 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.22  19:03:42
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   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  0.000  0.000  0.646-  18 1.09  39 1.16
   2  0.000  0.000  0.565-  23 1.09  47 1.16
   3  0.500  0.500  0.626-  31 1.09  34 1.16
   4  0.500  0.500  0.545-  19 1.09  37 1.16
   5  0.000  0.000  0.485-  20 1.09  40 1.16
   6  0.500  0.500  0.505-  24 1.09  36 1.16
   7  0.000  0.000  0.444-  25 1.09  42 1.16
   8  0.000  0.000  0.525-  28 1.09  38 1.16
   9  0.500  0.500  0.465-  32 1.09  41 1.16
  10  0.000  0.000  0.404-  29 1.09  44 1.16
  11  0.000  0.000  0.606-  26 1.09  33 1.16
  12  0.500  0.500  0.585-  27 1.09  35 1.16
  13  0.500  0.500  0.384-  21 1.09  45 1.16
  14  0.500  0.500  0.424-  17 1.09  43 1.16
  15  0.000  0.000  0.364-  30 1.09  46 1.16
  16  0.500  0.500  0.666-  22 1.09  48 1.16
  17  0.500  0.500  0.435-  14 1.09
  18  0.000  0.000  0.656-   1 1.09
  19  0.500  0.500  0.556-   4 1.09
  20  0.000  0.000  0.495-   5 1.09
  21  0.500  0.500  0.394-  13 1.09
  22  0.500  0.500  0.676-  16 1.09
  23  0.000  0.000  0.576-   2 1.09
  24  0.500  0.500  0.515-   6 1.09
  25  0.000  0.000  0.455-   7 1.09
  26  0.000  0.000  0.616-  11 1.09
  27  0.500  0.500  0.596-  12 1.09
  28  0.000  0.000  0.535-   8 1.09
  29  0.000  0.000  0.415-  10 1.09
  30  0.000  0.000  0.374-  15 1.09
  31  0.500  0.500  0.636-   3 1.09
  32  0.500  0.500  0.475-   9 1.09
  33  0.000  0.000  0.595-  11 1.16
  34  0.500  0.500  0.615-   3 1.16
  35  0.500  0.500  0.574-  12 1.16
  36  0.500  0.500  0.494-   6 1.16
  37  0.500  0.500  0.534-   4 1.16
  38  0.000  0.000  0.514-   8 1.16
  39  0.000  0.000  0.635-   1 1.16
  40  0.000  0.000  0.474-   5 1.16
  41  0.500  0.500  0.454-   9 1.16
  42  0.000  0.000  0.433-   7 1.16
  43  0.500  0.500  0.413-  14 1.16
  44  0.000  0.000  0.393-  10 1.16
  45  0.500  0.500  0.373-  13 1.16
  46  0.000  0.000  0.353-  15 1.16
  47  0.000  0.000  0.554-   2 1.16
  48  0.500  0.500  0.655-  16 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     1.0650974266
 C/A-ratio  =    10.5866119606
 COS(alpha) =     0.0080872856
 COS(beta)  =     0.0558366693
 COS(gamma) =     0.4436058200
  
  Lattice vectors:
  
 A1 = (  -5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (  -2.7623029939,   5.5807128916,   0.0000000000)
 A3 = (  -3.4559006020,  -1.1520705998, -61.7857308708)


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

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


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


The static configuration has the point symmetry C_1 .


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

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


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


The dynamic configuration has the point symmetry C_1 .


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


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

                                     Primitive cell                                     

  volume of cell :    2015.8704

  direct lattice vectors                    reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -76.595912855-37.912919641 61.785730871     0.000000000  0.000000000  0.016184967

  length of vectors
     5.846349083  6.376181981105.459944439     0.248841019  0.210234001  0.016184967

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.645810108
     0.000000000  0.000000000  0.565282415
     0.500000000  0.500000000  0.625678185
     0.500000000  0.500000000  0.545150492
     0.000000000  0.000000000  0.484754722
     0.500000000  0.500000000  0.504886645
     0.000000000  0.000000000  0.444490875
     0.000000000  0.000000000  0.525018568
     0.500000000  0.500000000  0.464622798
     0.000000000  0.000000000  0.404227028
     0.000000000  0.000000000  0.605546262
     0.500000000  0.500000000  0.585414338
     0.500000000  0.500000000  0.384095105
     0.500000000  0.500000000  0.424358952
     0.000000000  0.000000000  0.363963182
     0.500000000  0.500000000  0.665942032
     0.500000000  0.500000000  0.434717585
     0.000000000  0.000000000  0.656168742
     0.500000000  0.500000000  0.555509125
     0.000000000  0.000000000  0.495113355
     0.500000000  0.500000000  0.394453738
     0.500000000  0.500000000  0.676300665
     0.000000000  0.000000000  0.575641048
     0.500000000  0.500000000  0.515245278
     0.000000000  0.000000000  0.454849508
     0.000000000  0.000000000  0.615904895
     0.500000000  0.500000000  0.595772972
     0.000000000  0.000000000  0.535377202
     0.000000000  0.000000000  0.414585662
     0.000000000  0.000000000  0.374321815
     0.500000000  0.500000000  0.636036818
     0.500000000  0.500000000  0.474981432
     0.000000000  0.000000000  0.594547557
     0.500000000  0.500000000  0.614679481
     0.500000000  0.500000000  0.574415634
     0.500000000  0.500000000  0.493887941
     0.500000000  0.500000000  0.534151787
     0.000000000  0.000000000  0.514019864
     0.000000000  0.000000000  0.634811404
     0.000000000  0.000000000  0.473756017
     0.500000000  0.500000000  0.453624094
     0.000000000  0.000000000  0.433492171
     0.500000000  0.500000000  0.413360247
     0.000000000  0.000000000  0.393228324
     0.500000000  0.500000000  0.373096401
     0.000000000  0.000000000  0.352964477
     0.000000000  0.000000000  0.554283711
     0.500000000  0.500000000  0.654943327

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.034209384 -0.018904989  0.030808985     0.200000000 -0.000000000  0.000000000
     0.000000000  0.035837715  0.021990715     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.016184967     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.016184967

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

 TETIRR: Found     72 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000 -0.000000  0.000000      2.000000
  0.400000  0.000000 -0.000000      2.000000
  0.000000  0.200000 -0.000000      2.000000
  0.200000  0.200000 -0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000 -0.000000      2.000000
  0.400000  0.400000 -0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.034209 -0.018905  0.030809      2.000000
  0.068419 -0.037810  0.061618      2.000000
  0.000000  0.035838  0.021991      2.000000
  0.034209  0.016933  0.052800      2.000000
  0.068419 -0.001972  0.083609      2.000000
 -0.068419  0.073648 -0.039627      2.000000
 -0.034209  0.054743 -0.008818      2.000000
  0.000000  0.071675  0.043981      2.000000
  0.034209  0.052770  0.074790      2.000000
  0.068419  0.033865  0.105599      2.000000
 -0.068419  0.109485 -0.017637      2.000000
 -0.034209  0.090580  0.013172      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=    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=  24810
   dimension x,y,z NGX =    60 NGY =   64 NGZ = 1050
   dimension x,y,z NGXF=   120 NGYF=  128 NGZF= 2100
   support grid    NGXF=   120 NGYF=  128 NGZF= 2100
   ions per type =              16  16  16
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.69, 16.55 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.37, 33.10 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  14.30 15.60257.97*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.781E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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  =   0.03  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.               =      42.00       283.41
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.703548  1.329514  6.734616  0.494980
  Thomas-Fermi vector in A             =   1.788549
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           28
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     2015.87
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -76.595912855-37.912919641 61.785730871     0.000000000  0.000000000  0.016184967

  length of vectors
     5.846349083  6.376181981105.459944439     0.248841019  0.210234001  0.016184967


