRO =        -0.00532294
  eigenvalues    EBANDS =     -1877.95343667
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36612687 eV

  energy without entropy =     -316.36080393  energy(sigma->0) =     -316.36346540


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




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


    POTLOK:  cpu time      0.4859: real time      0.4903
    SETDIJ:  cpu time      0.0032: real time      0.0032
     EDDAV:  cpu time     19.4443: real time     19.6324
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      1.1933: real time      1.2038
    MIXING:  cpu time      0.0211: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     21.1484: real time     21.3516

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) : 0.3632860E-05  (-0.8810698E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6950509 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996800 electrons x Angstroem
 Tr[quadrupol]      -757.177356

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064478 eV
 added-field ion interaction         22.897246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26233E-02    rms(broyden)= 0.26233E-02
  rms(prec ) = 0.35151E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  1.4803  1.4803  0.0646  0.8092  0.8092  0.4610  0.4610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.58123332
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.60876878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87367010
  PAW double counting   =     14410.82973776   -14444.05812176
  entropy T*S    EENTRO =        -0.00534363
  eigenvalues    EBANDS =     -1877.94826984
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36612323 eV

  energy without entropy =     -316.36077960  energy(sigma->0) =     -316.36345142


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




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


    POTLOK:  cpu time      0.4916: real time      0.4958
    SETDIJ:  cpu time      0.0034: real time      0.0034
     EDDAV:  cpu time     17.4019: real time     17.5691
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.2034: real time      1.2125
    MIXING:  cpu time      0.0174: real time      0.0175
    --------------------------------------------
      LOOP:  cpu time     19.1183: real time     19.2988

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) : 0.4013220E-05  (-0.1310816E-06)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6947642 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996925 electrons x Angstroem
 Tr[quadrupol]      -757.180150

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064494 eV
 added-field ion interaction         22.900109 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79339E-03    rms(broyden)= 0.79335E-03
  rms(prec ) = 0.10083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9769
  1.8485  1.8485  1.4177  0.0646  0.8418  0.8418  0.4762  0.4762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.58408063
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.62475807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87324194
  PAW double counting   =     14410.79327362   -14444.02153266
  entropy T*S    EENTRO =        -0.00539971
  eigenvalues    EBANDS =     -1877.93476457
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36611922 eV

  energy without entropy =     -316.36071951  energy(sigma->0) =     -316.36341937


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




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


    POTLOK:  cpu time      0.4874: real time      0.4904
    SETDIJ:  cpu time      0.0033: real time      0.0033
     EDDAV:  cpu time     15.2636: real time     15.3905
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      1.1950: real time      1.2033
    MIXING:  cpu time      0.0184: real time      0.0185
    --------------------------------------------
      LOOP:  cpu time     16.9682: real time     17.1066

 eigenvalue-minimisations  :  1380
 total energy-change (2. order) :-0.1190183E-05  (-0.6169272E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6947390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.996962 electrons x Angstroem
 Tr[quadrupol]      -757.183364

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064499 eV
 added-field ion interaction         22.900963 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54094E-03    rms(broyden)= 0.54093E-03
  rms(prec ) = 0.69500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0463
  2.6239  1.6766  0.0646  1.2197  1.2197  0.8331  0.8331  0.4728  0.4728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.58492972
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.64013744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87294472
  PAW double counting   =     14410.73721005   -14443.96542164
  entropy T*S    EENTRO =        -0.00540450
  eigenvalues    EBANDS =     -1877.91998092
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36612041 eV

  energy without entropy =     -316.36071591  energy(sigma->0) =     -316.36341816


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




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


    POTLOK:  cpu time      0.4864: real time      0.4894
    SETDIJ:  cpu time      0.0344: real time      0.0347
     EDDAV:  cpu time     15.0760: real time     15.1973
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time     15.5973: real time     15.7219

 eigenvalue-minimisations  :  1356
 total energy-change (2. order) :-0.6126193E-06  (-0.6581457E-07)
 number of electron     160.0000006 magnetization 
 augmentation part        4.6947390 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.000000     -0.997045 electrons x Angstroem
 Tr[quadrupol]      -757.187474

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.064510 eV
 added-field ion interaction         22.902869 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       104.58682521
  Ewald energy   TEWEN  =    206237.92948868
  -Hartree energ DENC   =   -212104.66428203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87274054
  PAW double counting   =     14410.70986444   -14443.93803503
  entropy T*S    EENTRO =        -0.00542877
  eigenvalues    EBANDS =     -1877.89754499
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.36612102 eV

  energy without entropy =     -316.36069226  energy(sigma->0) =     -316.36340664


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.3900       2 -60.6437       3 -61.1185       4 -59.2534       5 -58.7892
       6 -58.3250       7 -57.8609       8 -59.7175       9 -57.3967      10 -56.9341
      11 -61.5410      12 -60.1818      13 -55.8765      14 -56.4699      15 -55.9775
      16 -62.3300      17 -40.3720      18 -46.6321      19 -43.1569      20 -42.6927
      21 -39.5198      22 -46.3750      23 -44.5444      24 -42.2285      25 -41.7643
      26 -45.4121      27 -44.0856      28 -43.6208      29 -40.8368      30 -39.8924
      31 -45.0354      32 -41.3001      33 -75.1306      34 -74.6981      35 -73.7655
      36 -71.9088      37 -72.8372      38 -73.3013      39 -75.8500      40 -72.3730
      41 -70.9806      42 -71.4447      43 -70.0558      44 -70.5190      45 -69.4594
      46 -69.6098      47 -74.2280      48 -75.7844
 
 
 
