 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  21:43:16
 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
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = -5
   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  0.310  0.000  0.015-  18 1.09  46 1.16
   2  0.595  0.000  0.015-  23 1.09  33 1.16
   3  0.643  0.500  0.515-  31 1.09  34 1.16
   4  0.548  0.500  0.515-  19 1.09  37 1.16
   5  0.500  0.000  0.015-  20 1.09  38 1.16
   6  0.500  0.500  0.515-  24 1.09  36 1.16
   7  0.452  0.000  0.015-  25 1.09  40 1.16
   8  0.548  0.000  0.015-  28 1.09  47 1.16
   9  0.452  0.500  0.515-  32 1.09  41 1.16
  10  0.405  0.000  0.015-  29 1.09  42 1.16
  11  0.643  0.000  0.015-  26 1.09  39 1.16
  12  0.595  0.500  0.515-  27 1.09  35 1.16
  13  0.357  0.500  0.515-  21 1.09  45 1.16
  14  0.405  0.500  0.515-  17 1.09  43 1.16
  15  0.357  0.000  0.015-  30 1.09  44 1.16
  16  0.310  0.500  0.515-  22 1.09  48 1.16
  17  0.405  0.500  0.772-  14 1.09
  18  0.310  0.000  0.272-   1 1.09
  19  0.548  0.500  0.772-   4 1.09
  20  0.500  0.000  0.272-   5 1.09
  21  0.357  0.500  0.772-  13 1.09
  22  0.310  0.500  0.772-  16 1.09
  23  0.595  0.000  0.272-   2 1.09
  24  0.500  0.500  0.772-   6 1.09
  25  0.452  0.000  0.272-   7 1.09
  26  0.643  0.000  0.272-  11 1.09
  27  0.595  0.500  0.772-  12 1.09
  28  0.548  0.000  0.272-   8 1.09
  29  0.405  0.000  0.272-  10 1.09
  30  0.357  0.000  0.272-  15 1.09
  31  0.643  0.500  0.772-   3 1.09
  32  0.452  0.500  0.772-   9 1.09
  33  0.595  0.000  0.741-   2 1.16
  34  0.643  0.500  0.241-   3 1.16
  35  0.595  0.500  0.241-  12 1.16
  36  0.500  0.500  0.241-   6 1.16
  37  0.548  0.500  0.241-   4 1.16
  38  0.500  0.000  0.741-   5 1.16
  39  0.643  0.000  0.741-  11 1.16
  40  0.452  0.000  0.741-   7 1.16
  41  0.452  0.500  0.241-   9 1.16
  42  0.405  0.000  0.741-  10 1.16
  43  0.405  0.500  0.241-  14 1.16
  44  0.357  0.000  0.741-  15 1.16
  45  0.357  0.500  0.241-  13 1.16
  46  0.310  0.000  0.741-   1 1.16
  47  0.548  0.000  0.741-   8 1.16
  48  0.310  0.500  0.241-  16 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    10.3703280799
 COS(beta)  =    -0.0232361123
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   4.7566045276,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.2462230307)
 A3 = ( -48.3458776662, -42.8094407488,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    10.3703280799
 COS(beta)  =    -0.0232361123
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  48.3458776662,  42.8094407488,   0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a base centered monoclinic cell.
 ALAT       =     6.2269313637
 B/A-ratio  =     0.6819126120
 C/A-ratio  =    10.3703280799
 COS(beta)  =    -0.0232361123
  
  Lattice vectors:
  
 A1 = (   2.0093150310,  -2.3783022638,   2.1231115154)
 A2 = (   2.0093150310,  -2.3783022638,  -2.1231115154)
 A3 = (  48.3458776662,  42.8094407488,   0.0000000000)
 
   2 primitive cells build up your supercell.
 

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


 Subroutine GETGRP returns: Found  2 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .
 The point group associated with its full space group is C_2 .


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


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

                                     Primitive cell                                     

  volume of cell :     853.4856

  direct lattice vectors                    reciprocal lattice vectors
     2.009315031 -2.378302264  2.123111515     0.106491801 -0.120264117  0.235503409
     2.009315031 -2.378302264 -2.123111515     0.106491801 -0.120264117 -0.235503409
    48.345877666 42.809440749  0.000000000     0.011832422  0.009996654 -0.000000000

  length of vectors
     3.768457384  3.768457384 64.575321173     0.285071601  0.285071601  0.015489974

  position of ions in fractional coordinates (direct lattice)
     0.802727670  0.773663092  0.309799487
     0.370434599  0.341370020  0.595100257
     0.798385754  0.769321175  0.642650385
     0.942483444  0.913418866  0.547550128
     0.514532289  0.485467711  0.500000000
     0.086581134  0.057516556  0.452449872
     0.658629980  0.629565401  0.404899743
     0.230678825  0.201614246  0.357349615
     0.915898825  0.372296556  0.404899743
     0.059996515  0.516394247  0.309799487
     0.199752289  0.656150021  0.547550128
     0.771801134  0.228198866  0.500000000
     0.487947670  0.944345402  0.357349615
     0.627703444  0.084101175  0.595100257
     0.343849979  0.800247711  0.452449872
     0.055654598  0.512052330  0.642650385
     0.097268839  0.614535780  0.595100257
     0.525219994  0.042486935  0.642650385
     0.241366530  0.758633470  0.500000000
     0.669317684  0.186584625  0.547550128
     0.813415375  0.330682316  0.452449872
     0.385464220  0.902731161  0.404899743
     0.957513065  0.474780006  0.357349615
     0.529561910  0.046828851  0.309799487

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          11
                 4           8
                 5           5
                 6           7
                 7          10
                 8          15
                 9          29
                10          18
                11          28
                12          20
                13          30
                14          23
                15          25
                16          26
                17          33
                18          39
                19          38
                20          47
                21          40
                22          42
                23          44
                24          46

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.011832422  0.009996654  0.000000000     1.000000000 -0.000000000  0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.015489974  0.042046800  0.047100682