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2015.87
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -76.595912855-37.912919641 61.785730871     0.000000000  0.000000000  0.016184967

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.03420938 -0.01890499  0.03080898       0.080
   0.06841877 -0.03780998  0.06161797       0.080
   0.00000000  0.03583772  0.02199072       0.080
   0.03420938  0.01693273  0.05279970       0.080
   0.06841877 -0.00197226  0.08360869       0.080
  -0.06841877  0.07364769 -0.03962725       0.080
  -0.03420938  0.05474270 -0.00881827       0.080
   0.00000000  0.07167543  0.04398143       0.080
   0.03420938  0.05277044  0.07479042       0.080
   0.06841877  0.03386545  0.10559940       0.080
  -0.06841877  0.10948541 -0.01763654       0.080
  -0.03420938  0.09058042  0.01317245       0.080
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000 -0.00000000  0.00000000       0.080
   0.40000000  0.00000000 -0.00000000       0.080
   0.00000000  0.20000000 -0.00000000       0.080
   0.20000000  0.20000000 -0.00000000       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000 -0.00000000       0.080
   0.40000000  0.40000000 -0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.64581011
   0.00000000  0.00000000  0.56528241
   0.50000000  0.50000000  0.62567818
   0.50000000  0.50000000  0.54515049
   0.00000000  0.00000000  0.48475472
   0.50000000  0.50000000  0.50488665
   0.00000000  0.00000000  0.44449088
   0.00000000  0.00000000  0.52501857
   0.50000000  0.50000000  0.46462280
   0.00000000  0.00000000  0.40422703
   0.00000000  0.00000000  0.60554626
   0.50000000  0.50000000  0.58541434
   0.50000000  0.50000000  0.38409511
   0.50000000  0.50000000  0.42435895
   0.00000000  0.00000000  0.36396318
   0.50000000  0.50000000  0.66594203
   0.50000000  0.50000000  0.43471759
   0.00000000  0.00000000  0.65616874
   0.50000000  0.50000000  0.55550912
   0.00000000  0.00000000  0.49511335
   0.50000000  0.50000000  0.39445374
   0.50000000  0.50000000  0.67630066
   0.00000000  0.00000000  0.57564105
   0.50000000  0.50000000  0.51524528
   0.00000000  0.00000000  0.45484951
   0.00000000  0.00000000  0.61590489
   0.50000000  0.50000000  0.59577297
   0.00000000  0.00000000  0.53537720
   0.00000000  0.00000000  0.41458566
   0.00000000  0.00000000  0.37432182
   0.50000000  0.50000000  0.63603682
   0.50000000  0.50000000  0.47498143
   0.00000000  0.00000000  0.59454756
   0.50000000  0.50000000  0.61467948
   0.50000000  0.50000000  0.57441563
   0.50000000  0.50000000  0.49388794
   0.50000000  0.50000000  0.53415179
   0.00000000  0.00000000  0.51401986
   0.00000000  0.00000000  0.63481140
   0.00000000  0.00000000  0.47375602
   0.50000000  0.50000000  0.45362409
   0.00000000  0.00000000  0.43349217
   0.50000000  0.50000000  0.41336025
   0.00000000  0.00000000  0.39322832
   0.50000000  0.50000000  0.37309640
   0.00000000  0.00000000  0.35296448
   0.00000000  0.00000000  0.55428371
   0.50000000  0.50000000  0.65494333
 
 position of ions in cartesian coordinates  (Angst):
 -49.46641477-24.48454674 39.90184954
 -43.29832260-21.43150677 34.92638716
 -43.45919414-20.93093030 38.65798395
 -37.29110197-17.87789034 33.68252156
 -37.13023042-18.37846681 29.95092477
 -34.20705588-16.35137035 31.19479037
 -34.04618433-16.85194683 27.46319358
 -40.21427651-19.90498679 32.43865597
 -31.12300979-14.82485037 28.70705918
 -30.96213824-15.32542684 24.97546239
 -46.38236869-22.95802676 37.41411835
 -40.37514805-19.40441032 36.17025275
 -24.95491761-11.77181041 23.73159679
 -28.03896370-13.29833039 26.21932798
 -27.87809215-13.79890686 22.48773119
 -46.54324023-22.45745028 41.14571514
 -28.83239267-13.69105642 26.85934371
 -50.25984375-24.87727277 40.54186527
 -38.08453094-18.27061637 34.32253729
 -37.92365939-18.77119284 30.59094050
 -25.74834658-12.16453644 24.37161252
 -47.33666921-22.85017632 41.78573087
 -44.09175157-21.82423281 35.56640289
 -35.00048485-16.74409639 31.83480610
 -34.83961330-17.24467286 28.10320931
 -47.17579766-23.35075279 38.05413408
 -41.16857703-19.79713635 36.81026848
 -41.00770548-20.29771282 33.07867170
 -31.75556721-15.71815288 25.61547812
 -28.67152112-14.19163289 23.12774692
 -44.25262312-21.32365633 39.29799968
 -31.91643876-15.21757640 29.34707491
 -45.53991289-22.54103377 36.73455537
 -42.61673835-20.51393731 37.97842097
 -39.53269226-18.98741733 35.49068977
 -33.36460008-15.93437736 30.51522739
 -36.44864617-17.46089735 33.00295858
 -39.37182071-19.48799380 31.75909298
 -48.62395898-24.06755375 39.22228656
 -36.28777462-17.96147382 29.27136179
 -30.28055399-14.40785738 28.02749619
 -33.20372854-16.43495384 26.78363060
 -27.19650790-12.88133740 25.53976500
 -30.11968245-14.90843385 24.29589940
 -24.11246182-11.35481742 23.05203381
 -27.03563636-13.38191387 21.80816821
 -42.45586680-21.01451378 34.24682418
 -45.70078444-22.04045729 40.46615216
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  123689
 k-point   2 :   0.2000-0.0000 0.0000  plane waves:  123635
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  123654
 k-point   4 :   0.0000 0.2000-0.0000  plane waves:  123626
 k-point   5 :   0.2000 0.2000-0.0000  plane waves:  123665
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  123601
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  123586
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:  123615
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  123589
 k-point  10 :   0.2000 0.4000-0.0000  plane waves:  123465
 k-point  11 :   0.4000 0.4000-0.0000  plane waves:  123536
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  123495
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  123535

 maximum and minimum number of plane-waves per node :     30956    30833

 maximum number of plane-waves:    123689
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   15   IZMAX=  257
   IXMIN=  -14   IYMIN=  -15   IZMIN= -257


 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   583807. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     101040. kBytes
   fftplans  :     100352. kBytes
   grid      :     178059. kBytes
   one-center:         36. kBytes
   wavefun   :     174320. kBytes
 
     INWAV:  cpu time      8.3657: real time      8.4199
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 31   NGZ =515
  (NGX  =120   NGY  =128   NGZ  =***)
  gives a total of 462985 points

 initial charge density was supplied:
 number of electron     160.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1941 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.140
 Maximum number of real-space cells 8x 6x 1
 Maximum number of reciprocal cells 2x 2x19