 E-fermi :  -4.0507     XC(G=0):  -3.7115     alpha+bet : -2.3214

 Fermi energy:        -4.0506852278

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1123      2.00000
      2     -24.9114      2.00000
      3     -24.2936      2.00000
      4     -23.8526      2.00000
      5     -23.3837      2.00000
      6     -22.9209      2.00000
      7     -22.4567      2.00000
      8     -21.9926      2.00000
      9     -21.5285      2.00000
     10     -21.0642      2.00000
     11     -20.6001      2.00000
     12     -20.1360      2.00000
     13     -19.6732      2.00000
     14     -19.2084      2.00000
     15     -18.7356      2.00000
     16     -18.5494      2.00000
     17     -16.8803      2.00000
     18     -16.6659      2.00000
     19     -15.9442      2.00000
     20     -15.5461      2.00000
     21     -15.0567      2.00000
     22     -14.5993      2.00000
     23     -14.1338      2.00000
     24     -13.6701      2.00000
     25     -13.2058      2.00000
     26     -12.7416      2.00000
     27     -12.2775      2.00000
     28     -11.8133      2.00000
     29     -11.5519      2.00000
     30     -11.3836      2.00000
     31     -11.3489      2.00000
     32     -11.2828      2.00000
     33     -11.0346      2.00000
     34     -10.8870      2.00000
     35     -10.7926      2.00000
     36     -10.6209      2.00000
     37     -10.6160      2.00000
     38     -10.3613      2.00000
     39     -10.3174      2.00000
     40     -10.1885      2.00000
     41     -10.0990      2.00000
     42     -10.0037      2.00000
     43      -9.8238      2.00000
     44      -9.7070      2.00000
     45      -9.6300      2.00000
     46      -9.3598      2.00000
     47      -9.2461      2.00000
     48      -9.1663      2.00000
     49      -8.8953      2.00000
     50      -8.7812      2.00000
     51      -8.7023      2.00000
     52      -8.4314      2.00000
     53      -8.3172      2.00000
     54      -8.2384      2.00000
     55      -7.9673      2.00000
     56      -7.8530      2.00000
     57      -7.7743      2.00000
     58      -7.5031      2.00000
     59      -7.3888      2.00000
     60      -7.3101      2.00000
     61      -7.0390      2.00000
     62      -6.9239      2.00000
     63      -6.8459      2.00000
     64      -6.5748      2.00000
     65      -6.4598      2.00000
     66      -6.3817      2.00000
     67      -6.1107      2.00000
     68      -5.9714      2.00000
     69      -5.9177      2.00000
     70      -5.6436      2.00000
     71      -5.5049      2.00000
     72      -5.4534      2.00000
     73      -5.1596      2.00000
     74      -4.9808      2.00000
     75      -4.7219      2.00000
     76      -4.6420      2.00000
     77      -4.4714      2.00000
     78      -4.1890      2.00000
     79      -4.0730      1.88609
     80      -4.0256      0.07560
     81      -4.0047      0.00115
     82      -3.2404      0.00000
     83      -2.8026      0.00000
     84      -2.7904      0.00000
     85      -2.6786      0.00000
     86      -2.5402      0.00000
     87      -2.3923      0.00000
     88      -2.2351      0.00000
     89      -2.0537      0.00000
     90      -1.7572      0.00000
     91      -1.6192      0.00000
     92      -1.5391      0.00000
     93      -1.2882      0.00000
     94      -1.0488      0.00000
     95      -0.8136      0.00000
     96      -0.8100      0.00000
     97      -0.5775      0.00000
     98      -0.3753      0.00000
     99      -0.3457      0.00000
    100      -0.1113      0.00000
    101       0.1189      0.00000
    102       0.2087      0.00000
    103       0.3532      0.00000
    104       0.3890      0.00000
    105       0.5830      0.00000
    106       0.8174      0.00000
    107       0.8243      0.00000
    108       1.0472      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0949      2.00000
      2     -24.9082      2.00000
      3     -24.2833      2.00000
      4     -23.8437      2.00000
      5     -23.3746      2.00000
      6     -22.9118      2.00000
      7     -22.4476      2.00000
      8     -21.9836      2.00000
      9     -21.5194      2.00000
     10     -21.0551      2.00000
     11     -20.5910      2.00000
     12     -20.1269      2.00000
     13     -19.6641      2.00000
     14     -19.1994      2.00000
     15     -18.7235      2.00000
     16     -18.5483      2.00000
     17     -16.8577      2.00000
     18     -16.6535      2.00000
     19     -15.9315      2.00000
     20     -15.5343      2.00000
     21     -15.0448      2.00000
     22     -14.5876      2.00000
     23     -14.1220      2.00000
     24     -13.6583      2.00000
     25     -13.1941      2.00000
     26     -12.7299      2.00000
     27     -12.2657      2.00000
     28     -11.8015      2.00000
     29     -11.5708      2.00000
     30     -11.3371      2.00000
     31     -11.3212      2.00000
     32     -11.2945      2.00000
     33     -11.1087      2.00000
     34     -10.8753      2.00000
     35     -10.7793      2.00000
     36     -10.7311      2.00000
     37     -10.6354      2.00000
     38     -10.3493      2.00000
     39     -10.2901      2.00000
     40     -10.2113      2.00000
     41     -10.1851      2.00000
     42      -9.9931      2.00000
     43      -9.8061      2.00000
     44      -9.7296      2.00000
     45      -9.7195      2.00000
     46      -9.3433      2.00000
     47      -9.2681      2.00000
     48      -9.2556      2.00000
     49      -8.8789      2.00000
     50      -8.8034      2.00000
     51      -8.7916      2.00000
     52      -8.4150      2.00000
     53      -8.3394      2.00000
     54      -8.3277      2.00000
     55      -7.9509      2.00000
     56      -7.8752      2.00000
     57      -7.8636      2.00000
     58      -7.4868      2.00000
     59      -7.4110      2.00000
     60      -7.3994      2.00000
     61      -7.0226      2.00000
     62      -6.9461      2.00000
     63      -6.9352      2.00000
     64      -6.5584      2.00000
     65      -6.4823      2.00000
     66      -6.4710      2.00000
     67      -6.0944      2.00000
     68      -6.0079      2.00000
     69      -5.9944      2.00000
     70      -5.6288      2.00000
     71      -5.5440      2.00000
     72      -5.5259      2.00000
     73      -5.1502      2.00000
     74      -5.0728      2.00000
     75      -4.8011      2.00000
     76      -4.6345      2.00000
     77      -4.5511      2.00000
     78      -4.1757      2.00000
     79      -4.1194      2.00000
     80      -4.0843      1.98250
     81      -3.9175      0.00000
     82      -3.1681      0.00000
     83      -3.1641      0.00000
     84      -2.8210      0.00000
     85      -2.7094      0.00000
     86      -2.2741      0.00000
     87      -2.1410      0.00000
     88      -2.0710      0.00000
     89      -2.0103      0.00000
     90      -1.8507      0.00000
     91      -1.6817      0.00000
     92      -1.5810      0.00000
     93      -1.2572      0.00000
     94      -1.2132      0.00000
     95      -1.0950      0.00000
     96      -0.7512      0.00000
     97      -0.6272      0.00000
     98      -0.4575      0.00000
     99      -0.2861      0.00000
    100      -0.1616      0.00000
    101       0.0402      0.00000
    102       0.1780      0.00000
    103       0.3027      0.00000
    104       0.5739      0.00000
    105       0.6422      0.00000
    106       0.7669      0.00000
    107       0.8287      0.00000
    108       1.1064      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0649      2.00000
      2     -24.9045      2.00000
      3     -24.2666      2.00000
      4     -23.8294      2.00000
      5     -23.3597      2.00000
      6     -22.8970      2.00000
      7     -22.4328      2.00000
      8     -21.9688      2.00000
      9     -21.5046      2.00000
     10     -21.0403      2.00000
     11     -20.5762      2.00000
     12     -20.1121      2.00000
     13     -19.6493      2.00000
     14     -19.1848      2.00000
     15     -18.7028      2.00000
     16     -18.5476      2.00000
     17     -16.8205      2.00000
     18     -16.6334      2.00000
     19     -15.9110      2.00000
     20     -15.5156      2.00000
     21     -15.0260      2.00000
     22     -14.5688      2.00000
     23     -14.1032      2.00000
     24     -13.6396      2.00000
     25     -13.1753      2.00000
     26     -12.7111      2.00000
     27     -12.2470      2.00000
     28     -11.7828      2.00000
     29     -11.6198      2.00000
     30     -11.4156      2.00000
     31     -11.3183      2.00000
     32     -11.1949      2.00000