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.084094  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.084094  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.042047  0.094201      4.000000
  0.000000  0.084094  0.094201      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=  16475
   dimension x,y,z NGX =   840 NGY =   64 NGZ =   42
   dimension x,y,z NGXF=  1680 NGYF=  128 NGZF=   84
   support grid    NGXF=  1680 NGYF=  128 NGZF=   84
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  16.52, 17.09, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.05, 34.17, 32.89 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. 206.73 15.23 10.39*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=  -0.163E-24a.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 =    -5;   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.               =      35.56       239.98
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.743657  1.405308  7.524375  0.553026
  Thomas-Fermi vector in A             =   1.838824
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 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)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     1706.97
      direct lattice vectors                 reciprocal lattice vectors
    84.513548225  0.000000000  0.000000000     0.011832422  0.009996654  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    84.513548225  6.226931364  4.246223031     0.015489974  0.210234001  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     1706.97
      direct lattice vectors                 reciprocal lattice vectors
    84.513548225  0.000000000  0.000000000     0.011832422  0.009996654  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.08409360  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.08409360  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.04204680  0.09420136       0.160
   0.00000000  0.08409360  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.30979949  0.00000000  0.01453229
   0.59510026  0.00000000  0.01453229
   0.64265038  0.50000000  0.51453229
   0.54755013  0.50000000  0.51453229
   0.50000000  0.00000000  0.01453229
   0.50000000  0.50000000  0.51453229
   0.45244987  0.00000000  0.01453229
   0.54755013  0.00000000  0.01453229
   0.45244987  0.50000000  0.51453229
   0.40489974  0.00000000  0.01453229
   0.64265038  0.00000000  0.01453229
   0.59510026  0.50000000  0.51453229
   0.35734962  0.50000000  0.51453229
   0.40489974  0.50000000  0.51453229
   0.35734962  0.00000000  0.01453229
   0.30979949  0.50000000  0.51453229
   0.40489974  0.50000000  0.77180113
   0.30979949  0.00000000  0.27180113
   0.54755013  0.50000000  0.77180113
   0.50000000  0.00000000  0.27180113
   0.35734962  0.50000000  0.77180113
   0.30979949  0.50000000  0.77180113
   0.59510026  0.00000000  0.27180113
   0.50000000  0.50000000  0.77180113
   0.45244987  0.00000000  0.27180113
   0.64265038  0.00000000  0.27180113
   0.59510026  0.50000000  0.77180113
   0.54755013  0.00000000  0.27180113
   0.40489974  0.00000000  0.27180113
   0.35734962  0.00000000  0.27180113
   0.64265038  0.50000000  0.77180113
   0.45244987  0.50000000  0.77180113
   0.59510026  0.00000000  0.74136653
   0.64265038  0.50000000  0.24136653
   0.59510026  0.50000000  0.24136653
   0.50000000  0.50000000  0.24136653
   0.54755013  0.50000000  0.24136653
   0.50000000  0.00000000  0.74136653
   0.64265038  0.00000000  0.74136653
   0.45244987  0.00000000  0.74136653
   0.45244987  0.50000000  0.24136653
   0.40489974  0.00000000  0.74136653
   0.40489974  0.50000000  0.24136653
   0.35734962  0.00000000  0.74136653
   0.35734962  0.50000000  0.24136653
   0.30979949  0.00000000  0.74136653
   0.54755013  0.00000000  0.74136653
   0.30979949  0.50000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  26.18225386  0.00000000  0.06170734
  50.29403424  0.00000000  0.06170734
  52.30334927  2.37830226  2.18481886
  44.26608914  2.37830226  2.18481886
  42.25677411  0.00000000  0.06170734
  40.24745908  2.37830226  2.18481886
  38.23814405  0.00000000  0.06170734
  46.27540417  0.00000000  0.06170734
  36.22882902  2.37830226  2.18481886
  34.21951399  0.00000000  0.06170734
  54.31266430  0.00000000  0.06170734
  48.28471921  2.37830226  2.18481886
  28.19156890  2.37830226  2.18481886
  32.21019896  2.37830226  2.18481886
  30.20088393  0.00000000  0.06170734
  24.17293883  2.37830226  2.18481886
  32.21019896  2.37830226  3.27723975
  26.18225386  0.00000000  1.15412824
  44.26608914  2.37830226  3.27723975
  42.25677411  0.00000000  1.15412824
  28.19156890  2.37830226  3.27723975
  24.17293883  2.37830226  3.27723975
  50.29403424  0.00000000  1.15412824
  40.24745908  2.37830226  3.27723975
  38.23814405  0.00000000  1.15412824
  54.31266430  0.00000000  1.15412824
  48.28471921  2.37830226  3.27723975
  46.27540417  0.00000000  1.15412824
  34.21951399  0.00000000  1.15412824
  30.20088393  0.00000000  1.15412824
  52.30334927  2.37830226  3.27723975
  36.22882902  2.37830226  3.27723975
  50.29403424  0.00000000  3.14800763
  52.30334927  2.37830226  1.02489612
  48.28471921  2.37830226  1.02489612
  40.24745908  2.37830226  1.02489612
  44.26608914  2.37830226  1.02489612
  42.25677411  0.00000000  3.14800763
  54.31266430  0.00000000  3.14800763
  38.23814405  0.00000000  3.14800763
  36.22882902  2.37830226  1.02489612
  34.21951399  0.00000000  3.14800763
  32.21019896  2.37830226  1.02489612
  30.20088393  0.00000000  3.14800763
  28.19156890  2.37830226  1.02489612
  26.18225386  0.00000000  3.14800763
  46.27540417  0.00000000  3.14800763
  24.17293883  2.37830226  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  104877
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  104748
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  104704
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  104701
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  104655
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  104716
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  104470
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  104498
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  104601

 maximum and minimum number of plane-waves per node :     26426    25708

 maximum number of plane-waves:    104877
 maximum index in each direction: 
   IXMAX=  206   IYMAX=   15   IZMAX=   10
   IXMIN= -206   IYMIN=  -15   IZMIN=  -10


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


 total amount of memory used by VASP MPI-rank0   349148. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      65255. kBytes
   fftplans  :      55546. kBytes
   grid      :      96337. kBytes
   one-center:         36. kBytes
   wavefun   :     101974. kBytes
 
     INWAV:  cpu time      4.7187: real time      4.7574
 Broyden mixing: mesh for mixing (old mesh)
   NGX =413   NGY = 31   NGZ = 21
  (NGX  =***   NGY  =128   NGZ  = 84)
  gives a total of 268863 points

 initial charge density was supplied:
 number of electron     160.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1046 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.148
 Maximum number of real-space cells 1x 6x 7
 Maximum number of reciprocal cells16x 2x 1

    FEWALD:  cpu time      0.0040: real time      0.0040


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




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


    POTLOK:  cpu time      0.8158: real time      0.8218
    SETDIJ:  cpu time      0.0049: real time      0.0052
     EDDAV:  cpu time     34.3755: real time     34.7100
 BZINTS: Fermi energy:   -6.953981;  160.000000 electrons
         Band energy:-0.185168E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0035: real time      0.0036
    CHARGE:  cpu time      2.1204: real time      2.1399
    MIXING:  cpu time      0.0320: real time      0.0322
    --------------------------------------------
      LOOP:  cpu time     37.3523: real time     37.7127

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.3199083E+03  (-0.2162514E-05)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389308 magnetization 

 Broyden mixing:
  rms(total) = 0.78004E-03    rms(broyden)= 0.78003E-03
  rms(prec ) = 0.79376E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.62100483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69435864
  PAW double counting   =     14450.99313342   -14484.35448141
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1851.67786707
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90825136 eV

  energy without entropy =     -319.90825136  energy(sigma->0) =     -319.90825136


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




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


    POTLOK:  cpu time      0.8118: real time      0.8186
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     33.0595: real time     33.3755
 BZINTS: Fermi energy:   -6.954081;  160.000000 electrons
         Band energy:-0.185167E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      2.1331: real time      2.1510
    MIXING:  cpu time      0.0298: real time      0.0304
    --------------------------------------------
      LOOP:  cpu time     36.0424: real time     36.3837

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.1557466E-05  (-0.6546539E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389354 magnetization 

 Broyden mixing:
  rms(total) = 0.44382E-03    rms(broyden)= 0.44382E-03
  rms(prec ) = 0.45630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7861
  1.7861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.62566575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69440696
  PAW double counting   =     14451.03487366   -14484.39623780
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1851.67323677
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90824981 eV

  energy without entropy =     -319.90824981  energy(sigma->0) =     -319.90824981


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




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


    POTLOK:  cpu time      0.8004: real time      0.8061
    SETDIJ:  cpu time      0.0047: real time      0.0048
     EDDAV:  cpu time     31.2320: real time     31.5349
 BZINTS: Fermi energy:   -6.954109;  160.000000 electrons
         Band energy:-0.185167E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time     32.0404: real time     32.3491

 eigenvalue-minimisations  :  2096
 total energy-change (2. order) :-0.1897424E-06  (-0.2839032E-06)
 number of electron     160.0000000 magnetization 
 augmentation part        4.7389354 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        66.77115108
  Ewald energy   TEWEN  =    178948.24620789
  -Hartree energ DENC   =   -184807.63387224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       570.69454457
  PAW double counting   =     14451.08275391   -14484.44415560
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1851.66513053
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -319.90825000 eV

  energy without entropy =     -319.90825000  energy(sigma->0) =     -319.90825000


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




 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 -58.8450       2 -58.8565       3 -58.8460       4 -58.8580       5 -58.8586
       6 -58.8586       7 -58.8578       8 -58.8580       9 -58.8578      10 -58.8557
      11 -58.8460      12 -58.8565      13 -58.8529      14 -58.8557      15 -58.8529
      16 -58.8450      17 -42.5270      18 -42.5379      19 -42.5293      20 -42.5300
      21 -42.5243      22 -42.5379      23 -42.5279      24 -42.5300      25 -42.5292
      26 -42.5388      27 -42.5279      28 -42.5293      29 -42.5270      30 -42.5243
      31 -42.5388      32 -42.5292      33 -72.4468      34 -72.4484      35 -72.4468
      36 -72.4489      37 -72.4483      38 -72.4489      39 -72.4484      40 -72.4481
      41 -72.4481      42 -72.4460      43 -72.4460      44 -72.4433      45 -72.4433
      46 -72.4475      47 -72.4483      48 -72.4475
 
 
 