    FEWALD:  cpu time      0.0025: real time      0.0025


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




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


    POTLOK:  cpu time      1.5359: real time      1.5452
    SETDIJ:  cpu time      0.0064: real time      0.0065
     EDDAV:  cpu time     77.6214: real time     78.2799
 BZINTS: Fermi energy:   -4.732802;  160.000000 electrons
         Band energy:-0.199539E+04;  BLOECHL correction:   -0.005394
       DOS:  cpu time      0.0136: real time      0.0137
    CHARGE:  cpu time      4.9924: real time      5.0289
    MIXING:  cpu time      0.0535: real time      0.0538
    --------------------------------------------
      LOOP:  cpu time     84.2234: real time     84.9281

 eigenvalue-minimisations  :  3576
 total energy-change (2. order) :-0.3166145E+03  (-0.3208551E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6976903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.997218      0.493596     -0.804401 electrons x Angstroem
 Tr[quadrupol]     -1371.672476

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140177 eV
 added-field ion interaction         21.813314 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20425E-01    rms(broyden)= 0.20425E-01
  rms(prec ) = 0.25224E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.21269833
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.37498600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87322495
  PAW double counting   =     14412.55687827   -14445.78081777
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.39122644
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61454742 eV

  energy without entropy =     -316.61454742  energy(sigma->0) =     -316.61454742


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




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


    POTLOK:  cpu time      1.5449: real time      1.5531
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     83.8441: real time     84.5662
 BZINTS: Fermi energy:   -4.645202;  160.000000 electrons
         Band energy:-0.199489E+04;  BLOECHL correction:   -0.008786
       DOS:  cpu time      0.0136: real time      0.0136
    CHARGE:  cpu time      5.0168: real time      5.0546
    MIXING:  cpu time      0.0529: real time      0.0533
    --------------------------------------------
      LOOP:  cpu time     90.4781: real time     91.2467

 eigenvalue-minimisations  :  3952
 total energy-change (2. order) :-0.2384912E+00  (-0.9527675E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.5916323 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.025663      0.507676     -0.827346 electrons x Angstroem
 Tr[quadrupol]     -1372.060976

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.148288 eV
 added-field ion interaction         22.435530 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65674E+00    rms(broyden)= 0.65674E+00
  rms(prec ) = 0.80927E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0295
  0.0295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.82680346
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169965.76983701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.91340321
  PAW double counting   =     14415.10064044   -14448.32826746
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1994.88546248
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.85303859 eV

  energy without entropy =     -316.85303859  energy(sigma->0) =     -316.85303859


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




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


    POTLOK:  cpu time      1.5329: real time      1.5426
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     78.6181: real time     79.2504
 BZINTS: Fermi energy:   -4.727171;  160.000000 electrons
         Band energy:-0.199534E+04;  BLOECHL correction:   -0.007528
       DOS:  cpu time      0.0117: real time      0.0117
    CHARGE:  cpu time      5.0314: real time      5.0671
    MIXING:  cpu time      0.0530: real time      0.0533
    --------------------------------------------
      LOOP:  cpu time     85.2554: real time     85.9335

 eigenvalue-minimisations  :  3656
 total energy-change (2. order) : 0.2311272E+00  (-0.6184228E-01)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6786596 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.003196      0.496555     -0.809223 electrons x Angstroem
 Tr[quadrupol]     -1371.783220

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141862 eV
 added-field ion interaction         21.944084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11111E+00    rms(broyden)= 0.11111E+00
  rms(prec ) = 0.13552E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0597
  0.0791  0.0402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.34178229
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.56247966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87364007
  PAW double counting   =     14412.70991131   -14445.93424011
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.34020657
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.62191143 eV

  energy without entropy =     -316.62191143  energy(sigma->0) =     -316.62191143


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




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


    POTLOK:  cpu time      1.5355: real time      1.5441
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     68.8574: real time     69.4201
 BZINTS: Fermi energy:   -4.723471;  160.000000 electrons
         Band energy:-0.199522E+04;  BLOECHL correction:   -0.007397
       DOS:  cpu time      0.0135: real time      0.0136
    CHARGE:  cpu time      5.0558: real time      5.1046
    MIXING:  cpu time      0.0552: real time      0.0555
    --------------------------------------------
      LOOP:  cpu time     75.5232: real time     76.1437

 eigenvalue-minimisations  :  3076
 total energy-change (2. order) :-0.1200660E-02  (-0.1326673E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6786354 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.004838      0.497368     -0.810548 electrons x Angstroem
 Tr[quadrupol]     -1371.827742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.142327 eV
 added-field ion interaction         21.980016 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11041E+00    rms(broyden)= 0.11041E+00
  rms(prec ) = 0.13499E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0410
  0.0537  0.0537  0.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.37724989
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.72171605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87754545
  PAW double counting   =     14412.86418866   -14446.08874287
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.22131841
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.62311209 eV

  energy without entropy =     -316.62311209  energy(sigma->0) =     -316.62311209


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




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


    POTLOK:  cpu time      1.5347: real time      1.5432
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     72.0198: real time     72.6437
 BZINTS: Fermi energy:   -4.719728;  160.000000 electrons
         Band energy:-0.199505E+04;  BLOECHL correction:   -0.007793
       DOS:  cpu time      0.0138: real time      0.0139
    CHARGE:  cpu time      5.0288: real time      5.0617
    MIXING:  cpu time      0.0550: real time      0.0553
    --------------------------------------------
      LOOP:  cpu time     78.6594: real time     79.3250

 eigenvalue-minimisations  :  3276
 total energy-change (2. order) :-0.3595459E-02  ( 0.2552301E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6751046 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.007658      0.498764     -0.812823 electrons x Angstroem
 Tr[quadrupol]     -1371.902182

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.143127 eV
 added-field ion interaction         22.041690 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14627E+00    rms(broyden)= 0.14627E+00
  rms(prec ) = 0.17861E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1797
  0.2405  0.0354  0.2214  0.2214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.43812365
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.95747570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.88141913
  PAW double counting   =     14412.88839191   -14446.11320097
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.05364681
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.62670755 eV

  energy without entropy =     -316.62670755  energy(sigma->0) =     -316.62670755


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




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


    POTLOK:  cpu time      1.5361: real time      1.5442
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     71.0189: real time     71.5979
 BZINTS: Fermi energy:   -4.725763;  160.000000 electrons
         Band energy:-0.199521E+04;  BLOECHL correction:   -0.006585
       DOS:  cpu time      0.0137: real time      0.0137
    CHARGE:  cpu time      5.0568: real time      5.0880
    MIXING:  cpu time      0.0560: real time      0.0563
    --------------------------------------------
      LOOP:  cpu time     77.6873: real time     78.3060

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) : 0.7722888E-02  ( 0.1332365E-03)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6835850 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.003112      0.496513     -0.809156 electrons x Angstroem
 Tr[quadrupol]     -1371.800552