     33     -11.0975      2.00000
     34     -10.8729      2.00000
     35     -10.8566      2.00000
     36     -10.8151      2.00000
     37     -10.6812      2.00000
     38     -10.3298      2.00000
     39     -10.3104      2.00000
     40     -10.2573      2.00000
     41     -10.2333      2.00000
     42      -9.9768      2.00000
     43      -9.8433      2.00000
     44      -9.7829      2.00000
     45      -9.7760      2.00000
     46      -9.3782      2.00000
     47      -9.3161      2.00000
     48      -9.3158      2.00000
     49      -8.9142      2.00000
     50      -8.8526      2.00000
     51      -8.8510      2.00000
     52      -8.4502      2.00000
     53      -8.3885      2.00000
     54      -8.3871      2.00000
     55      -7.9861      2.00000
     56      -7.9244      2.00000
     57      -7.9229      2.00000
     58      -7.5219      2.00000
     59      -7.4602      2.00000
     60      -7.4588      2.00000
     61      -7.0577      2.00000
     62      -6.9960      2.00000
     63      -6.9940      2.00000
     64      -6.5936      2.00000
     65      -6.5319      2.00000
     66      -6.5306      2.00000
     67      -6.1292      2.00000
     68      -6.0678      2.00000
     69      -6.0466      2.00000
     70      -5.6657      2.00000
     71      -5.6042      2.00000
     72      -5.5738      2.00000
     73      -5.1981      2.00000
     74      -5.1361      2.00000
     75      -4.9450      2.00000
     76      -4.6713      2.00000
     77      -4.6081      2.00000
     78      -4.2113      2.00000
     79      -4.1703      2.00000
     80      -4.1309      2.00000
     81      -4.1232      2.00000
     82      -3.3867      0.00000
     83      -3.0300      0.00000
     84      -2.7856      0.00000
     85      -2.6954      0.00000
     86      -2.3624      0.00000
     87      -2.2006      0.00000
     88      -2.0895      0.00000
     89      -1.6965      0.00000
     90      -1.6546      0.00000
     91      -1.2406      0.00000
     92      -1.1844      0.00000
     93      -1.1706      0.00000
     94      -1.0708      0.00000
     95      -0.8650      0.00000
     96      -0.7690      0.00000
     97      -0.7090      0.00000
     98      -0.4436      0.00000
     99      -0.3051      0.00000
    100      -0.2439      0.00000
    101      -0.0878      0.00000
    102       0.1595      0.00000
    103       0.2201      0.00000
    104       0.2964      0.00000
    105       0.6229      0.00000
    106       0.6369      0.00000
    107       0.6843      0.00000
    108       0.7280      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.1023      2.00000
      2     -24.9155      2.00000
      3     -24.2907      2.00000
      4     -23.8511      2.00000
      5     -23.3819      2.00000
      6     -22.9192      2.00000
      7     -22.4550      2.00000
      8     -21.9909      2.00000
      9     -21.5267      2.00000
     10     -21.0625      2.00000
     11     -20.5984      2.00000
     12     -20.1343      2.00000
     13     -19.6714      2.00000
     14     -19.2067      2.00000
     15     -18.7306      2.00000
     16     -18.5547      2.00000
     17     -16.8755      2.00000
     18     -16.6736      2.00000
     19     -15.9526      2.00000
     20     -15.5556      2.00000
     21     -15.0661      2.00000
     22     -14.6088      2.00000
     23     -14.1432      2.00000
     24     -13.6795      2.00000
     25     -13.2153      2.00000
     26     -12.7511      2.00000
     27     -12.2870      2.00000
     28     -11.8228      2.00000
     29     -11.6453      2.00000
     30     -11.3583      2.00000
     31     -11.3517      2.00000
     32     -11.2287      2.00000
     33     -10.9915      2.00000
     34     -10.8965      2.00000
     35     -10.7771      2.00000
     36     -10.6736      2.00000
     37     -10.6364      2.00000
     38     -10.3703      2.00000
     39     -10.2692      2.00000
     40     -10.2214      2.00000
     41     -10.0893      2.00000
     42     -10.0135      2.00000
     43      -9.7892      2.00000
     44      -9.7448      2.00000
     45      -9.6294      2.00000
     46      -9.3253      2.00000
     47      -9.2816      2.00000
     48      -9.1643      2.00000
     49      -8.8611      2.00000
     50      -8.8173      2.00000
     51      -8.7007      2.00000
     52      -8.3970      2.00000
     53      -8.3533      2.00000
     54      -8.2367      2.00000
     55      -7.9329      2.00000
     56      -7.8891      2.00000
     57      -7.7726      2.00000
     58      -7.4687      2.00000
     59      -7.4250      2.00000
     60      -7.3084      2.00000
     61      -7.0043      2.00000
     62      -6.9604      2.00000
     63      -6.8442      2.00000
     64      -6.5404      2.00000
     65      -6.4961      2.00000
     66      -6.3800      2.00000
     67      -6.0691      2.00000
     68      -6.0169      2.00000
     69      -5.9160      2.00000
     70      -5.6014      2.00000
     71      -5.5470      2.00000
     72      -5.4521      2.00000
     73      -5.1194      2.00000
     74      -4.9817      2.00000
     75      -4.8656      2.00000
     76      -4.5572      2.00000
     77      -4.4681      2.00000
     78      -4.1860      2.00000
     79      -4.0622      1.58318
     80      -4.0524      1.09738
     81      -4.0500      0.96148
     82      -3.3512      0.00000
     83      -2.8722      0.00000
     84      -2.7619      0.00000
     85      -2.4255      0.00000
     86      -2.3790      0.00000
     87      -2.2207      0.00000
     88      -2.1078      0.00000
     89      -1.9528      0.00000
     90      -1.7725      0.00000
     91      -1.7280      0.00000
     92      -1.3682      0.00000
     93      -1.3177      0.00000
     94      -1.2490      0.00000
     95      -0.8392      0.00000
     96      -0.7813      0.00000
     97      -0.5855      0.00000
     98      -0.3761      0.00000
     99      -0.3162      0.00000
    100      -0.1400      0.00000
    101       0.0886      0.00000
    102       0.1490      0.00000
    103       0.3642      0.00000
    104       0.5526      0.00000
    105       0.6009      0.00000
    106       0.6169      0.00000
    107       0.7063      0.00000
    108       1.0168      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0874      2.00000
      2     -24.9107      2.00000
      3     -24.2809      2.00000
      4     -23.8422      2.00000
      5     -23.3729      2.00000
      6     -22.9101      2.00000
      7     -22.4459      2.00000
      8     -21.9819      2.00000
      9     -21.5177      2.00000
     10     -21.0534      2.00000
     11     -20.5893      2.00000
     12     -20.1252      2.00000
     13     -19.6624      2.00000
     14     -19.1977      2.00000
     15     -18.7195      2.00000
     16     -18.5517      2.00000
     17     -16.8528      2.00000
     18     -16.6549      2.00000
     19     -15.9328      2.00000
     20     -15.5364      2.00000
     21     -15.0468      2.00000
     22     -14.5896      2.00000
     23     -14.1240      2.00000
     24     -13.6603      2.00000
     25     -13.1961      2.00000
     26     -12.7319      2.00000
     27     -12.2677      2.00000
     28     -11.8035      2.00000
     29     -11.5957      2.00000
     30     -11.3815      2.00000
     31     -11.3391      2.00000
     32     -11.3277      2.00000
     33     -11.0289      2.00000
     34     -10.8773      2.00000
     35     -10.7906      2.00000
     36     -10.7597      2.00000
     37     -10.6545      2.00000
     38     -10.3509      2.00000
     39     -10.3129      2.00000
     40     -10.2302      2.00000
     41     -10.1626      2.00000
     42      -9.9957      2.00000
     43      -9.8227      2.00000
     44      -9.7464      2.00000
     45      -9.7110      2.00000
     46      -9.3593      2.00000
     47      -9.2851      2.00000
     48      -9.2446      2.00000
     49      -8.8948      2.00000
     50      -8.8203      2.00000
     51      -8.7810      2.00000
     52      -8.4309      2.00000
     53      -8.3564      2.00000
     54      -8.3170      2.00000
     55      -7.9668      2.00000
     56      -7.8922      2.00000
     57      -7.8529      2.00000
     58      -7.5026      2.00000
     59      -7.4280      2.00000
     60      -7.3887      2.00000
     61      -7.0384      2.00000
     62      -6.9632      2.00000
     63      -6.9245      2.00000
     64      -6.5743      2.00000
     65      -6.4995      2.00000
     66      -6.4604      2.00000
     67      -6.1089      2.00000
     68      -6.0148      2.00000
     69      -5.9961      2.00000