 E-fermi :  -6.9541     XC(G=0):  -2.9547     alpha+bet : -2.0126

 Fermi energy:        -6.9541085785

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.7582      2.00000
      2     -21.7417      2.00000
      3     -21.7190      2.00000
      4     -21.6918      2.00000
      5     -21.6635      2.00000
      6     -21.6377      2.00000
      7     -21.6174      2.00000
      8     -21.6061      2.00000
      9     -21.5991      2.00000
     10     -21.5879      2.00000
     11     -21.5732      2.00000
     12     -21.5559      2.00000
     13     -21.5382      2.00000
     14     -21.5226      2.00000
     15     -21.5104      2.00000
     16     -21.5045      2.00000
     17     -12.7697      2.00000
     18     -12.7638      2.00000
     19     -12.7557      2.00000
     20     -12.7434      2.00000
     21     -12.7268      2.00000
     22     -12.7157      2.00000
     23     -12.7129      2.00000
     24     -12.7096      2.00000
     25     -12.7076      2.00000
     26     -12.7048      2.00000
     27     -12.6975      2.00000
     28     -12.6892      2.00000
     29     -12.6886      2.00000
     30     -12.6798      2.00000
     31     -12.6773      2.00000
     32     -12.6746      2.00000
     33      -8.8240      2.00000
     34      -8.8230      2.00000
     35      -8.8068      2.00000
     36      -8.7866      2.00000
     37      -8.7522      2.00000
     38      -8.7218      2.00000
     39      -8.7206      2.00000
     40      -8.7135      2.00000
     41      -8.6794      2.00000
     42      -8.6785      2.00000
     43      -8.6773      2.00000
     44      -8.6534      2.00000
     45      -8.6348      2.00000
     46      -8.6188      2.00000
     47      -8.5831      2.00000
     48      -8.5642      2.00000
     49      -8.5030      2.00000
     50      -8.4588      2.00000
     51      -8.4318      2.00000
     52      -8.3945      2.00000
     53      -8.3178      2.00000
     54      -8.2622      2.00000
     55      -8.2424      2.00000
     56      -8.2299      2.00000
     57      -8.1899      2.00000
     58      -8.1870      2.00000
     59      -8.0474      2.00000
     60      -7.8233      2.00000
     61      -7.8065      2.00000
     62      -7.7890      2.00000
     63      -7.6898      2.00000
     64      -7.5625      2.00000
     65      -7.5350      2.00000
     66      -7.3641      2.00000
     67      -7.3406      2.00000
     68      -7.2070      2.00000
     69      -7.1656      2.00000
     70      -7.0831      2.00000
     71      -7.0633      2.00000
     72      -7.0061      2.00000
     73      -6.9888      2.00000
     74      -6.9883      2.00000
     75      -6.9846      2.00000
     76      -6.9828      2.00000
     77      -6.9804      2.00000
     78      -6.9781      2.00000
     79      -6.9730      2.00000
     80      -6.9719      2.00000
     81       0.0457      0.00000
     82       0.0795      0.00000
     83       0.0940      0.00000
     84       0.1655      0.00000
     85       0.2269      0.00000
     86       0.2514      0.00000
     87       0.3351      0.00000
     88       0.3528      0.00000
     89       0.3879      0.00000
     90       0.3899      0.00000
     91       0.4557      0.00000
     92       0.7471      0.00000
     93       0.8249      0.00000
     94       0.8273      0.00000
     95       0.8870      0.00000
     96       1.0257      0.00000
     97       1.0727      0.00000
     98       1.1930      0.00000
     99       1.3238      0.00000
    100       1.3961      0.00000
    101       1.4333      0.00000
    102       1.5416      0.00000
    103       1.5867      0.00000
    104       1.6679      0.00000
    105       1.6720      0.00000
    106       1.7542      0.00000
    107       1.8441      0.00000
    108       1.8717      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.7435      2.00000
      2     -21.7274      2.00000
      3     -21.7054      2.00000
      4     -21.6790      2.00000
      5     -21.6516      2.00000
      6     -21.6267      2.00000
      7     -21.6149      2.00000
      8     -21.6071      2.00000
      9     -21.6031      2.00000
     10     -21.5962      2.00000
     11     -21.5875      2.00000
     12     -21.5691      2.00000
     13     -21.5502      2.00000
     14     -21.5334      2.00000
     15     -21.5204      2.00000
     16     -21.5139      2.00000
     17     -12.7696      2.00000
     18     -12.7628      2.00000
     19     -12.7543      2.00000
     20     -12.7425      2.00000
     21     -12.7287      2.00000
     22     -12.7272      2.00000
     23     -12.7219      2.00000
     24     -12.7149      2.00000
     25     -12.7097      2.00000
     26     -12.7077      2.00000
     27     -12.7010      2.00000
     28     -12.6947      2.00000
     29     -12.6928      2.00000
     30     -12.6887      2.00000
     31     -12.6849      2.00000
     32     -12.6820      2.00000
     33      -8.8822      2.00000
     34      -8.8501      2.00000
     35      -8.8174      2.00000
     36      -8.8056      2.00000
     37      -8.7826      2.00000
     38      -8.7614      2.00000
     39      -8.7566      2.00000
     40      -8.7347      2.00000
     41      -8.7290      2.00000
     42      -8.7236      2.00000
     43      -8.7206      2.00000
     44      -8.6910      2.00000
     45      -8.6711      2.00000
     46      -8.6427      2.00000
     47      -8.6135      2.00000
     48      -8.5936      2.00000
     49      -8.4000      2.00000
     50      -8.2859      2.00000
     51      -8.2543      2.00000
     52      -8.2336      2.00000
     53      -8.2055      2.00000
     54      -8.1625      2.00000
     55      -8.1437      2.00000
     56      -8.0984      2.00000
     57      -8.0572      2.00000
     58      -8.0208      2.00000
     59      -8.0089      2.00000
     60      -7.8297      2.00000
     61      -7.7874      2.00000
     62      -7.7834      2.00000
     63      -7.7148      2.00000
     64      -7.5600      2.00000
     65      -7.5452      2.00000
     66      -7.3811      2.00000
     67      -7.3326      2.00000
     68      -7.2167      2.00000
     69      -7.1837      2.00000
     70      -7.1320      2.00000
     71      -7.1243      2.00000
     72      -7.1059      2.00000
     73      -7.0873      2.00000
     74      -7.0853      2.00000
     75      -7.0714      2.00000
     76      -7.0580      2.00000
     77      -7.0453      2.00000
     78      -7.0388      2.00000
     79      -7.0194      2.00000
     80      -7.0068      2.00000
     81       0.1264      0.00000
     82       0.1992      0.00000
     83       0.2450      0.00000
     84       0.2696      0.00000
     85       0.3124      0.00000
     86       0.3929      0.00000
     87       0.4079      0.00000
     88       0.4700      0.00000
     89       0.4718      0.00000
     90       0.4914      0.00000
     91       0.5130      0.00000
     92       0.7642      0.00000
     93       0.7723      0.00000
     94       0.8358      0.00000
     95       0.9111      0.00000
     96       1.0422      0.00000
     97       1.0830      0.00000
     98       1.2313      0.00000
     99       1.3836      0.00000
    100       1.4007      0.00000
    101       1.5055      0.00000
    102       1.6092      0.00000
    103       1.6136      0.00000
    104       1.7015      0.00000
    105       1.7241      0.00000
    106       1.7286      0.00000
    107       1.7466      0.00000
    108       1.7777      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.7046      2.00000
      2     -21.6897      2.00000
      3     -21.6695      2.00000
      4     -21.6555      2.00000
      5     -21.6453      2.00000
      6     -21.6423      2.00000
      7     -21.6245      2.00000
      8     -21.6204      2.00000
      9     -21.6034      2.00000
     10     -21.5978      2.00000
     11     -21.5816      2.00000
     12     -21.5800      2.00000
     13     -21.5705      2.00000
     14     -21.5621      2.00000
     15     -21.5469      2.00000
     16     -21.5390      2.00000
     17     -12.7650      2.00000
     18     -12.7568      2.00000
     19     -12.7499      2.00000
     20     -12.7473      2.00000
     21     -12.7415      2.00000
     22     -12.7365      2.00000
     23     -12.7319      2.00000
     24     -12.7244      2.00000
     25     -12.7216      2.00000
     26     -12.7123      2.00000
     27     -12.7115      2.00000
     28     -12.7051      2.00000
     29     -12.6997      2.00000
     30     -12.6992      2.00000
     31     -12.6965      2.00000
     32     -12.6914      2.00000
     33      -8.8906      2.00000