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.141839 eV
 added-field ion interaction         21.942250 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64576E-01    rms(broyden)= 0.64576E-01
  rms(prec ) = 0.79419E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2355
  0.3290  0.3290  0.2169  0.0354  0.2671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.33997225
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.68848356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87797166
  PAW double counting   =     14412.69426353   -14445.91851486
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.21387494
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61898466 eV

  energy without entropy =     -316.61898466  energy(sigma->0) =     -316.61898466


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




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


    POTLOK:  cpu time      1.5308: real time      1.5385
    SETDIJ:  cpu time      0.0059: real time      0.0059
     EDDAV:  cpu time     75.7796: real time     76.3725
 BZINTS: Fermi energy:   -4.737097;  160.000000 electrons
         Band energy:-0.199532E+04;  BLOECHL correction:   -0.003665
       DOS:  cpu time      0.0130: real time      0.0130
    CHARGE:  cpu time      5.0250: real time      5.0703
    MIXING:  cpu time      0.0558: real time      0.0562
    --------------------------------------------
      LOOP:  cpu time     82.4102: real time     83.0565

 eigenvalue-minimisations  :  3492
 total energy-change (2. order) : 0.4577840E-02  (-0.3014479E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.7019474 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995058      0.492527     -0.802659 electrons x Angstroem
 Tr[quadrupol]     -1371.649481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139570 eV
 added-field ion interaction         21.766072 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60566E-01    rms(broyden)= 0.60565E-01
  rms(prec ) = 0.73362E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2111
  0.3293  0.3293  0.2735  0.0354  0.2325  0.0665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.16606329
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.40124335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87459537
  PAW double counting   =     14412.34053147   -14445.56405032
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.31998452
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61440682 eV

  energy without entropy =     -316.61440682  energy(sigma->0) =     -316.61440682


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




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


    POTLOK:  cpu time      1.5278: real time      1.5375
    SETDIJ:  cpu time      0.0058: real time      0.0059
     EDDAV:  cpu time     67.5245: real time     68.0915
 BZINTS: Fermi energy:   -4.736123;  160.000000 electrons
         Band energy:-0.199537E+04;  BLOECHL correction:   -0.004222
       DOS:  cpu time      0.0132: real time      0.0132
    CHARGE:  cpu time      4.9770: real time      5.0155
    MIXING:  cpu time      0.0569: real time      0.0571
    --------------------------------------------
      LOOP:  cpu time     74.1051: real time     74.7207

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) : 0.1406026E-03  (-0.1244497E-04)
 number of electron     160.0000001 magnetization 
 augmentation part        4.7010116 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.995543      0.492767     -0.803050 electrons x Angstroem
 Tr[quadrupol]     -1371.646974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.139706 eV
 added-field ion interaction         21.776688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50526E-01    rms(broyden)= 0.50526E-01
  rms(prec ) = 0.61349E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3797
  0.5594  0.5594  0.4875  0.4875  0.3410  0.0354  0.1874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.17654301
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.35856775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87305621
  PAW double counting   =     14412.46224515   -14445.68586447
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.37135962
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61426622 eV

  energy without entropy =     -316.61426622  energy(sigma->0) =     -316.61426622


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




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


    POTLOK:  cpu time      1.5316: real time      1.5402
    SETDIJ:  cpu time      0.0059: real time      0.0060
     EDDAV:  cpu time     73.7285: real time     74.3402
 BZINTS: Fermi energy:   -4.734055;  160.000000 electrons
         Band energy:-0.199545E+04;  BLOECHL correction:   -0.005231
       DOS:  cpu time      0.0135: real time      0.0135
    CHARGE:  cpu time      4.9360: real time      5.1841
    MIXING:  cpu time      0.0601: real time      0.0604
    --------------------------------------------
      LOOP:  cpu time     80.2757: real time     81.1444

 eigenvalue-minimisations  :  3424
 total energy-change (2. order) :-0.1678299E-03  (-0.9188134E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6982945 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.996931      0.493454     -0.804170 electrons x Angstroem
 Tr[quadrupol]     -1371.655365

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140096 eV
 added-field ion interaction         21.807045 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25937E-01    rms(broyden)= 0.25937E-01
  rms(prec ) = 0.31783E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4990
  1.2720  0.6094  0.6094  0.4680  0.4680  0.1867  0.0354  0.3432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.20651042
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.31268415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87161871
  PAW double counting   =     14412.58007660   -14445.80393203
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.44570485
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61443405 eV

  energy without entropy =     -316.61443405  energy(sigma->0) =     -316.61443405


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




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


    POTLOK:  cpu time      1.5329: real time      1.5423
    SETDIJ:  cpu time      0.0058: real time      0.0058
     EDDAV:  cpu time     73.4919: real time     74.0844
 BZINTS: Fermi energy:   -4.731945;  160.000000 electrons
         Band energy:-0.199542E+04;  BLOECHL correction:   -0.006006
       DOS:  cpu time      0.0133: real time      0.0133
    CHARGE:  cpu time      5.0212: real time      5.0559
    MIXING:  cpu time      0.0588: real time      0.0592
    --------------------------------------------
      LOOP:  cpu time     80.1239: real time     80.7610

 eigenvalue-minimisations  :  3344
 total energy-change (2. order) :-0.7027298E-03  (-0.2715652E-05)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6962023 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.998613      0.494287     -0.805527 electrons x Angstroem
 Tr[quadrupol]     -1371.688682

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140569 eV
 added-field ion interaction         21.843844 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10197E-01    rms(broyden)= 0.10197E-01
  rms(prec ) = 0.12711E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4968
  1.3714  0.4928  0.4928  0.5530  0.5530  0.1868  0.0354  0.3930  0.3930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.24283560
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.37615579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87220614
  PAW double counting   =     14412.62229427   -14445.84620561
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.41979263
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61513678 eV

  energy without entropy =     -316.61513678  energy(sigma->0) =     -316.61513678


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




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


    POTLOK:  cpu time      1.5304: real time      1.5391
    SETDIJ:  cpu time      0.0060: real time      0.0060
     EDDAV:  cpu time     64.7086: real time     65.2440
 BZINTS: Fermi energy:   -4.731275;  160.000000 electrons
         Band energy:-0.199538E+04;  BLOECHL correction:   -0.006264
       DOS:  cpu time      0.0133: real time      0.0134
    CHARGE:  cpu time      5.0291: real time      5.0598
    MIXING:  cpu time      0.0613: real time      0.0616
    --------------------------------------------
      LOOP:  cpu time     71.3487: real time     71.9238

 eigenvalue-minimisations  :  2780
 total energy-change (2. order) :-0.2783723E-03  (-0.9286673E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6957984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999181      0.494568     -0.805985 electrons x Angstroem
 Tr[quadrupol]     -1371.704802

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140729 eV
 added-field ion interaction         21.856273 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83756E-02    rms(broyden)= 0.83756E-02
  rms(prec ) = 0.10474E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5007
  1.3359  0.6394  0.6394  0.4879  0.4879  0.5031  0.3574  0.0354  0.1868  0.3334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.25510440
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.42449470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87291973
  PAW double counting   =     14412.60143123   -14445.82529879
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.38475828
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61541515 eV

  energy without entropy =     -316.61541515  energy(sigma->0) =     -316.61541515


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




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


    POTLOK:  cpu time      1.5318: real time      1.5400
    SETDIJ:  cpu time      0.0074: real time      0.0075
     EDDAV:  cpu time     61.5541: real time     62.0814
 BZINTS: Fermi energy:   -4.731219;  160.000000 electrons
         Band energy:-0.199538E+04;  BLOECHL correction:   -0.006263
       DOS:  cpu time      0.0139: real time      0.0140
    --------------------------------------------
      LOOP:  cpu time     63.1072: real time     63.6428