     70      -5.6418      2.00000
     71      -5.5460      2.00000
     72      -5.5322      2.00000
     73      -5.1571      2.00000
     74      -5.0664      2.00000
     75      -4.8511      2.00000
     76      -4.6328      2.00000
     77      -4.5405      2.00000
     78      -4.1763      2.00000
     79      -4.1059      1.99991
     80      -4.0798      1.96062
     81      -3.9171      0.00000
     82      -3.2795      0.00000
     83      -3.0213      0.00000
     84      -2.8645      0.00000
     85      -2.7440      0.00000
     86      -2.2206      0.00000
     87      -2.1017      0.00000
     88      -1.9820      0.00000
     89      -1.7847      0.00000
     90      -1.6741      0.00000
     91      -1.6064      0.00000
     92      -1.5529      0.00000
     93      -1.2779      0.00000
     94      -1.1156      0.00000
     95      -1.0145      0.00000
     96      -0.8184      0.00000
     97      -0.6456      0.00000
     98      -0.3536      0.00000
     99      -0.2465      0.00000
    100      -0.1794      0.00000
    101       0.1101      0.00000
    102       0.1818      0.00000
    103       0.2852      0.00000
    104       0.5749      0.00000
    105       0.7393      0.00000
    106       0.7504      0.00000
    107       0.9348      0.00000
    108       1.0379      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0624      2.00000
      2     -24.9037      2.00000
      3     -24.2649      2.00000
      4     -23.8278      2.00000
      5     -23.3581      2.00000
      6     -22.8954      2.00000
      7     -22.4312      2.00000
      8     -21.9672      2.00000
      9     -21.5030      2.00000
     10     -21.0387      2.00000
     11     -20.5746      2.00000
     12     -20.1105      2.00000
     13     -19.6477      2.00000
     14     -19.1832      2.00000
     15     -18.7009      2.00000
     16     -18.5472      2.00000
     17     -16.8153      2.00000
     18     -16.6242      2.00000
     19     -15.9003      2.00000
     20     -15.5051      2.00000
     21     -15.0153      2.00000
     22     -14.5582      2.00000
     23     -14.0925      2.00000
     24     -13.6289      2.00000
     25     -13.1646      2.00000
     26     -12.7005      2.00000
     27     -12.2363      2.00000
     28     -11.7721      2.00000
     29     -11.6053      2.00000
     30     -11.4602      2.00000
     31     -11.3325      2.00000
     32     -11.3077      2.00000
     33     -11.1709      2.00000
     34     -10.8549      2.00000
     35     -10.8460      2.00000
     36     -10.8406      2.00000
     37     -10.6686      2.00000
     38     -10.3784      2.00000
     39     -10.3190      2.00000
     40     -10.2817      2.00000
     41     -10.2318      2.00000
     42      -9.9671      2.00000
     43      -9.8854      2.00000
     44      -9.8152      2.00000
     45      -9.7584      2.00000
     46      -9.4233      2.00000
     47      -9.3491      2.00000
     48      -9.2968      2.00000
     49      -8.9587      2.00000
     50      -8.8853      2.00000
     51      -8.8322      2.00000
     52      -8.4949      2.00000
     53      -8.4213      2.00000
     54      -8.3682      2.00000
     55      -8.0308      2.00000
     56      -7.9572      2.00000
     57      -7.9040      2.00000
     58      -7.5666      2.00000
     59      -7.4930      2.00000
     60      -7.4398      2.00000
     61      -7.1024      2.00000
     62      -7.0288      2.00000
     63      -6.9751      2.00000
     64      -6.6383      2.00000
     65      -6.5646      2.00000
     66      -6.5117      2.00000
     67      -6.1740      2.00000
     68      -6.1002      2.00000
     69      -6.0280      2.00000
     70      -5.7078      2.00000
     71      -5.6343      2.00000
     72      -5.5564      2.00000
     73      -5.2310      2.00000
     74      -5.1629      2.00000
     75      -4.9134      2.00000
     76      -4.7096      2.00000
     77      -4.5932      2.00000
     78      -4.1781      2.00000
     79      -4.1592      2.00000
     80      -4.1243      2.00000
     81      -4.0042      0.00101
     82      -3.3771      0.00000
     83      -3.1599      0.00000
     84      -2.8967      0.00000
     85      -2.5104      0.00000
     86      -2.3155      0.00000
     87      -2.1384      0.00000
     88      -1.9488      0.00000
     89      -1.8331      0.00000
     90      -1.4552      0.00000
     91      -1.3514      0.00000
     92      -1.1283      0.00000
     93      -0.9838      0.00000
     94      -0.9327      0.00000
     95      -0.8807      0.00000
     96      -0.6192      0.00000
     97      -0.5195      0.00000
     98      -0.4154      0.00000
     99      -0.2157      0.00000
    100      -0.0557      0.00000
    101       0.0492      0.00000
    102       0.1635      0.00000
    103       0.4084      0.00000
    104       0.4233      0.00000
    105       0.5146      0.00000
    106       0.8731      0.00000
    107       0.9022      0.00000
    108       0.9846      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.0846      2.00000
      2     -24.9236      2.00000
      3     -24.2860      2.00000
      4     -23.8487      2.00000
      5     -23.3790      2.00000
      6     -22.9163      2.00000
      7     -22.4521      2.00000
      8     -21.9881      2.00000
      9     -21.5239      2.00000
     10     -21.0596      2.00000
     11     -20.5955      2.00000
     12     -20.1314      2.00000
     13     -19.6686      2.00000
     14     -19.2040      2.00000
     15     -18.7216      2.00000
     16     -18.5642      2.00000
     17     -16.8679      2.00000
     18     -16.6860      2.00000
     19     -15.9662      2.00000
     20     -15.5709      2.00000
     21     -15.0814      2.00000
     22     -14.6243      2.00000
     23     -14.1586      2.00000
     24     -13.6950      2.00000
     25     -13.2307      2.00000
     26     -12.7666      2.00000
     27     -12.3024      2.00000
     28     -11.8382      2.00000
     29     -11.6832      2.00000
     30     -11.4535      2.00000
     31     -11.3737      2.00000
     32     -11.1117      2.00000
     33     -10.9120      2.00000
     34     -10.8988      2.00000
     35     -10.7479      2.00000
     36     -10.7230      2.00000
     37     -10.6858      2.00000
     38     -10.3848      2.00000
     39     -10.3174      2.00000
     40     -10.1671      2.00000
     41     -10.0709      2.00000
     42     -10.0295      2.00000
     43      -9.8332      2.00000
     44      -9.7020      2.00000
     45      -9.6298      2.00000
     46      -9.3728      2.00000
     47      -9.2369      2.00000
     48      -9.1609      2.00000
     49      -8.9078      2.00000
     50      -8.7730      2.00000
     51      -8.6981      2.00000
     52      -8.4439      2.00000
     53      -8.3090      2.00000
     54      -8.2339      2.00000
     55      -7.9797      2.00000
     56      -7.8449      2.00000
     57      -7.7698      2.00000
     58      -7.5156      2.00000
     59      -7.3807      2.00000
     60      -7.3056      2.00000
     61      -7.0508      2.00000
     62      -6.9165      2.00000
     63      -6.8414      2.00000
     64      -6.5873      2.00000
     65      -6.4523      2.00000
     66      -6.3773      2.00000
     67      -6.1037      2.00000
     68      -5.9880      2.00000
     69      -5.9132      2.00000
     70      -5.6298      2.00000
     71      -5.5242      2.00000
     72      -5.4499      2.00000
     73      -5.0652      2.00000
     74      -4.9983      2.00000
     75      -4.9833      2.00000
     76      -4.5246      2.00000
     77      -4.4587      2.00000
     78      -4.2327      2.00000
     79      -4.1803      2.00000
     80      -4.0999      1.99950
     81      -4.0433      0.60160
     82      -3.1877      0.00000
     83      -2.7825      0.00000
     84      -2.7033      0.00000
     85      -2.4923      0.00000
     86      -2.4450      0.00000
     87      -1.9967      0.00000
     88      -1.7944      0.00000
     89      -1.6563      0.00000
     90      -1.5339      0.00000
     91      -1.4308      0.00000
     92      -1.3662      0.00000
     93      -1.2348      0.00000
     94      -1.0426      0.00000
     95      -0.8858      0.00000
     96      -0.8606      0.00000
     97      -0.5736      0.00000
     98      -0.5336      0.00000
     99      -0.4247      0.00000
    100      -0.2125      0.00000
    101      -0.1085      0.00000
    102       0.0387      0.00000
    103       0.0401      0.00000
    104       0.1435      0.00000
    105       0.3111      0.00000