     34      -8.8553      2.00000
     35      -8.8343      2.00000
     36      -8.8150      2.00000
     37      -8.8076      2.00000
     38      -8.7962      2.00000
     39      -8.7871      2.00000
     40      -8.7710      2.00000
     41      -8.7638      2.00000
     42      -8.7536      2.00000
     43      -8.7412      2.00000
     44      -8.7381      2.00000
     45      -8.7275      2.00000
     46      -8.7083      2.00000
     47      -8.6825      2.00000
     48      -8.6644      2.00000
     49      -8.3018      2.00000
     50      -8.1787      2.00000
     51      -8.1484      2.00000
     52      -8.0420      2.00000
     53      -7.9455      2.00000
     54      -7.8947      2.00000
     55      -7.8667      2.00000
     56      -7.8578      2.00000
     57      -7.8237      2.00000
     58      -7.7705      2.00000
     59      -7.7210      2.00000
     60      -7.7133      2.00000
     61      -7.6743      2.00000
     62      -7.6434      2.00000
     63      -7.5931      2.00000
     64      -7.5688      2.00000
     65      -7.5197      2.00000
     66      -7.4761      2.00000
     67      -7.4391      2.00000
     68      -7.4262      2.00000
     69      -7.4149      2.00000
     70      -7.3844      2.00000
     71      -7.3459      2.00000
     72      -7.3102      2.00000
     73      -7.2817      2.00000
     74      -7.2725      2.00000
     75      -7.2630      2.00000
     76      -7.2442      2.00000
     77      -7.1187      2.00000
     78      -7.1006      2.00000
     79      -7.0196      2.00000
     80      -7.0111      2.00000
     81       0.2513      0.00000
     82       0.3820      0.00000
     83       0.3948      0.00000
     84       0.5044      0.00000
     85       0.5811      0.00000
     86       0.6085      0.00000
     87       0.6420      0.00000
     88       0.6520      0.00000
     89       0.7033      0.00000
     90       0.7804      0.00000
     91       0.8229      0.00000
     92       0.8424      0.00000
     93       0.8731      0.00000
     94       0.9630      0.00000
     95       1.0440      0.00000
     96       1.0456      0.00000
     97       1.1132      0.00000
     98       1.1556      0.00000
     99       1.2358      0.00000
    100       1.2653      0.00000
    101       1.2996      0.00000
    102       1.3087      0.00000
    103       1.3409      0.00000
    104       1.3880      0.00000
    105       1.4321      0.00000
    106       1.4581      0.00000
    107       1.4914      0.00000
    108       1.5238      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.7170      2.00000
      2     -21.7025      2.00000
      3     -21.6828      2.00000
      4     -21.6594      2.00000
      5     -21.6352      2.00000
      6     -21.6134      2.00000
      7     -21.5963      2.00000
      8     -21.5872      2.00000
      9     -21.5817      2.00000
     10     -21.5726      2.00000
     11     -21.5611      2.00000
     12     -21.5477      2.00000
     13     -21.5341      2.00000
     14     -21.5223      2.00000
     15     -21.5134      2.00000
     16     -21.5095      2.00000
     17     -13.0126      2.00000
     18     -13.0083      2.00000
     19     -13.0023      2.00000
     20     -12.9930      2.00000
     21     -12.9928      2.00000
     22     -12.9892      2.00000
     23     -12.9843      2.00000
     24     -12.9792      2.00000
     25     -12.9769      2.00000
     26     -12.9664      2.00000
     27     -12.9629      2.00000
     28     -12.9542      2.00000
     29     -12.9468      2.00000
     30     -12.9424      2.00000
     31     -12.9364      2.00000
     32     -12.9352      2.00000
     33      -8.3723      2.00000
     34      -8.3719      2.00000
     35      -8.3705      2.00000
     36      -8.3615      2.00000
     37      -8.3525      2.00000
     38      -8.3454      2.00000
     39      -8.3397      2.00000
     40      -8.3303      2.00000
     41      -8.3190      2.00000
     42      -8.3140      2.00000
     43      -8.2922      2.00000
     44      -8.2670      2.00000
     45      -8.2519      2.00000
     46      -8.2460      2.00000
     47      -8.2255      2.00000
     48      -8.2173      2.00000
     49      -8.2171      2.00000
     50      -8.1828      2.00000
     51      -8.1758      2.00000
     52      -8.1675      2.00000
     53      -8.1501      2.00000
     54      -8.0984      2.00000
     55      -8.0887      2.00000
     56      -8.0514      2.00000
     57      -8.0483      2.00000
     58      -8.0443      2.00000
     59      -7.8879      2.00000
     60      -7.7235      2.00000
     61      -7.6946      2.00000
     62      -7.6940      2.00000
     63      -7.6108      2.00000
     64      -7.4979      2.00000
     65      -7.4865      2.00000
     66      -7.3565      2.00000
     67      -7.3218      2.00000
     68      -7.2447      2.00000
     69      -7.1851      2.00000
     70      -7.1631      2.00000
     71      -7.1166      2.00000
     72      -7.1020      2.00000
     73      -7.1000      2.00000
     74      -7.0943      2.00000
     75      -7.0880      2.00000
     76      -7.0812      2.00000
     77      -7.0749      2.00000
     78      -7.0698      2.00000
     79      -7.0652      2.00000
     80      -7.0634      2.00000
     81      -0.0866      0.00000
     82      -0.0727      0.00000
     83      -0.0392      0.00000
     84       0.0193      0.00000
     85       0.0319      0.00000
     86       0.1185      0.00000
     87       0.1738      0.00000
     88       0.2009      0.00000
     89       0.2290      0.00000
     90       0.2379      0.00000
     91       0.2427      0.00000
     92       0.3912      0.00000
     93       0.5566      0.00000
     94       0.5824      0.00000
     95       0.6354      0.00000
     96       0.6607      0.00000
     97       0.6618      0.00000
     98       0.7740      0.00000
     99       0.9576      0.00000
    100       0.9688      0.00000
    101       1.1622      0.00000
    102       1.2407      0.00000
    103       1.3054      0.00000
    104       1.3613      0.00000
    105       1.3689      0.00000
    106       1.3811      0.00000
    107       1.4009      0.00000
    108       1.4302      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.7045      2.00000
      2     -21.6904      2.00000
      3     -21.6714      2.00000
      4     -21.6488      2.00000
      5     -21.6254      2.00000
      6     -21.6045      2.00000
      7     -21.5952      2.00000
      8     -21.5881      2.00000
      9     -21.5854      2.00000
     10     -21.5794      2.00000
     11     -21.5730      2.00000
     12     -21.5584      2.00000
     13     -21.5436      2.00000
     14     -21.5307      2.00000
     15     -21.5209      2.00000
     16     -21.5164      2.00000
     17     -13.0177      2.00000
     18     -13.0106      2.00000
     19     -13.0031      2.00000
     20     -13.0029      2.00000
     21     -12.9954      2.00000
     22     -12.9935      2.00000
     23     -12.9873      2.00000
     24     -12.9813      2.00000
     25     -12.9789      2.00000
     26     -12.9701      2.00000
     27     -12.9669      2.00000
     28     -12.9604      2.00000
     29     -12.9526      2.00000
     30     -12.9510      2.00000
     31     -12.9453      2.00000
     32     -12.9434      2.00000
     33      -8.4528      2.00000
     34      -8.4232      2.00000
     35      -8.3912      2.00000
     36      -8.3750      2.00000
     37      -8.3749      2.00000
     38      -8.3637      2.00000
     39      -8.3619      2.00000
     40      -8.3562      2.00000
     41      -8.3439      2.00000
     42      -8.3391      2.00000
     43      -8.3366      2.00000
     44      -8.3096      2.00000
     45      -8.2703      2.00000
     46      -8.2418      2.00000
     47      -8.2155      2.00000
     48      -8.1989      2.00000
     49      -8.1671      2.00000
     50      -8.0782      2.00000
     51      -8.0595      2.00000
     52      -8.0441      2.00000
     53      -8.0367      2.00000
     54      -8.0225      2.00000
     55      -7.9976      2.00000
     56      -7.9573      2.00000
     57      -7.9070      2.00000
     58      -7.8724      2.00000
     59      -7.8625      2.00000
     60      -7.7285      2.00000
     61      -7.6928      2.00000
     62      -7.6786      2.00000
     63      -7.6328      2.00000
     64      -7.5069      2.00000
     65      -7.4859      2.00000
     66      -7.3687      2.00000
     67      -7.3171      2.00000
     68      -7.2494      2.00000
     69      -7.1995      2.00000
     70      -7.1863      2.00000
     71      -7.1735      2.00000