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.9973191E-06  (-0.1492467E-06)
 number of electron     160.0000001 magnetization 
 augmentation part        4.6957984 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.999229      0.494591     -0.806023 electrons x Angstroem
 Tr[quadrupol]     -1371.706837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.140743 eV
 added-field ion interaction         21.857305 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        78.25612375
  Ewald energy   TEWEN  =    164241.24943032
  -Hartree energ DENC   =   -169964.43422725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       569.87305044
  PAW double counting   =     14412.60235077   -14445.82619719
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -1995.37619592
  atomic energy  EATOM  =      6787.04025092
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -316.61541415 eV

  energy without entropy =     -316.61541415  energy(sigma->0) =     -316.61541415


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -63.3507       2 -60.9946       3 -62.4566       4 -60.4946       5 -58.9906
       6 -59.4916       7 -57.9870       8 -59.9934       9 -58.4878      10 -56.9660
      11 -62.0003      12 -61.5017      13 -56.5792      14 -57.4953      15 -56.4191
      16 -63.3191      17 -41.4088      18 -47.4247      19 -44.4129      20 -42.9086
      21 -40.4355      22 -47.6082      23 -44.9119      24 -43.4098      25 -41.9054
      26 -45.9369      27 -45.4174      28 -43.9115      29 -40.8805      30 -40.1183
      31 -46.3311      32 -42.4062      33 -75.5776      34 -76.0583      35 -75.0877
      36 -73.0757      37 -74.0786      38 -73.5776      39 -76.8187      40 -72.5747
      41 -72.0722      42 -71.5707      43 -71.0795      44 -70.5471      45 -70.1626
      46 -70.0164      47 -74.5786      48 -76.7866
 
 
 
 E-fermi :  -4.7312     XC(G=0):  -2.7419     alpha+bet : -1.5685

 Fermi energy:        -4.7312194988

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0138      2.00000
      2     -25.9085      2.00000
      3     -25.2060      2.00000
      4     -24.7157      2.00000
      5     -24.2257      2.00000
      6     -23.7171      2.00000
      7     -23.2170      2.00000
      8     -22.7158      2.00000
      9     -22.2140      2.00000
     10     -21.7129      2.00000
     11     -21.2102      2.00000
     12     -20.7096      2.00000
     13     -20.2174      2.00000
     14     -19.6716      2.00000
     15     -19.2989      2.00000
     16     -19.1187      2.00000
     17     -17.7818      2.00000
     18     -17.6589      2.00000
     19     -16.8308      2.00000
     20     -16.4168      2.00000
     21     -15.9008      2.00000
     22     -15.3969      2.00000
     23     -14.8968      2.00000
     24     -14.3956      2.00000
     25     -13.8939      2.00000
     26     -13.3927      2.00000
     27     -12.8904      2.00000
     28     -12.4770      2.00000
     29     -12.3890      2.00000
     30     -12.3427      2.00000
     31     -12.2806      2.00000
     32     -12.0387      2.00000
     33     -11.9243      2.00000
     34     -11.8938      2.00000
     35     -11.7898      2.00000
     36     -11.4884      2.00000
     37     -11.3681      2.00000
     38     -11.3058      2.00000
     39     -11.2405      2.00000
     40     -11.0047      2.00000
     41     -10.8909      2.00000
     42     -10.7622      2.00000
     43     -10.7274      2.00000
     44     -10.5760      2.00000
     45     -10.4934      2.00000
     46     -10.2736      2.00000
     47     -10.2272      2.00000
     48      -9.9931      2.00000
     49      -9.7647      2.00000
     50      -9.7243      2.00000
     51      -9.4911      2.00000
     52      -9.2633      2.00000
     53      -9.2228      2.00000
     54      -8.9896      2.00000
     55      -8.7624      2.00000
     56      -8.7215      2.00000
     57      -8.4881      2.00000
     58      -8.2606      2.00000
     59      -8.2200      2.00000
     60      -7.9867      2.00000
     61      -7.7596      2.00000
     62      -7.7186      2.00000
     63      -7.4849      2.00000
     64      -7.2559      2.00000
     65      -7.2165      2.00000
     66      -6.9809      2.00000
     67      -6.7547      2.00000
     68      -6.7164      2.00000
     69      -6.4765      2.00000
     70      -6.2631      2.00000
     71      -6.2129      2.00000
     72      -5.9654      2.00000
     73      -5.7319      2.00000
     74      -5.6715      2.00000
     75      -5.2748      2.00000
     76      -5.2335      2.00000
     77      -5.1651      2.00000
     78      -4.8784      2.00000
     79      -4.8169      2.00000
     80      -4.7467      2.00000
     81      -4.7395      0.18264
     82      -4.6644      0.00000
     83      -4.3491      0.00000
     84      -4.2124      0.00000
     85      -4.0360      0.00000
     86      -3.9498      0.00000
     87      -3.8199      0.00000
     88      -3.5296      0.00000
     89      -3.2372      0.00000
     90      -3.0558      0.00000
     91      -2.8300      0.00000
     92      -2.6679      0.00000
     93      -2.5601      0.00000
     94      -2.4001      0.00000
     95      -2.1398      0.00000
     96      -2.0038      0.00000
     97      -1.9488      0.00000
     98      -1.6375      0.00000
     99      -1.4997      0.00000
    100      -1.1841      0.00000
    101      -1.1395      0.00000
    102      -0.9988      0.00000
    103      -0.9419      0.00000
    104      -0.6278      0.00000
    105      -0.4975      0.00000
    106      -0.2580      0.00000
    107      -0.1208      0.00000
    108      -0.0043      0.00000