    106       0.3581      0.00000
    107       0.5040      0.00000
    108       0.6939      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.0745      2.00000
      2     -24.9155      2.00000
      3     -24.2769      2.00000
      4     -23.8398      2.00000
      5     -23.3701      2.00000
      6     -22.9074      2.00000
      7     -22.4432      2.00000
      8     -21.9791      2.00000
      9     -21.5149      2.00000
     10     -21.0507      2.00000
     11     -20.5866      2.00000
     12     -20.1225      2.00000
     13     -19.6597      2.00000
     14     -19.1951      2.00000
     15     -18.7125      2.00000
     16     -18.5575      2.00000
     17     -16.8449      2.00000
     18     -16.6571      2.00000
     19     -15.9350      2.00000
     20     -15.5398      2.00000
     21     -15.0501      2.00000
     22     -14.5930      2.00000
     23     -14.1274      2.00000
     24     -13.6637      2.00000
     25     -13.1995      2.00000
     26     -12.7353      2.00000
     27     -12.2711      2.00000
     28     -11.8069      2.00000
     29     -11.6495      2.00000
     30     -11.4615      2.00000
     31     -11.3425      2.00000
     32     -11.2469      2.00000
     33     -11.0920      2.00000
     34     -10.8808      2.00000
     35     -10.7988      2.00000
     36     -10.7551      2.00000
     37     -10.6922      2.00000
     38     -10.3536      2.00000
     39     -10.3267      2.00000
     40     -10.2321      2.00000
     41     -10.1820      2.00000
     42     -10.0002      2.00000
     43      -9.8374      2.00000
     44      -9.7537      2.00000
     45      -9.7247      2.00000
     46      -9.3767      2.00000
     47      -9.2896      2.00000
     48      -9.2581      2.00000
     49      -8.9118      2.00000
     50      -8.8254      2.00000
     51      -8.7947      2.00000
     52      -8.4479      2.00000
     53      -8.3614      2.00000
     54      -8.3306      2.00000
     55      -7.9837      2.00000
     56      -7.8973      2.00000
     57      -7.8665      2.00000
     58      -7.5196      2.00000
     59      -7.4332      2.00000
     60      -7.4023      2.00000
     61      -7.0551      2.00000
     62      -6.9687      2.00000
     63      -6.9380      2.00000
     64      -6.5914      2.00000
     65      -6.5047      2.00000
     66      -6.4739      2.00000
     67      -6.1177      2.00000
     68      -6.0328      2.00000
     69      -6.0073      2.00000
     70      -5.6475      2.00000
     71      -5.5644      2.00000
     72      -5.5424      2.00000
     73      -5.1468      2.00000
     74      -5.0820      2.00000
     75      -4.9336      2.00000
     76      -4.6097      2.00000
     77      -4.5249      2.00000
     78      -4.1806      2.00000
     79      -4.1055      1.99989
     80      -4.0584      1.41339
     81      -4.0182      0.02171
     82      -3.2590      0.00000
     83      -2.9938      0.00000
     84      -2.8131      0.00000
     85      -2.4682      0.00000
     86      -2.2685      0.00000
     87      -2.1645      0.00000
     88      -1.8031      0.00000
     89      -1.7024      0.00000
     90      -1.3955      0.00000
     91      -1.2866      0.00000
     92      -1.2207      0.00000
     93      -1.1823      0.00000
     94      -0.9262      0.00000
     95      -0.8406      0.00000
     96      -0.7514      0.00000
     97      -0.6005      0.00000
     98      -0.3734      0.00000
     99      -0.2842      0.00000
    100      -0.1902      0.00000
    101       0.0888      0.00000
    102       0.1347      0.00000
    103       0.1804      0.00000
    104       0.3552      0.00000
    105       0.5541      0.00000
    106       0.5696      0.00000
    107       0.6453      0.00000
    108       0.6731      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.0582      2.00000
      2     -24.9023      2.00000
      3     -24.2621      2.00000
      4     -23.8253      2.00000
      5     -23.3555      2.00000
      6     -22.8929      2.00000
      7     -22.4286      2.00000
      8     -21.9646      2.00000
      9     -21.5004      2.00000
     10     -21.0362      2.00000
     11     -20.5720      2.00000
     12     -20.1079      2.00000
     13     -19.6451      2.00000
     14     -19.1806      2.00000
     15     -18.6977      2.00000
     16     -18.5466      2.00000
     17     -16.8069      2.00000
     18     -16.6090      2.00000
     19     -15.8827      2.00000
     20     -15.4878      2.00000
     21     -14.9977      2.00000
     22     -14.5407      2.00000
     23     -14.0750      2.00000
     24     -13.6113      2.00000
     25     -13.1471      2.00000
     26     -12.6829      2.00000
     27     -12.2188      2.00000
     28     -11.7546      2.00000
     29     -11.6050      2.00000
     30     -11.5725      2.00000
     31     -11.4197      2.00000
     32     -11.2901      2.00000
     33     -11.2734      2.00000
     34     -10.9284      2.00000
     35     -10.8824      2.00000
     36     -10.8285      2.00000
     37     -10.6205      2.00000
     38     -10.4521      2.00000
     39     -10.3842      2.00000
     40     -10.3012      2.00000
     41     -10.1865      2.00000
     42      -9.9564      2.00000
     43      -9.9512      2.00000
     44      -9.8957      2.00000
     45      -9.7048      2.00000
     46      -9.4901      2.00000
     47      -9.4298      2.00000
     48      -9.2439      2.00000
     49      -9.0257      2.00000
     50      -8.9658      2.00000
     51      -8.7790      2.00000
     52      -8.5617      2.00000
     53      -8.5018      2.00000
     54      -8.3151      2.00000
     55      -8.0976      2.00000
     56      -8.0377      2.00000
     57      -7.8509      2.00000
     58      -7.6335      2.00000
     59      -7.5735      2.00000
     60      -7.3867      2.00000
     61      -7.1693      2.00000
     62      -7.1093      2.00000
     63      -6.9220      2.00000
     64      -6.7052      2.00000
     65      -6.6452      2.00000
     66      -6.4585      2.00000
     67      -6.2406      2.00000
     68      -6.1805      2.00000
     69      -5.9737      2.00000
     70      -5.7714      2.00000
     71      -5.7113      2.00000
     72      -5.5054      2.00000
     73      -5.2784      2.00000
     74      -5.2310      2.00000
     75      -4.8261      2.00000
     76      -4.7477      2.00000
     77      -4.6184      2.00000
     78      -4.1672      2.00000
     79      -4.1160      2.00000
     80      -4.1077      1.99994
     81      -3.7704      0.00000
     82      -3.5757      0.00000
     83      -3.1119      0.00000
     84      -2.9614      0.00000
     85      -2.3968      0.00000
     86      -2.3337      0.00000
     87      -1.8999      0.00000
     88      -1.7953      0.00000
     89      -1.6441      0.00000
     90      -1.4157      0.00000
     91      -1.3911      0.00000
     92      -1.2770      0.00000
     93      -0.9353      0.00000
     94      -0.8019      0.00000
     95      -0.4694      0.00000
     96      -0.3537      0.00000
     97      -0.3306      0.00000
     98      -0.0033      0.00000
     99       0.0275      0.00000
    100       0.1335      0.00000
    101       0.3125      0.00000
    102       0.4568      0.00000
    103       0.4621      0.00000
    104       0.5993      0.00000
    105       0.9256      0.00000
    106       0.9374      0.00000
    107       1.0455      0.00000
    108       1.0642      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
 10.481  13.945  -0.000  -0.003   0.000   0.000   0.013   0.000
 13.945  18.551  -0.000  -0.004   0.000   0.000   0.018   0.000
 -0.000  -0.000  -4.558   0.000  -0.000   8.915  -0.000   0.000
 -0.003  -0.004   0.000  -4.593   0.000  -0.000   8.969  -0.000
  0.000   0.000  -0.000   0.000  -4.558   0.000  -0.000   8.915
  0.000   0.000   8.915  -0.000   0.000 -19.585   0.000  -0.000
  0.013   0.018  -0.000   8.969  -0.000   0.000 -19.669   0.000
  0.000   0.000   0.000  -0.000   8.915  -0.000   0.000 -19.585
 total augmentation occupancy for first ion, spin component:           1
  8.662  -3.904   0.000  -1.186   0.000   0.000  -0.220   0.000
 -3.904   1.875   0.000   0.723   0.000   0.000   0.133   0.000
  0.000   0.000   1.228   0.000   0.000   0.074   0.000   0.000
 -1.186   0.723   0.000   2.305   0.000   0.000   0.247   0.000
  0.000   0.000   0.000   0.000   1.232   0.000   0.000   0.074
  0.000   0.000   0.074   0.000   0.000   0.005   0.000   0.000
 -0.220   0.133   0.000   0.247   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.074   0.000   0.000   0.005