     72      -7.1617      2.00000
     73      -7.1582      2.00000
     74      -7.1554      2.00000
     75      -7.1372      2.00000
     76      -7.1238      2.00000
     77      -7.1137      2.00000
     78      -7.1110      2.00000
     79      -7.1086      2.00000
     80      -7.0932      2.00000
     81      -0.0354      0.00000
     82      -0.0104      0.00000
     83       0.0324      0.00000
     84       0.0499      0.00000
     85       0.0952      0.00000
     86       0.1687      0.00000
     87       0.1924      0.00000
     88       0.2158      0.00000
     89       0.2230      0.00000
     90       0.2552      0.00000
     91       0.3081      0.00000
     92       0.3920      0.00000
     93       0.4473      0.00000
     94       0.5413      0.00000
     95       0.6372      0.00000
     96       0.6418      0.00000
     97       0.7306      0.00000
     98       0.8167      0.00000
     99       0.9002      0.00000
    100       0.9860      0.00000
    101       1.1282      0.00000
    102       1.1718      0.00000
    103       1.1926      0.00000
    104       1.2071      0.00000
    105       1.2298      0.00000
    106       1.2425      0.00000
    107       1.2729      0.00000
    108       1.2992      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.6713      2.00000
      2     -21.6585      2.00000
      3     -21.6413      2.00000
      4     -21.6297      2.00000
      5     -21.6209      2.00000
      6     -21.6184      2.00000
      7     -21.6038      2.00000
      8     -21.6001      2.00000
      9     -21.5864      2.00000
     10     -21.5814      2.00000
     11     -21.5688      2.00000
     12     -21.5669      2.00000
     13     -21.5594      2.00000
     14     -21.5531      2.00000
     15     -21.5411      2.00000
     16     -21.5353      2.00000
     17     -13.0231      2.00000
     18     -13.0179      2.00000
     19     -13.0135      2.00000
     20     -13.0080      2.00000
     21     -13.0028      2.00000
     22     -12.9967      2.00000
     23     -12.9917      2.00000
     24     -12.9850      2.00000
     25     -12.9818      2.00000
     26     -12.9751      2.00000
     27     -12.9725      2.00000
     28     -12.9684      2.00000
     29     -12.9651      2.00000
     30     -12.9634      2.00000
     31     -12.9628      2.00000
     32     -12.9576      2.00000
     33      -8.4658      2.00000
     34      -8.4318      2.00000
     35      -8.4218      2.00000
     36      -8.3894      2.00000
     37      -8.3859      2.00000
     38      -8.3837      2.00000
     39      -8.3674      2.00000
     40      -8.3656      2.00000
     41      -8.3527      2.00000
     42      -8.3429      2.00000
     43      -8.3349      2.00000
     44      -8.3340      2.00000
     45      -8.3318      2.00000
     46      -8.2949      2.00000
     47      -8.2843      2.00000
     48      -8.2663      2.00000
     49      -8.1398      2.00000
     50      -8.0406      2.00000
     51      -7.9952      2.00000
     52      -7.9124      2.00000
     53      -7.8197      2.00000
     54      -7.7660      2.00000
     55      -7.7545      2.00000
     56      -7.7434      2.00000
     57      -7.7073      2.00000
     58      -7.6666      2.00000
     59      -7.6319      2.00000
     60      -7.6213      2.00000
     61      -7.5831      2.00000
     62      -7.5715      2.00000
     63      -7.5293      2.00000
     64      -7.5056      2.00000
     65      -7.4676      2.00000
     66      -7.4322      2.00000
     67      -7.4064      2.00000
     68      -7.4016      2.00000
     69      -7.3937      2.00000
     70      -7.3626      2.00000
     71      -7.3333      2.00000
     72      -7.3027      2.00000
     73      -7.2829      2.00000
     74      -7.2769      2.00000
     75      -7.2657      2.00000
     76      -7.2640      2.00000
     77      -7.1657      2.00000
     78      -7.1616      2.00000
     79      -7.1012      2.00000
     80      -7.0956      2.00000
     81       0.0688      0.00000
     82       0.1304      0.00000
     83       0.1883      0.00000
     84       0.1997      0.00000
     85       0.2121      0.00000
     86       0.2280      0.00000
     87       0.2299      0.00000
     88       0.2693      0.00000
     89       0.3302      0.00000
     90       0.3649      0.00000
     91       0.3919      0.00000
     92       0.4769      0.00000
     93       0.4863      0.00000
     94       0.5172      0.00000
     95       0.5716      0.00000
     96       0.6556      0.00000
     97       0.6728      0.00000
     98       0.7600      0.00000
     99       0.7879      0.00000
    100       0.8167      0.00000
    101       0.8297      0.00000
    102       0.8504      0.00000
    103       0.8918      0.00000
    104       0.9029      0.00000
    105       0.9523      0.00000
    106       1.0331      0.00000
    107       1.0392      0.00000
    108       1.1334      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.6245      2.00000
      2     -21.6155      2.00000
      3     -21.6043      2.00000
      4     -21.5912      2.00000
      5     -21.5781      2.00000
      6     -21.5668      2.00000
      7     -21.5582      2.00000
      8     -21.5546      2.00000
      9     -21.5546      2.00000
     10     -21.5519      2.00000
     11     -21.5496      2.00000
     12     -21.5474      2.00000
     13     -21.5463      2.00000
     14     -21.5439      2.00000
     15     -21.5354      2.00000
     16     -21.5344      2.00000
     17     -13.3560      2.00000
     18     -13.3537      2.00000
     19     -13.3521      2.00000
     20     -13.3504      2.00000
     21     -13.3466      2.00000
     22     -13.3456      2.00000
     23     -13.3379      2.00000
     24     -13.3377      2.00000
     25     -13.3259      2.00000
     26     -13.3255      2.00000
     27     -13.3114      2.00000
     28     -13.3108      2.00000
     29     -13.2970      2.00000
     30     -13.2966      2.00000
     31     -13.2879      2.00000
     32     -13.2877      2.00000
     33      -7.9552      2.00000
     34      -7.9471      2.00000
     35      -7.9220      2.00000
     36      -7.8939      2.00000
     37      -7.8753      2.00000
     38      -7.8249      2.00000
     39      -7.8248      2.00000
     40      -7.7908      2.00000
     41      -7.7778      2.00000
     42      -7.7646      2.00000
     43      -7.7611      2.00000
     44      -7.7541      2.00000
     45      -7.6895      2.00000
     46      -7.6700      2.00000
     47      -7.6685      2.00000
     48      -7.6363      2.00000
     49      -7.6341      2.00000
     50      -7.6325      2.00000
     51      -7.6082      2.00000
     52      -7.6058      2.00000
     53      -7.5849      2.00000
     54      -7.5800      2.00000
     55      -7.5543      2.00000
     56      -7.5464      2.00000
     57      -7.5387      2.00000
     58      -7.5238      2.00000
     59      -7.4838      2.00000
     60      -7.4771      2.00000
     61      -7.4625      2.00000
     62      -7.4478      2.00000
     63      -7.4365      2.00000
     64      -7.4283      2.00000
     65      -7.4238      2.00000
     66      -7.4184      2.00000
     67      -7.4032      2.00000
     68      -7.3807      2.00000
     69      -7.3762      2.00000
     70      -7.3706      2.00000
     71      -7.3689      2.00000
     72      -7.3474      2.00000
     73      -7.3457      2.00000
     74      -7.3439      2.00000
     75      -7.3422      2.00000
     76      -7.3402      2.00000
     77      -7.3279      2.00000
     78      -7.2893      2.00000
     79      -7.2535      2.00000
     80      -7.2331      2.00000
     81      -0.1407      0.00000
     82      -0.1388      0.00000
     83      -0.1242      0.00000
     84      -0.1156      0.00000
     85      -0.0841      0.00000
     86      -0.0418      0.00000
     87      -0.0218      0.00000
     88       0.0561      0.00000
     89       0.0716      0.00000
     90       0.0934      0.00000
     91       0.0983      0.00000
     92       0.1354      0.00000
     93       0.1535      0.00000
     94       0.1775      0.00000
     95       0.2158      0.00000
     96       0.2347      0.00000
     97       0.2911      0.00000
     98       0.2980      0.00000
     99       0.3614      0.00000
    100       0.4146      0.00000
    101       0.4644      0.00000
    102       0.5044      0.00000
    103       0.5107      0.00000
    104       0.5198      0.00000
    105       0.5240      0.00000
    106       0.5288      0.00000
    107       0.5646      0.00000
    108       0.6177      0.00000