 k-point     2 :       0.2000   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0048      2.00000
      2     -25.9160      2.00000
      3     -25.2054      2.00000
      4     -24.7156      2.00000
      5     -24.2256      2.00000
      6     -23.7170      2.00000
      7     -23.2169      2.00000
      8     -22.7157      2.00000
      9     -22.2139      2.00000
     10     -21.7129      2.00000
     11     -21.2101      2.00000
     12     -20.7094      2.00000
     13     -20.2174      2.00000
     14     -19.6709      2.00000
     15     -19.2978      2.00000
     16     -19.1218      2.00000
     17     -17.7863      2.00000
     18     -17.6668      2.00000
     19     -16.8366      2.00000
     20     -16.4234      2.00000
     21     -15.9064      2.00000
     22     -15.4031      2.00000
     23     -14.9030      2.00000
     24     -14.4017      2.00000
     25     -13.9000      2.00000
     26     -13.3988      2.00000
     27     -12.8966      2.00000
     28     -12.5063      2.00000
     29     -12.3951      2.00000
     30     -12.3328      2.00000
     31     -12.2210      2.00000
     32     -12.0659      2.00000
     33     -11.9076      2.00000
     34     -11.8999      2.00000
     35     -11.7587      2.00000
     36     -11.5142      2.00000
     37     -11.3751      2.00000
     38     -11.2889      2.00000
     39     -11.2062      2.00000
     40     -11.0240      2.00000
     41     -10.8934      2.00000
     42     -10.7641      2.00000
     43     -10.6884      2.00000
     44     -10.5783      2.00000
     45     -10.5129      2.00000
     46     -10.2736      2.00000
     47     -10.1900      2.00000
     48     -10.0128      2.00000
     49      -9.7646      2.00000
     50      -9.6873      2.00000
     51      -9.5103      2.00000
     52      -9.2638      2.00000
     53      -9.1854      2.00000
     54      -9.0090      2.00000
     55      -8.7626      2.00000
     56      -8.6843      2.00000
     57      -8.5075      2.00000
     58      -8.2608      2.00000
     59      -8.1827      2.00000
     60      -8.0061      2.00000
     61      -7.7600      2.00000
     62      -7.6813      2.00000
     63      -7.5046      2.00000
     64      -7.2561      2.00000
     65      -7.1793      2.00000
     66      -7.0007      2.00000
     67      -6.7557      2.00000
     68      -6.6784      2.00000
     69      -6.4970      2.00000
     70      -6.2653      2.00000
     71      -6.1762      2.00000
     72      -5.9850      2.00000
     73      -5.7125      2.00000
     74      -5.6501      2.00000
     75      -5.3137      2.00000
     76      -5.2384      2.00000
     77      -5.1313      2.00000
     78      -4.8718      2.00000
     79      -4.8201      2.00000
     80      -4.7544      2.00000
     81      -4.6628     -0.12161
     82      -4.5091      0.00000
     83      -4.3746      0.00000
     84      -4.1283      0.00000
     85      -3.9247      0.00000
     86      -3.8648      0.00000
     87      -3.7380      0.00000
     88      -3.3230      0.00000
     89      -3.1738      0.00000
     90      -3.0654      0.00000
     91      -2.6850      0.00000
     92      -2.6391      0.00000
     93      -2.5559      0.00000
     94      -2.3310      0.00000
     95      -2.1388      0.00000
     96      -2.0668      0.00000
     97      -1.8214      0.00000
     98      -1.6259      0.00000
     99      -1.5653      0.00000
    100      -1.2465      0.00000
    101      -1.1253      0.00000
    102      -1.0651      0.00000
    103      -1.0623      0.00000
    104      -0.8224      0.00000
    105      -0.6987      0.00000
    106      -0.6237      0.00000
    107      -0.5635      0.00000
    108      -0.5155      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -25.9854      2.00000
      2     -25.9328      2.00000
      3     -25.2044      2.00000
      4     -24.7154      2.00000
      5     -24.2256      2.00000
      6     -23.7168      2.00000
      7     -23.2167      2.00000
      8     -22.7156      2.00000
      9     -22.2138      2.00000
     10     -21.7127      2.00000
     11     -21.2100      2.00000
     12     -20.7093      2.00000
     13     -20.2175      2.00000
     14     -19.6698      2.00000
     15     -19.2959      2.00000
     16     -19.1272      2.00000
     17     -17.7937      2.00000
     18     -17.6795      2.00000
     19     -16.8459      2.00000
     20     -16.4340      2.00000
     21     -15.9154      2.00000
     22     -15.4131      2.00000
     23     -14.9129      2.00000
     24     -14.4116      2.00000
     25     -13.9099      2.00000
     26     -13.4087      2.00000
     27     -12.9065      2.00000
     28     -12.5066      2.00000
     29     -12.4050      2.00000
     30     -12.3848      2.00000
     31     -12.1396      2.00000
     32     -12.0166      2.00000
     33     -11.9097      2.00000
     34     -11.8772      2.00000
     35     -11.7765      2.00000
     36     -11.5390      2.00000
     37     -11.3865      2.00000
     38     -11.2793      2.00000
     39     -11.1475      2.00000
     40     -11.0424      2.00000
     41     -10.8974      2.00000
     42     -10.7649      2.00000
     43     -10.6393      2.00000
     44     -10.5825      2.00000
     45     -10.5329      2.00000
     46     -10.2695      2.00000
     47     -10.1460      2.00000
     48     -10.0328      2.00000
     49      -9.7626      2.00000
     50      -9.6401      2.00000
     51      -9.5298      2.00000
     52      -9.2616      2.00000
     53      -9.1392      2.00000
     54      -9.0285      2.00000
     55      -8.7603      2.00000
     56      -8.6381      2.00000
     57      -8.5271      2.00000
     58      -8.2586      2.00000
     59      -8.1364      2.00000
     60      -8.0258      2.00000
     61      -7.7578      2.00000
     62      -7.6352      2.00000
     63      -7.5245      2.00000
     64      -7.2540      2.00000
     65      -7.1329      2.00000
     66      -7.0210      2.00000
     67      -6.7537      2.00000
     68      -6.6319      2.00000
     69      -6.5191      2.00000
     70      -6.2613      2.00000
     71      -6.1359      2.00000
     72      -6.0045      2.00000
     73      -5.7058      2.00000
     74      -5.6030      2.00000
     75      -5.3362      2.00000
     76      -5.2377      2.00000
     77      -5.1433      2.00000
     78      -4.8590      2.00000
     79      -4.8101      2.00000
     80      -4.7590      2.00000
     81      -4.7578      1.50277
     82      -4.2771      0.00000
     83      -4.0942      0.00000
     84      -3.8976      0.00000
     85      -3.8198      0.00000
     86      -3.4438      0.00000
     87      -3.2195      0.00000
     88      -3.1406      0.00000
     89      -3.0528      0.00000
     90      -2.7588      0.00000
     91      -2.6712      0.00000
     92      -2.6435      0.00000
     93      -2.5627      0.00000
     94      -2.4146      0.00000
     95      -2.2225      0.00000
     96      -2.1070      0.00000
     97      -2.0063      0.00000
     98      -1.9709      0.00000
     99      -1.8363      0.00000
    100      -1.7020      0.00000
    101      -1.5746      0.00000
    102      -1.4642      0.00000
    103      -1.2361      0.00000
    104      -1.2009      0.00000
    105      -1.0717      0.00000
    106      -1.0284      0.00000
    107      -0.8986      0.00000
    108      -0.8735      0.00000

 k-point     4 :       0.0000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.0051      2.00000
      2     -25.9161      2.00000
      3     -25.2055      2.00000
      4     -24.7158      2.00000
      5     -24.2258      2.00000
      6     -23.7171      2.00000
      7     -23.2170      2.00000
      8     -22.7159      2.00000
      9     -22.2140      2.00000
     10     -21.7130      2.00000
     11     -21.2103      2.00000
     12     -20.7096      2.00000
     13     -20.2176      2.00000
     14     -19.6711      2.00000
     15     -19.2978      2.00000
     16     -19.1218      2.00000
     17     -17.7823      2.00000
     18     -17.6633      2.00000
     19     -16.8353      2.00000
     20     -16.4221      2.00000
     21     -15.9062      2.00000
     22     -15.4025      2.00000
     23     -14.9024      2.00000
     24     -14.4011      2.00000
     25     -13.8994      2.00000
     26     -13.3983      2.00000
     27     -12.8960      2.00000
     28     -12.5307      2.00000
     29     -12.3946      2.00000
     30     -12.3400      2.00000
     31     -12.1906      2.00000
     32     -12.0728      2.00000
     33     -11.8994      2.00000
     34     -11.8886      2.00000
     35     -11.7672      2.00000
     36     -11.5187      2.00000
     37     -11.3737      2.00000
     38     -11.2900      2.00000
     39     -11.2007      2.00000
     40     -11.0302      2.00000
     41     -10.8959      2.00000
     42     -10.7551      2.00000
     43     -10.6888      2.00000
     44     -10.5819      2.00000
     45     -10.5159      2.00000
     46     -10.2671      2.00000
     47     -10.1899      2.00000
     48     -10.0166      2.00000
     49      -9.7582      2.00000
     50      -9.6870      2.00000
     51      -9.5140      2.00000
     52      -9.2570      2.00000
     53      -9.1854      2.00000
     54      -9.0126      2.00000
     55      -8.7560      2.00000
     56      -8.6842      2.00000
     57      -8.5112      2.00000
     58      -8.2542      2.00000
     59      -8.1827      2.00000
     60      -8.0097      2.00000
     61      -7.7533      2.00000
     62      -7.6813      2.00000
     63      -7.5082      2.00000
     64      -7.2495      2.00000
     65      -7.1792      2.00000
     66      -7.0049      2.00000
     67      -6.7481      2.00000
     68      -6.6789      2.00000
     69      -6.5005      2.00000
     70      -6.2566      2.00000
     71      -6.1778      2.00000
     72      -5.9872      2.00000
     73      -5.6962      2.00000
     74      -5.6624      2.00000
     75      -5.3236      2.00000
     76      -5.2167      2.00000
     77      -5.1436      2.00000
     78      -4.8735      2.00000
     79      -4.8136      2.00000
     80      -4.7490      2.00000
     81      -4.6867     -0.10057
     82      -4.5457      0.00000
     83      -4.3688      0.00000
     84      -4.2036      0.00000
     85      -3.9340      0.00000
     86      -3.8657      0.00000
     87      -3.7770      0.00000
     88      -3.3554      0.00000
     89      -3.1838      0.00000
     90      -3.0959      0.00000
     91      -2.7440      0.00000
     92      -2.6286      0.00000
     93      -2.5708      0.00000
     94      -2.3461      0.00000
     95      -2.1619      0.00000
     96      -2.0627      0.00000
     97      -1.8338      0.00000
     98      -1.6559      0.00000
     99      -1.6480      0.00000
    100      -1.5605      0.00000
    101      -1.3278      0.00000
    102      -1.1634      0.00000
    103      -1.0568      0.00000
    104      -1.0017      0.00000
    105      -0.8776      0.00000
    106      -0.7185      0.00000
    107      -0.6442      0.00000
    108      -0.5506      0.00000