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


    CHARGE:  cpu time      1.1974: real time      1.2059
    FORLOC:  cpu time      0.1404: real time      0.1411
    FORNL :  cpu time      4.6354: real time      4.6699
    STRESS:  cpu time     18.8890: real time     19.0399
    FORCOR:  cpu time      0.5539: real time      0.5568
    FORHAR:  cpu time      0.2496: real time      0.2514
    MIXING:  cpu time      0.0190: real time      0.0192
    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)   -3.10647

 E6    (eV) :    -2.3230
 E8    (eV) :    -0.7835
 % E8        : 25.22
    FORVDW:  cpu time      0.2656: real time      0.2671

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    81.74847    81.74847    81.74847
  Ewald  206992.13251207094.83526************    -0.00000    -0.00000     0.00000
  Hartree209787.49865209845.32053************    -0.00000    -0.00000    -0.00000
  E(xc)    -626.08928  -625.75438  -602.67927    -0.00000    -0.00000    -0.00000
  Local  ************************413890.51764    -0.00000     0.00000    -0.00000
  n-local  -221.70222  -221.68394  -308.00653    -0.34463    -0.00000    -0.00000
  augment     9.09390     9.11762     8.50242     0.00000     0.00000     0.00000
  Kinetic  2798.84428  2798.31074  2315.39018     2.80374     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.98907    -3.88203    -3.27926    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.47768    -0.06199     5.43087     0.00000     0.00000     0.00000
  in kB      -0.54892    -0.07123     6.24086     0.00000     0.00000     0.00000
  external pressure =        1.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1394.23
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000  0.000000000
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000 72.939093624     0.000000000  0.000000000  0.013710069

  length of vectors
     4.018630062  4.756604528 72.939093624     0.248841019  0.210234001  0.013710069