 k-point     8 :       0.0000    0.2000    0.4000
  band No.  band energies     occupation 
      1     -21.6181      2.00000
      2     -21.6096      2.00000
      3     -21.5990      2.00000
      4     -21.5867      2.00000
      5     -21.5744      2.00000
      6     -21.5639      2.00000
      7     -21.5627      2.00000
      8     -21.5589      2.00000
      9     -21.5558      2.00000
     10     -21.5550      2.00000
     11     -21.5526      2.00000
     12     -21.5510      2.00000
     13     -21.5472      2.00000
     14     -21.5445      2.00000
     15     -21.5378      2.00000
     16     -21.5363      2.00000
     17     -13.3660      2.00000
     18     -13.3644      2.00000
     19     -13.3576      2.00000
     20     -13.3561      2.00000
     21     -13.3487      2.00000
     22     -13.3476      2.00000
     23     -13.3394      2.00000
     24     -13.3390      2.00000
     25     -13.3290      2.00000
     26     -13.3288      2.00000
     27     -13.3169      2.00000
     28     -13.3166      2.00000
     29     -13.3046      2.00000
     30     -13.3046      2.00000
     31     -13.2971      2.00000
     32     -13.2968      2.00000
     33      -7.9208      2.00000
     34      -7.9121      2.00000
     35      -7.8876      2.00000
     36      -7.8787      2.00000
     37      -7.8599      2.00000
     38      -7.8488      2.00000
     39      -7.8320      2.00000
     40      -7.8262      2.00000
     41      -7.8020      2.00000
     42      -7.7728      2.00000
     43      -7.7625      2.00000
     44      -7.7208      2.00000
     45      -7.7193      2.00000
     46      -7.6784      2.00000
     47      -7.6711      2.00000
     48      -7.6440      2.00000
     49      -7.6282      2.00000
     50      -7.6064      2.00000
     51      -7.6013      2.00000
     52      -7.5899      2.00000
     53      -7.5689      2.00000
     54      -7.5675      2.00000
     55      -7.5475      2.00000
     56      -7.5384      2.00000
     57      -7.5114      2.00000
     58      -7.5069      2.00000
     59      -7.4898      2.00000
     60      -7.4598      2.00000
     61      -7.4546      2.00000
     62      -7.4427      2.00000
     63      -7.4375      2.00000
     64      -7.4088      2.00000
     65      -7.3970      2.00000
     66      -7.3967      2.00000
     67      -7.3928      2.00000
     68      -7.3768      2.00000
     69      -7.3747      2.00000
     70      -7.3644      2.00000
     71      -7.3495      2.00000
     72      -7.3468      2.00000
     73      -7.3370      2.00000
     74      -7.3177      2.00000
     75      -7.3093      2.00000
     76      -7.2992      2.00000
     77      -7.2917      2.00000
     78      -7.2752      2.00000
     79      -7.2624      2.00000
     80      -7.2464      2.00000
     81      -0.2426      0.00000
     82      -0.2420      0.00000
     83      -0.1948      0.00000
     84      -0.1690      0.00000
     85      -0.1225      0.00000
     86      -0.0783      0.00000
     87      -0.0538      0.00000
     88      -0.0325      0.00000
     89      -0.0240      0.00000
     90       0.0119      0.00000
     91       0.0412      0.00000
     92       0.0852      0.00000
     93       0.1294      0.00000
     94       0.1787      0.00000
     95       0.1877      0.00000
     96       0.1954      0.00000
     97       0.2457      0.00000
     98       0.3280      0.00000
     99       0.3544      0.00000
    100       0.3793      0.00000
    101       0.3871      0.00000
    102       0.4109      0.00000
    103       0.4318      0.00000
    104       0.4326      0.00000
    105       0.4639      0.00000
    106       0.4695      0.00000
    107       0.5222      0.00000
    108       0.5300      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.6014      2.00000
      2     -21.5941      2.00000
      3     -21.5853      2.00000
      4     -21.5806      2.00000
      5     -21.5752      2.00000
      6     -21.5750      2.00000
      7     -21.5686      2.00000
      8     -21.5651      2.00000
      9     -21.5614      2.00000
     10     -21.5566      2.00000
     11     -21.5543      2.00000
     12     -21.5500      2.00000
     13     -21.5487      2.00000
     14     -21.5475      2.00000
     15     -21.5433      2.00000
     16     -21.5413      2.00000
     17     -13.3783      2.00000
     18     -13.3776      2.00000
     19     -13.3672      2.00000
     20     -13.3666      2.00000
     21     -13.3544      2.00000
     22     -13.3539      2.00000
     23     -13.3416      2.00000
     24     -13.3413      2.00000
     25     -13.3313      2.00000
     26     -13.3312      2.00000
     27     -13.3244      2.00000
     28     -13.3243      2.00000
     29     -13.3185      2.00000
     30     -13.3183      2.00000
     31     -13.3150      2.00000
     32     -13.3144      2.00000
     33      -7.8586      2.00000
     34      -7.8547      2.00000
     35      -7.8486      2.00000
     36      -7.8451      2.00000
     37      -7.8342      2.00000
     38      -7.8334      2.00000
     39      -7.8265      2.00000
     40      -7.8093      2.00000
     41      -7.8084      2.00000
     42      -7.8038      2.00000
     43      -7.7872      2.00000
     44      -7.7765      2.00000
     45      -7.7415      2.00000
     46      -7.7235      2.00000
     47      -7.7095      2.00000
     48      -7.6794      2.00000
     49      -7.6774      2.00000
     50      -7.6611      2.00000
     51      -7.6072      2.00000
     52      -7.6027      2.00000
     53      -7.5341      2.00000
     54      -7.5287      2.00000
     55      -7.4867      2.00000
     56      -7.4538      2.00000
     57      -7.4415      2.00000
     58      -7.4357      2.00000
     59      -7.4163      2.00000
     60      -7.4047      2.00000
     61      -7.4040      2.00000
     62      -7.3974      2.00000
     63      -7.3876      2.00000
     64      -7.3792      2.00000
     65      -7.3764      2.00000
     66      -7.3740      2.00000
     67      -7.3653      2.00000
     68      -7.3570      2.00000
     69      -7.3499      2.00000
     70      -7.3443      2.00000
     71      -7.3396      2.00000
     72      -7.3305      2.00000
     73      -7.3207      2.00000
     74      -7.3150      2.00000
     75      -7.3036      2.00000
     76      -7.3010      2.00000
     77      -7.2824      2.00000
     78      -7.2800      2.00000
     79      -7.2697      2.00000
     80      -7.2607      2.00000
     81      -0.3900      0.00000
     82      -0.3658      0.00000
     83      -0.3063      0.00000
     84      -0.2678      0.00000
     85      -0.1925      0.00000
     86      -0.1592      0.00000
     87      -0.1306      0.00000
     88      -0.1039      0.00000
     89      -0.0987      0.00000
     90      -0.0598      0.00000
     91      -0.0289      0.00000
     92      -0.0190      0.00000
     93       0.0153      0.00000
     94       0.0477      0.00000
     95       0.0870      0.00000
     96       0.1518      0.00000
     97       0.1620      0.00000
     98       0.1758      0.00000
     99       0.1893      0.00000
    100       0.2229      0.00000
    101       0.2295      0.00000
    102       0.2700      0.00000
    103       0.3155      0.00000
    104       0.3326      0.00000
    105       0.4218      0.00000
    106       0.4273      0.00000
    107       0.5025      0.00000
    108       0.5316      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
 10.264  13.651  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.651  18.154  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.371   0.000   0.000   8.550  -0.000  -0.000
 -0.005  -0.006   0.000  -4.401   0.000  -0.000   8.595  -0.000
 -0.000  -0.000   0.000   0.000  -4.371  -0.000  -0.000   8.549
  0.000   0.000   8.550  -0.000  -0.000 -18.861   0.000   0.000
  0.019   0.025  -0.000   8.595  -0.000   0.000 -18.926   0.000
  0.000   0.000  -0.000  -0.000   8.549   0.000   0.000 -18.861
 total augmentation occupancy for first ion, spin component:           1
  8.571  -3.830  -0.001  -1.188  -0.001  -0.000  -0.224  -0.000
 -3.830   1.836   0.001   0.764   0.001   0.000   0.136  -0.000
 -0.001   0.001   1.176  -0.000   0.001   0.073  -0.000   0.000
 -1.188   0.764  -0.000   2.363  -0.000  -0.000   0.247  -0.000
 -0.001   0.001   0.001  -0.000   1.178   0.000  -0.000   0.073
 -0.000   0.000   0.073  -0.000   0.000   0.004  -0.000   0.000
 -0.224   0.136  -0.000   0.247  -0.000  -0.000   0.030  -0.000
 -0.000  -0.000   0.000  -0.000   0.073   0.000  -0.000   0.004