 k-point     5 :       0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -26.0048      2.00000
      2     -25.9162      2.00000
      3     -25.2056      2.00000
      4     -24.7157      2.00000
      5     -24.2258      2.00000
      6     -23.7171      2.00000
      7     -23.2170      2.00000
      8     -22.7159      2.00000
      9     -22.2140      2.00000
     10     -21.7130      2.00000
     11     -21.2103      2.00000
     12     -20.7096      2.00000
     13     -20.2176      2.00000
     14     -19.6711      2.00000
     15     -19.2980      2.00000
     16     -19.1218      2.00000
     17     -17.7869      2.00000
     18     -17.6622      2.00000
     19     -16.8300      2.00000
     20     -16.4172      2.00000
     21     -15.9004      2.00000
     22     -15.3972      2.00000
     23     -14.8971      2.00000
     24     -14.3958      2.00000
     25     -13.8941      2.00000
     26     -13.3930      2.00000
     27     -12.8907      2.00000
     28     -12.4603      2.00000
     29     -12.3893      2.00000
     30     -12.3708      2.00000
     31     -12.3244      2.00000
     32     -12.1155      2.00000
     33     -11.8940      2.00000
     34     -11.8710      2.00000
     35     -11.7379      2.00000
     36     -11.4980      2.00000
     37     -11.3692      2.00000
     38     -11.2944      2.00000
     39     -11.2355      2.00000
     40     -11.0214      2.00000
     41     -10.8874      2.00000
     42     -10.7744      2.00000
     43     -10.6992      2.00000
     44     -10.5736      2.00000
     45     -10.5069      2.00000
     46     -10.2762      2.00000
     47     -10.2023      2.00000
     48     -10.0057      2.00000
     49      -9.7714      2.00000
     50      -9.6994      2.00000
     51      -9.5036      2.00000
     52      -9.2701      2.00000
     53      -9.1971      2.00000
     54      -9.0023      2.00000
     55      -8.7687      2.00000
     56      -8.6960      2.00000
     57      -8.5008      2.00000
     58      -8.2672      2.00000
     59      -8.1945      2.00000
     60      -7.9995      2.00000
     61      -7.7659      2.00000
     62      -7.6932      2.00000
     63      -7.4981      2.00000
     64      -7.2633      2.00000
     65      -7.1906      2.00000
     66      -6.9945      2.00000
     67      -6.7629      2.00000
     68      -6.6899      2.00000
     69      -6.4903      2.00000
     70      -6.2639      2.00000
     71      -6.1910      2.00000
     72      -5.9718      2.00000
     73      -5.7452      2.00000
     74      -5.6479      2.00000
     75      -5.2675      2.00000
     76      -5.2249      2.00000
     77      -5.1581      2.00000
     78      -4.8677      2.00000
     79      -4.8059      2.00000
     80      -4.7374      1.98214
     81      -4.5938     -0.03343
     82      -4.5194      0.00000
     83      -4.3301      0.00000
     84      -4.1810      0.00000
     85      -3.9479      0.00000
     86      -3.7952      0.00000
     87      -3.7724      0.00000
     88      -3.3776      0.00000
     89      -3.1526      0.00000
     90      -3.0562      0.00000
     91      -2.7940      0.00000
     92      -2.6038      0.00000
     93      -2.5299      0.00000
     94      -2.3951      0.00000
     95      -2.1495      0.00000
     96      -1.9971      0.00000
     97      -1.8595      0.00000
     98      -1.6302      0.00000
     99      -1.4836      0.00000
    100      -1.2329      0.00000
    101      -1.2202      0.00000
    102      -1.1249      0.00000
    103      -0.9807      0.00000
    104      -0.6814      0.00000
    105      -0.6296      0.00000
    106      -0.6031      0.00000
    107      -0.5757      0.00000
    108      -0.4817      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9898      2.00000
      2     -25.9290      2.00000
      3     -25.2048      2.00000
      4     -24.7156      2.00000
      5     -24.2258      2.00000
      6     -23.7170      2.00000
      7     -23.2169      2.00000
      8     -22.7158      2.00000
      9     -22.2139      2.00000
     10     -21.7129      2.00000
     11     -21.2102      2.00000
     12     -20.7095      2.00000
     13     -20.2176      2.00000
     14     -19.6702      2.00000
     15     -19.2964      2.00000
     16     -19.1261      2.00000
     17     -17.7941      2.00000
     18     -17.6720      2.00000
     19     -16.8364      2.00000
     20     -16.4245      2.00000
     21     -15.9059      2.00000
     22     -15.4036      2.00000
     23     -14.9034      2.00000
     24     -14.4021      2.00000
     25     -13.9004      2.00000
     26     -13.3993      2.00000
     27     -12.8971      2.00000
     28     -12.4873      2.00000
     29     -12.3955      2.00000
     30     -12.3681      2.00000
     31     -12.2668      2.00000
     32     -12.1502      2.00000
     33     -11.9003      2.00000
     34     -11.8388      2.00000
     35     -11.7200      2.00000
     36     -11.5172      2.00000
     37     -11.3770      2.00000
     38     -11.2735      2.00000
     39     -11.2197      2.00000
     40     -11.0305      2.00000
     41     -10.8880      2.00000
     42     -10.7611      2.00000
     43     -10.6830      2.00000
     44     -10.5739      2.00000
     45     -10.5185      2.00000
     46     -10.2609      2.00000
     47     -10.1871      2.00000
     48     -10.0169      2.00000
     49      -9.7563      2.00000
     50      -9.6851      2.00000
     51      -9.5148      2.00000
     52      -9.2547      2.00000
     53      -9.1828      2.00000
     54      -9.0134      2.00000
     55      -8.7534      2.00000
     56      -8.6817      2.00000
     57      -8.5119      2.00000
     58      -8.2518      2.00000
     59      -8.1802      2.00000
     60      -8.0107      2.00000
     61      -7.7507      2.00000
     62      -7.6788      2.00000
     63      -7.5093      2.00000
     64      -7.2476      2.00000
     65      -7.1767      2.00000
     66      -7.0056      2.00000
     67      -6.7477      2.00000
     68      -6.6757      2.00000
     69      -6.5032      2.00000
     70      -6.2517      2.00000
     71      -6.1749      2.00000
     72      -5.9846      2.00000
     73      -5.7139      2.00000
     74      -5.6445      2.00000
     75      -5.3015      2.00000
     76      -5.2287      2.00000
     77      -5.1236      2.00000
     78      -4.8590      2.00000
     79      -4.7960      2.00000
     80      -4.7460      2.11848
     81      -4.5989     -0.09461
     82      -4.3064      0.00000
     83      -4.0936      0.00000
     84      -4.0341      0.00000
     85      -3.8741      0.00000
     86      -3.5873      0.00000
     87      -3.3167      0.00000
     88      -3.1990      0.00000
     89      -3.1249      0.00000
     90      -2.8192      0.00000
     91      -2.7246      0.00000
     92      -2.5947      0.00000
     93      -2.4644      0.00000
     94      -2.2393      0.00000
     95      -2.1315      0.00000
     96      -2.0531      0.00000
     97      -2.0257      0.00000
     98      -1.8663      0.00000
     99      -1.6705      0.00000
    100      -1.6162      0.00000
    101      -1.5422      0.00000
    102      -1.4289      0.00000
    103      -1.3074      0.00000
    104      -1.1327      0.00000
    105      -1.1186      0.00000
    106      -1.0569      0.00000
    107      -1.0401      0.00000
    108      -0.8008      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9765      2.00000
      2     -25.9412      2.00000
      3     -25.2043      2.00000
      4     -24.7155      2.00000
      5     -24.2257      2.00000
      6     -23.7169      2.00000
      7     -23.2169      2.00000
      8     -22.7157      2.00000
      9     -22.2139      2.00000
     10     -21.7128      2.00000
     11     -21.2101      2.00000
     12     -20.7094      2.00000
     13     -20.2177      2.00000
     14     -19.6696      2.00000
     15     -19.2952      2.00000
     16     -19.1290      2.00000
     17     -17.7940      2.00000
     18     -17.6792      2.00000
     19     -16.8455      2.00000
     20     -16.4340      2.00000
     21     -15.9152      2.00000
     22     -15.4129      2.00000
     23     -14.9126      2.00000
     24     -14.4113      2.00000
     25     -13.9096      2.00000
     26     -13.4085      2.00000
     27     -12.9063      2.00000
     28     -12.5003      2.00000
     29     -12.4049      2.00000
     30     -12.4007      2.00000
     31     -12.1862      2.00000
     32     -12.0296      2.00000
     33     -11.9096      2.00000
     34     -11.8368      2.00000
     35     -11.7606      2.00000
     36     -11.5335      2.00000
     37     -11.3864      2.00000
     38     -11.2940      2.00000
     39     -11.1471      2.00000
     40     -11.0386      2.00000
     41     -10.8969      2.00000
     42     -10.7666      2.00000
     43     -10.6351      2.00000
     44     -10.5823      2.00000
     45     -10.5302      2.00000
     46     -10.2708      2.00000
     47     -10.1425      2.00000
     48     -10.0293      2.00000
     49      -9.7651      2.00000
     50      -9.6369      2.00000
     51      -9.5269      2.00000
     52      -9.2635      2.00000
     53      -9.1359      2.00000
     54      -9.0256      2.00000
     55      -8.7623      2.00000
     56      -8.6348      2.00000
     57      -8.5241      2.00000
     58      -8.2606      2.00000
     59      -8.1331      2.00000
     60      -8.0228      2.00000
     61      -7.7598      2.00000
     62      -7.6319      2.00000
     63      -7.5212      2.00000
     64      -7.2561      2.00000
     65      -7.1296      2.00000
     66      -7.0179      2.00000
     67      -6.7558      2.00000
     68      -6.6287      2.00000
     69      -6.5171      2.00000
     70      -6.2623      2.00000
     71      -6.1324      2.00000
     72      -6.0014      2.00000
     73      -5.7060      2.00000
     74      -5.6007      2.00000
     75      -5.3330      2.00000
     76      -5.2356      2.00000
     77      -5.1387      2.00000
     78      -4.8570      2.00000
     79      -4.7962      2.00000
     80      -4.7507      2.02661
     81      -4.7069      0.09508
     82      -4.2732      0.00000
     83      -4.0840      0.00000
     84      -3.9310      0.00000
     85      -3.2863      0.00000
     86      -3.2254      0.00000
     87      -3.2183      0.00000
     88      -3.0894      0.00000
     89      -3.0440      0.00000
     90      -2.7521      0.00000
     91      -2.6739      0.00000
     92      -2.6109      0.00000
     93      -2.4734      0.00000
     94      -2.3746      0.00000
     95      -2.3592      0.00000
     96      -2.2787      0.00000
     97      -2.2101      0.00000
     98      -2.1121      0.00000
     99      -1.9906      0.00000
    100      -1.8295      0.00000
    101      -1.6897      0.00000
    102      -1.6534      0.00000
    103      -1.6089      0.00000
    104      -1.5024      0.00000
    105      -1.3247      0.00000
    106      -1.1964      0.00000
    107      -1.1451      0.00000
    108      -1.1036      0.00000