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.319E-14 0.118E-12 -.165E+04   -.430E-14 0.115E-14 0.165E+04   -.291E-24 0.110E-24 -.320E+01   0.114E-13 -.923E-14 0.159E-02
   0.274E-14 -.194E-14 -.887E+03   -.302E-14 -.176E-14 0.893E+03   -.944E-25 0.312E-27 -.612E+01   0.131E-14 -.641E-14 -.235E-01
   0.435E-13 0.936E-13 -.109E+04   -.580E-14 -.179E-14 0.110E+04   -.120E-24 -.647E-26 -.606E+01   -.146E-13 0.438E-14 -.205E-01
   0.340E-13 -.369E-12 -.280E+03   -.320E-14 -.911E-15 0.286E+03   -.257E-25 -.315E-26 -.611E+01   -.175E-13 -.298E-14 -.269E-01
   0.187E-14 -.287E-13 -.775E+02   -.352E-14 -.542E-15 0.838E+02   -.143E-25 0.210E-25 -.611E+01   -.251E-14 0.517E-14 -.272E-01
   0.406E-13 -.663E-12 0.125E+03   -.541E-14 -.222E-15 -.119E+03   -.189E-24 -.120E-24 -.611E+01   -.302E-13 -.135E-13 -.272E-01
   -.639E-15 0.316E-13 0.327E+03   -.512E-14 -.420E-15 -.321E+03   -.495E-25 0.117E-24 -.611E+01   -.521E-14 0.103E-13 -.268E-01
   -.980E-16 0.249E-13 -.482E+03   -.559E-14 -.129E-14 0.488E+03   0.116E-26 -.636E-25 -.611E+01   -.103E-13 0.485E-14 -.264E-01
   0.426E-13 0.421E-12 0.529E+03   -.433E-14 -.280E-14 -.523E+03   -.768E-27 -.146E-24 -.611E+01   -.211E-13 -.621E-14 -.254E-01
   -.293E-14 -.174E-13 0.732E+03   -.406E-14 0.172E-14 -.725E+03   -.441E-26 -.466E-26 -.612E+01   -.496E-14 -.218E-13 -.232E-01
   0.355E-14 0.169E-12 -.129E+04   -.357E-14 -.987E-15 0.130E+04   0.117E-25 -.696E-25 -.617E+01   0.134E-13 0.167E-13 -.173E-01
   0.390E-13 0.194E-12 -.684E+03   -.583E-14 -.386E-15 0.691E+03   -.415E-25 -.256E-25 -.611E+01   -.315E-14 0.104E-13 -.254E-01
   0.356E-13 0.261E-12 0.132E+04   -.491E-14 -.108E-14 -.131E+04   -.390E-26 -.137E-25 -.569E+01   -.273E-13 0.952E-14 -.113E-01
   0.602E-13 0.101E-13 0.934E+03   -.387E-14 -.189E-14 -.928E+03   -.169E-24 0.135E-25 -.612E+01   -.337E-13 0.951E-14 -.203E-01
   -.267E-14 0.185E-12 0.114E+04   -.138E-14 -.899E-15 -.113E+04   0.235E-25 -.226E-27 -.594E+01   -.476E-14 -.103E-13 -.179E-01
   0.330E-13 0.377E-12 -.150E+04   0.140E-15 -.183E-14 0.151E+04   -.204E-24 0.136E-24 -.451E+01   -.904E-14 -.267E-14 -.118E-01
   0.941E-14 0.151E-12 0.208E+03   -.213E-14 0.437E-16 -.202E+03   -.516E-26 -.704E-26 -.601E+01   -.399E-14 0.296E-14 -.545E-02
   0.435E-15 0.777E-13 -.424E+03   0.121E-15 0.240E-18 0.429E+03   -.641E-26 0.182E-25 -.588E+01   0.127E-14 -.202E-14 0.329E-02
   0.629E-14 -.418E-13 -.953E+02   -.911E-15 0.192E-15 0.101E+03   0.760E-27 -.262E-27 -.601E+01   -.196E-14 -.980E-15 -.665E-02
   -.270E-15 0.598E-14 -.447E+02   -.166E-14 0.185E-15 0.505E+02   -.450E-28 -.531E-27 -.601E+01   -.375E-16 0.121E-14 -.675E-02
   0.227E-14 0.113E-12 0.308E+03   0.307E-15 0.972E-16 -.302E+03   0.539E-27 0.794E-28 -.603E+01   -.372E-14 0.161E-14 -.433E-02
   0.911E-15 -.179E-13 -.408E+03   -.109E-14 -.246E-15 0.413E+03   -.321E-26 -.121E-26 -.592E+01   -.178E-14 0.857E-15 -.145E-02
   -.784E-15 0.388E-13 -.247E+03   -.104E-14 -.310E-16 0.253E+03   -.107E-26 0.902E-26 -.601E+01   0.144E-14 -.750E-15 -.551E-02
   0.419E-14 -.224E-12 0.589E+01   -.444E-16 0.101E-16 -.997E-01   -.256E-26 0.748E-26 -.601E+01   -.398E-14 -.220E-14 -.682E-02
   -.919E-15 -.553E-13 0.565E+02   0.781E-15 0.143E-15 -.507E+02   -.474E-26 -.313E-26 -.601E+01   0.103E-14 0.283E-14 -.682E-02
   0.954E-15 0.105E-12 -.348E+03   -.232E-14 0.341E-15 0.354E+03   -.109E-26 -.352E-26 -.601E+01   0.221E-14 0.308E-14 -.398E-02
   0.798E-14 0.182E-12 -.196E+03   0.960E-15 0.197E-15 0.202E+03   -.414E-26 -.865E-26 -.601E+01   -.127E-15 0.316E-14 -.614E-02
   -.572E-15 0.179E-13 -.146E+03   -.677E-15 -.389E-16 0.152E+03   -.136E-26 0.417E-28 -.601E+01   -.151E-14 0.289E-15 -.649E-02
   -.547E-15 0.840E-14 0.158E+03   0.366E-15 0.417E-15 -.152E+03   0.518E-27 -.729E-26 -.601E+01   0.796E-15 -.252E-14 -.618E-02
   0.150E-14 -.359E-13 0.259E+03   -.194E-14 0.427E-15 -.253E+03   -.107E-26 -.867E-27 -.600E+01   0.136E-14 -.222E-14 -.494E-02
   0.875E-14 0.717E-13 -.298E+03   0.552E-15 0.359E-16 0.303E+03   -.122E-26 -.209E-26 -.601E+01   -.312E-14 -.983E-15 -.463E-02
   0.383E-14 -.209E-13 0.107E+03   -.744E-15 -.287E-15 -.101E+03   0.639E-27 -.183E-26 -.601E+01   -.259E-14 -.284E-14 -.663E-02
   0.451E-14 -.997E-13 -.117E+04   0.166E-14 0.261E-14 0.113E+04   0.170E-26 -.865E-26 0.381E+02   0.286E-13 0.299E-13 -.239E-01
   0.695E-13 -.480E-12 -.915E+03   0.251E-14 0.103E-15 0.877E+03   -.229E-25 -.295E-26 0.382E+02   -.113E-13 0.282E-13 -.278E-01
   0.770E-13 0.239E-12 -.410E+03   -.255E-15 0.256E-14 0.371E+03   -.248E-25 0.303E-25 0.382E+02   -.675E-14 0.168E-13 -.325E-01
   0.572E-13 0.239E-12 0.602E+03   0.698E-14 0.251E-14 -.640E+03   0.102E-24 -.696E-25 0.382E+02   -.439E-13 -.117E-13 -.338E-01
   0.670E-13 0.784E-12 0.962E+02   0.204E-14 0.308E-14 -.134E+03   0.919E-26 -.353E-26 0.382E+02   -.277E-13 0.742E-14 -.338E-01
   0.856E-15 0.295E-13 -.157E+03   0.103E-13 -.148E-14 0.119E+03   -.111E-25 0.227E-24 0.382E+02   -.112E-13 0.266E-13 -.333E-01
   -.699E-14 0.233E-12 -.166E+04   -.497E-14 -.192E-14 0.162E+04   0.918E-25 0.708E-25 0.376E+02   0.191E-13 0.268E-14 -.106E-01
   -.438E-14 -.957E-13 0.349E+03   -.362E-14 -.250E-14 -.387E+03   -.130E-25 0.328E-26 0.382E+02   0.292E-14 0.243E-13 -.340E-01
   0.648E-13 -.108E-12 0.111E+04   0.661E-15 0.266E-14 -.115E+04   -.258E-25 -.756E-26 0.382E+02   -.373E-13 0.153E-13 -.303E-01
   -.273E-14 0.156E-12 0.855E+03   -.127E-14 -.198E-14 -.893E+03   0.128E-25 0.230E-24 0.382E+02   -.904E-14 0.185E-13 -.327E-01
   0.862E-13 -.527E-12 0.161E+04   -.520E-14 0.620E-15 -.165E+04   -.121E-25 -.694E-25 0.382E+02   -.600E-13 0.181E-13 -.230E-01
   0.346E-14 -.383E-12 0.136E+04   0.110E-13 -.289E-15 -.140E+04   0.149E-25 0.549E-26 0.382E+02   -.112E-13 -.208E-13 -.270E-01
   0.595E-13 0.977E-13 0.204E+04   0.606E-14 0.172E-15 -.208E+04   0.183E-25 -.326E-26 0.426E+02   -.503E-13 0.254E-13 0.201E-01