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


    CHARGE:  cpu time      2.1142: real time      2.1319
    FORLOC:  cpu time      0.2113: real time      0.2125
    FORNL :  cpu time      6.0583: real time      6.1143
    STRESS:  cpu time     26.5820: real time     26.8277
    FORCOR:  cpu time      0.9334: real time      0.9397
    FORHAR:  cpu time      0.4059: real time      0.4089
    MIXING:  cpu time      0.0309: real time      0.0310
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         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)   -3.09267

 E6    (eV) :    -2.3076
 E8    (eV) :    -0.7851
 % E8        : 25.38
    FORVDW:  cpu time      0.1982: real time      0.2000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    66.77115    66.77115    66.77115
  Ewald  -33412.77953 27739.35487184621.64855************    -0.00000    -0.00000
  Hartree-30017.13103 30906.16154183919.03051************     0.00000    -0.00000
  E(xc)    -626.94635  -626.59006  -603.06988    -0.09021    -0.00000     0.00000
  Local   61406.40324-60668.86814************359655.83650    -0.00000     0.00000
  n-local  -222.97845  -223.04841  -308.71332     0.05368     0.29616    -0.25378
  augment     9.55222     9.58586     8.54035    -0.01027    -0.00000     0.00001
  Kinetic  2800.94633  2800.51283  2311.89681    -0.19775    -1.61083     1.40114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.74802    -3.74337    -3.45342     0.19860    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total       0.08956     0.13628     0.06955    -0.00722     0.00000     0.00000
  in kB       0.08406     0.12792     0.06528    -0.00677     0.00000     0.00000
  external pressure =        0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     1706.97
      direct lattice vectors                 reciprocal lattice vectors
    84.513548225  0.000000000  0.000000000     0.011832422  0.009996654  0.000000000
    -4.018630062  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    84.513548225  6.226931364  4.246223031     0.015489974  0.210234001  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.906E+03 0.766E+03 -.135E+03   -.906E+03 -.766E+03 0.141E+03   -.224E-01 -.231E-01 -.680E+01   0.308E-02 0.135E-02 0.439E-05
   -.648E+03 -.547E+03 -.133E+03   0.648E+03 0.547E+03 0.140E+03   0.450E-03 0.223E-03 -.686E+01   0.305E-02 0.261E-02 -.382E-04
   -.906E+03 -.766E+03 -.135E+03   0.906E+03 0.766E+03 0.141E+03   0.224E-01 0.231E-01 -.680E+01   0.500E-02 0.305E-02 -.406E-05
   -.389E+03 -.328E+03 -.133E+03   0.389E+03 0.328E+03 0.140E+03   0.111E-03 -.587E-04 -.686E+01   0.255E-02 0.229E-02 0.361E-04
   -.130E+03 -.109E+03 -.133E+03   0.130E+03 0.109E+03 0.140E+03   0.266E-04 -.304E-04 -.686E+01   0.359E-03 0.482E-03 0.123E-03
   -.130E+03 -.109E+03 -.133E+03   0.130E+03 0.109E+03 0.140E+03   0.266E-04 -.304E-04 -.686E+01   0.359E-03 0.482E-03 0.123E-03
   0.130E+03 0.109E+03 -.133E+03   -.130E+03 -.109E+03 0.140E+03   -.266E-04 0.304E-04 -.686E+01   -.233E-02 -.178E-02 0.122E-03
   -.389E+03 -.328E+03 -.133E+03   0.389E+03 0.328E+03 0.140E+03   0.111E-03 -.587E-04 -.686E+01   0.255E-02 0.229E-02 0.361E-04
   0.130E+03 0.109E+03 -.133E+03   -.130E+03 -.109E+03 0.140E+03   -.266E-04 0.304E-04 -.686E+01   -.233E-02 -.178E-02 0.122E-03
   0.389E+03 0.328E+03 -.133E+03   -.389E+03 -.328E+03 0.140E+03   -.111E-03 0.587E-04 -.686E+01   -.446E-02 -.353E-02 0.344E-04
   -.906E+03 -.766E+03 -.135E+03   0.906E+03 0.766E+03 0.141E+03   0.224E-01 0.231E-01 -.680E+01   0.500E-02 0.305E-02 -.406E-05
   -.648E+03 -.547E+03 -.133E+03   0.648E+03 0.547E+03 0.140E+03   0.450E-03 0.223E-03 -.686E+01   0.305E-02 0.261E-02 -.382E-04
   0.648E+03 0.547E+03 -.133E+03   -.648E+03 -.547E+03 0.140E+03   -.450E-03 -.223E-03 -.686E+01   -.396E-02 -.306E-02 -.233E-04
   0.389E+03 0.328E+03 -.133E+03   -.389E+03 -.328E+03 0.140E+03   -.111E-03 0.587E-04 -.686E+01   -.446E-02 -.353E-02 0.344E-04
   0.648E+03 0.547E+03 -.133E+03   -.648E+03 -.547E+03 0.140E+03   -.450E-03 -.223E-03 -.686E+01   -.396E-02 -.306E-02 -.233E-04
   0.906E+03 0.766E+03 -.135E+03   -.906E+03 -.766E+03 0.141E+03   -.224E-01 -.231E-01 -.680E+01   0.308E-02 0.135E-02 0.439E-05
   0.972E+02 0.821E+02 -.325E+02   -.972E+02 -.821E+02 0.385E+02   0.673E-04 0.466E-04 -.603E+01   -.107E-02 -.884E-03 0.688E-04
   0.227E+03 0.192E+03 -.327E+02   -.227E+03 -.192E+03 0.388E+02   -.606E-02 -.938E-02 -.603E+01   0.555E-03 0.357E-03 -.126E-03
   -.972E+02 -.821E+02 -.325E+02   0.972E+02 0.821E+02 0.385E+02   -.673E-04 -.466E-04 -.603E+01   0.654E-03 0.574E-03 0.698E-04
   -.324E+02 -.274E+02 -.325E+02   0.324E+02 0.274E+02 0.385E+02   -.266E-04 -.184E-04 -.603E+01   0.119E-03 0.121E-03 -.247E-04
   0.162E+03 0.137E+03 -.325E+02   -.162E+03 -.137E+03 0.385E+02   0.397E-04 -.685E-06 -.603E+01   -.939E-03 -.788E-03 0.568E-05
   0.227E+03 0.192E+03 -.327E+02   -.227E+03 -.192E+03 0.388E+02   -.606E-02 -.938E-02 -.603E+01   0.555E-03 0.357E-03 -.126E-03
   -.162E+03 -.137E+03 -.325E+02   0.162E+03 0.137E+03 0.385E+02   -.397E-04 0.685E-06 -.603E+01   0.781E-03 0.663E-03 0.152E-04
   -.324E+02 -.274E+02 -.325E+02   0.324E+02 0.274E+02 0.385E+02   -.266E-04 -.184E-04 -.603E+01   0.119E-03 0.121E-03 -.247E-04
   0.324E+02 0.274E+02 -.325E+02   -.324E+02 -.274E+02 0.385E+02   0.266E-04 0.184E-04 -.603E+01   -.551E-03 -.445E-03 -.247E-04
   -.227E+03 -.192E+03 -.327E+02   0.227E+03 0.192E+03 0.388E+02   0.606E-02 0.938E-02 -.603E+01   0.103E-02 0.759E-03 -.127E-03
   -.162E+03 -.137E+03 -.325E+02   0.162E+03 0.137E+03 0.385E+02   -.397E-04 0.685E-06 -.603E+01   0.781E-03 0.663E-03 0.152E-04
   -.972E+02 -.821E+02 -.325E+02   0.972E+02 0.821E+02 0.385E+02   -.673E-04 -.466E-04 -.603E+01   0.654E-03 0.574E-03 0.698E-04
   0.972E+02 0.821E+02 -.325E+02   -.972E+02 -.821E+02 0.385E+02   0.673E-04 0.466E-04 -.603E+01   -.107E-02 -.884E-03 0.688E-04
   0.162E+03 0.137E+03 -.325E+02   -.162E+03 -.137E+03 0.385E+02   0.397E-04 -.685E-06 -.603E+01   -.939E-03 -.788E-03 0.568E-05
   -.227E+03 -.192E+03 -.327E+02   0.227E+03 0.192E+03 0.388E+02   0.606E-02 0.938E-02 -.603E+01   0.103E-02 0.759E-03 -.127E-03
   0.324E+02 0.274E+02 -.325E+02   -.324E+02 -.274E+02 0.385E+02   0.266E-04 0.184E-04 -.603E+01   -.551E-03 -.445E-03 -.247E-04
   -.810E+03 -.684E+03 0.141E+03   0.810E+03 0.684E+03 -.179E+03   -.469E-03 -.865E-03 0.372E+02   0.337E-02 0.323E-02 -.113E-03
   -.113E+04 -.958E+03 0.143E+03   0.113E+04 0.958E+03 -.180E+03   -.119E-01 -.529E-01 0.373E+02   0.762E-02 0.391E-02 0.632E-03
   -.810E+03 -.684E+03 0.141E+03   0.810E+03 0.684E+03 -.179E+03   -.469E-03 -.865E-03 0.372E+02   0.337E-02 0.323E-02 -.113E-03
   -.162E+03 -.137E+03 0.141E+03   0.162E+03 0.137E+03 -.179E+03   -.186E-03 -.268E-03 0.372E+02   0.214E-03 0.582E-03 0.119E-03
   -.486E+03 -.410E+03 0.141E+03   0.486E+03 0.410E+03 -.179E+03   -.378E-03 -.670E-03 0.372E+02   0.287E-02 0.283E-02 -.392E-03
   -.162E+03 -.137E+03 0.141E+03   0.162E+03 0.137E+03 -.179E+03   -.186E-03 -.268E-03 0.372E+02   0.214E-03 0.582E-03 0.119E-03
   -.113E+04 -.958E+03 0.143E+03   0.113E+04 0.958E+03 -.180E+03   -.119E-01 -.529E-01 0.373E+02   0.762E-02 0.391E-02 0.632E-03
   0.162E+03 0.137E+03 0.141E+03   -.162E+03 -.137E+03 -.179E+03   0.186E-03 0.268E-03 0.372E+02   -.304E-02 -.220E-02 0.119E-03
   0.162E+03 0.137E+03 0.141E+03   -.162E+03 -.137E+03 -.179E+03   0.186E-03 0.268E-03 0.372E+02   -.304E-02 -.220E-02 0.119E-03
   0.486E+03 0.410E+03 0.141E+03   -.486E+03 -.410E+03 -.179E+03   0.378E-03 0.670E-03 0.372E+02   -.562E-02 -.439E-02 -.390E-03
   0.486E+03 0.410E+03 0.141E+03   -.486E+03 -.410E+03 -.179E+03   0.378E-03 0.670E-03 0.372E+02   -.562E-02 -.439E-02 -.390E-03
   0.810E+03 0.684E+03 0.141E+03   -.810E+03 -.684E+03 -.179E+03   0.469E-03 0.865E-03 0.372E+02   -.494E-02 -.384E-02 -.130E-03
   0.810E+03 0.684E+03 0.141E+03   -.810E+03 -.684E+03 -.179E+03   0.469E-03 0.865E-03 0.372E+02   -.494E-02 -.384E-02 -.130E-03
   0.113E+04 0.958E+03 0.143E+03   -.113E+04 -.958E+03 -.180E+03   0.119E-01 0.529E-01 0.373E+02   0.508E-02 0.172E-02 0.625E-03
   -.486E+03 -.410E+03 0.141E+03   0.486E+03 0.410E+03 -.179E+03   -.378E-03 -.670E-03 0.372E+02   0.287E-02 0.283E-02 -.392E-03
   0.113E+04 0.958E+03 0.143E+03   -.113E+04 -.958E+03 -.180E+03   0.119E-01 0.529E-01 0.373E+02   0.508E-02 0.172E-02 0.625E-03
 -----------------------------------------------------------------------------------------------
   -.102E-04 -.809E-05 -.390E+03   0.000E+00 0.114E-12 -.767E-12   0.347E-17 0.139E-16 0.390E+03   0.188E-01 0.723E-02 0.116E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.18225      0.00000      0.06171        -0.001870     -0.000815     -0.020115
     50.29403      0.00000      0.06171        -0.002027     -0.001776     -0.000334
     52.30335      2.37830      2.18482         0.001870      0.000815     -0.020115
     44.26609      2.37830      2.18482        -0.000207     -0.000189     -0.000547
     42.25677      0.00000      0.06171        -0.000021     -0.000024     -0.000471
     40.24746      2.37830      2.18482        -0.000021     -0.000024     -0.000471
     38.23814      0.00000      0.06171         0.000021      0.000024     -0.000471
     46.27540      0.00000      0.06171        -0.000207     -0.000189     -0.000547
     36.22883      2.37830      2.18482         0.000021      0.000024     -0.000471
     34.21951      0.00000      0.06171         0.000207      0.000189     -0.000547
     54.31266      0.00000      0.06171         0.001870      0.000815     -0.020115
     48.28472      2.37830      2.18482        -0.002027     -0.001776     -0.000334
     28.19157      2.37830      2.18482         0.002027      0.001776     -0.000334
     32.21020      2.37830      2.18482         0.000207      0.000189     -0.000547
     30.20088      0.00000      0.06171         0.002027      0.001776     -0.000334
     24.17294      2.37830      2.18482        -0.001870     -0.000815     -0.020115
     32.21020      2.37830      3.27724        -0.000016     -0.000031      0.000414
     26.18225      0.00000      1.15413         0.001014      0.000253      0.018289
     44.26609      2.37830      3.27724         0.000016      0.000031      0.000414
     42.25677      0.00000      1.15413         0.000023      0.000027      0.000429
     28.19157      2.37830      3.27724         0.000506      0.000416      0.000688
     24.17294      2.37830      3.27724         0.001014      0.000253      0.018289
     50.29403      0.00000      1.15413        -0.000506     -0.000416      0.000688
     40.24746      2.37830      3.27724         0.000023      0.000027      0.000429
     38.23814      0.00000      1.15413        -0.000023     -0.000027      0.000429
     54.31266      0.00000      1.15413        -0.001014     -0.000253      0.018289
     48.28472      2.37830      3.27724        -0.000506     -0.000416      0.000688
     46.27540      0.00000      1.15413         0.000016      0.000031      0.000414
     34.21951      0.00000      1.15413        -0.000016     -0.000031      0.000414
     30.20088      0.00000      1.15413         0.000506      0.000416      0.000688
     52.30335      2.37830      3.27724        -0.001014     -0.000253      0.018289
     36.22883      2.37830      3.27724        -0.000023     -0.000027      0.000429
     50.29403      0.00000      3.14801        -0.001936     -0.001812     -0.000104
     52.30335      2.37830      1.02490         0.006655      0.006508      0.001350
     48.28472      2.37830      1.02490        -0.001936     -0.001812     -0.000104
     40.24746      2.37830      1.02490        -0.000097     -0.000106      0.000128
     44.26609      2.37830      1.02490        -0.000351     -0.000380      0.000273
     42.25677      0.00000      3.14801        -0.000097     -0.000106      0.000128
     54.31266      0.00000      3.14801         0.006655      0.006508      0.001350
     38.23814      0.00000      3.14801         0.000097      0.000106      0.000128
     36.22883      2.37830      1.02490         0.000097      0.000106      0.000128
     34.21951      0.00000      3.14801         0.000351      0.000380      0.000273
     32.21020      2.37830      1.02490         0.000351      0.000380      0.000273
     30.20088      0.00000      3.14801         0.001936      0.001812     -0.000104
     28.19157      2.37830      1.02490         0.001936      0.001812     -0.000104
     26.18225      0.00000      3.14801        -0.006655     -0.006508      0.001350
     46.27540      0.00000      3.14801        -0.000351     -0.000380      0.000273
     24.17294      2.37830      1.02490        -0.006655     -0.006508      0.001350
 -----------------------------------------------------------------------------------
    total drift:                                0.018835      0.007224      0.001620


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -323.00092492 eV

  energy  without entropy=     -323.00092492  energy(sigma->0) =     -323.00092492
 


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


    POTLOK:  cpu time      0.8066: real time      0.8136


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


 writing wavefunctions
     LOOP+:  cpu time    170.1707: real time    171.7168
    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -6.954109;  160.000000 electrons
         Band energy:-0.185167E+04;  BLOECHL correction:    0.000000

 total amount of memory used by VASP MPI-rank0   349148. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      65255. kBytes
   fftplans  :      55546. kBytes
   grid      :      96337. kBytes
   one-center:         36. kBytes
   wavefun   :     101974. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      226.422
                            User time (sec):      191.994
                          System time (sec):       34.428
                         Elapsed time (sec):      228.917
  
                   Maximum memory used (kb):      740868.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       127972
                          Major page faults:          112
                 Voluntary context switches:         1321