   -.519E-14 0.624E-12 0.188E+04   0.580E-14 -.177E-14 -.192E+04   0.266E-25 -.691E-25 0.393E+02   -.179E-13 -.123E-13 -.117E-01
   0.318E-14 0.960E-13 -.662E+03   -.176E-14 -.169E-14 0.624E+03   0.804E-25 0.184E-25 0.382E+02   0.659E-15 0.528E-14 -.308E-01
   0.480E-13 -.944E-13 -.142E+04   0.113E-13 0.449E-15 0.138E+04   -.456E-25 -.546E-25 0.386E+02   -.117E-13 -.528E-14 -.196E-01
 -----------------------------------------------------------------------------------------------
   0.892E-12 0.189E-11 -.427E+03   -.321E-13 -.932E-14 -.159E-11   -.998E-24 0.240E-24 0.427E+03   -.420E-12 0.168E-12 -.794E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000     53.96978         0.000000     -0.000000      2.283120
      0.00000      0.00000     45.47734         0.000000      0.000000      0.103708
      2.00932      2.37830     47.60045         0.000000      0.000000      0.118155
      2.00932      2.37830     39.10800        -0.000000     -0.000000      0.105619
      0.00000      0.00000     36.98489        -0.000000      0.000000      0.105697
      2.00932      2.37830     34.86178         0.000000     -0.000000      0.105794
      0.00000      0.00000     32.73867         0.000000      0.000000      0.105802
      0.00000      0.00000     41.23112         0.000000      0.000000      0.105350
      2.00932      2.37830     30.61556         0.000000     -0.000000      0.105974
      0.00000      0.00000     28.49245        -0.000000      0.000000      0.105296
      0.00000      0.00000     49.72356        -0.000000      0.000000      0.151974
      2.00932      2.37830     43.35423        -0.000000     -0.000000      0.105715
      2.00932      2.37830     22.12311        -0.000000     -0.000000      2.028646
      2.00932      2.37830     26.36933         0.000000      0.000000      0.108995
      0.00000      0.00000     24.24622         0.000000      0.000000      0.531545
      2.00932      2.37830     51.84667        -0.000000     -0.000000      0.396319
      2.00932      2.37830     27.46176         0.000000     -0.000000     -0.220251
      0.00000      0.00000     55.06221         0.000000      0.000000     -0.626426
      2.00932      2.37830     40.20042        -0.000000      0.000000     -0.220398
      0.00000      0.00000     38.07731         0.000000      0.000000     -0.220368
      2.00932      2.37830     23.21553         0.000000      0.000000     -0.181301
      2.00932      2.37830     52.93909         0.000000      0.000000     -0.407229
      0.00000      0.00000     46.56976         0.000000      0.000000     -0.214825
      2.00932      2.37830     35.95420         0.000000      0.000000     -0.220379
      0.00000      0.00000     33.83109         0.000000     -0.000000     -0.220348
      0.00000      0.00000     50.81598         0.000000      0.000000     -0.156631
      2.00932      2.37830     44.44665         0.000000      0.000000     -0.221354
      0.00000      0.00000     42.32354         0.000000      0.000000     -0.220106
      0.00000      0.00000     29.58487         0.000000      0.000000     -0.219814
      0.00000      0.00000     25.33864         0.000000     -0.000000     -0.202623
      2.00932      2.37830     48.69287        -0.000000      0.000000     -0.252860
      2.00932      2.37830     31.70798         0.000000      0.000000     -0.220306
      0.00000      0.00000     48.56364        -0.000000     -0.000000      0.055568
      2.00932      2.37830     46.44053        -0.000000     -0.000000      0.118053
      2.00932      2.37830     42.19430        -0.000000      0.000000      0.115115
      2.00932      2.37830     33.70186        -0.000000      0.000000      0.115027
      2.00932      2.37830     37.94808        -0.000000     -0.000000      0.115039
      0.00000      0.00000     40.07119         0.000000      0.000000      0.114979
      0.00000      0.00000     52.80986        -0.000000     -0.000000     -1.594303
      0.00000      0.00000     35.82497        -0.000000     -0.000000      0.115069
      2.00932      2.37830     29.45563        -0.000000     -0.000000      0.114804
      0.00000      0.00000     31.57875        -0.000000      0.000000      0.114800
      2.00932      2.37830     25.20941        -0.000000     -0.000000      0.101842
      0.00000      0.00000     27.33252         0.000000      0.000000      0.114679
      2.00932      2.37830     20.96319         0.000000      0.000000     -1.974467
      0.00000      0.00000     23.08630        -0.000000     -0.000000     -0.433565
      0.00000      0.00000     44.31742         0.000000      0.000000      0.113973
      2.00932      2.37830     50.68675         0.000000      0.000000      0.150897
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.001032


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.47258666 eV

  energy  without entropy=     -319.46715790  energy(sigma->0) =     -319.46987228
 


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


    POTLOK:  cpu time      0.4934: real time      0.4972


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


 writing wavefunctions
     LOOP+:  cpu time    279.8650: real time    282.2440
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   258863. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      53504. kBytes
   fftplans  :      33540. kBytes
   grid      :      58114. kBytes
   one-center:         36. kBytes
   wavefun   :      83669. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      314.472
                            User time (sec):      288.952
                          System time (sec):       25.521
                         Elapsed time (sec):      317.930
  
                   Maximum memory used (kb):      641732.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       182284
                          Major page faults:          135
                 Voluntary context switches:         1421