 k-point     8 :      -0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.9905      2.00000
      2     -25.9287      2.00000
      3     -25.2047      2.00000
      4     -24.7157      2.00000
      5     -24.2257      2.00000
      6     -23.7170      2.00000
      7     -23.2169      2.00000
      8     -22.7158      2.00000
      9     -22.2139      2.00000
     10     -21.7129      2.00000
     11     -21.2102      2.00000
     12     -20.7095      2.00000
     13     -20.2176      2.00000
     14     -19.6702      2.00000
     15     -19.2961      2.00000
     16     -19.1262      2.00000
     17     -17.7866      2.00000
     18     -17.6738      2.00000
     19     -16.8449      2.00000
     20     -16.4325      2.00000
     21     -15.9153      2.00000
     22     -15.4121      2.00000
     23     -14.9119      2.00000
     24     -14.4106      2.00000
     25     -13.9089      2.00000
     26     -13.4078      2.00000
     27     -12.9055      2.00000
     28     -12.5282      2.00000
     29     -12.4040      2.00000
     30     -12.3783      2.00000
     31     -12.1296      2.00000
     32     -11.9927      2.00000
     33     -11.9089      2.00000
     34     -11.8719      2.00000
     35     -11.7881      2.00000
     36     -11.5289      2.00000
     37     -11.3843      2.00000
     38     -11.3047      2.00000
     39     -11.1383      2.00000
     40     -11.0395      2.00000
     41     -10.9017      2.00000
     42     -10.7665      2.00000
     43     -10.6365      2.00000
     44     -10.5870      2.00000
     45     -10.5264      2.00000
     46     -10.2772      2.00000
     47     -10.1438      2.00000
     48     -10.0275      2.00000
     49      -9.7689      2.00000
     50      -9.6374      2.00000
     51      -9.5248      2.00000
     52      -9.2675      2.00000
     53      -9.1367      2.00000
     54      -9.0234      2.00000
     55      -8.7665      2.00000
     56      -8.6356      2.00000
     57      -8.5220      2.00000
     58      -8.2647      2.00000
     59      -8.1339      2.00000
     60      -8.0205      2.00000
     61      -7.7639      2.00000
     62      -7.6327      2.00000
     63      -7.5189      2.00000
     64      -7.2600      2.00000
     65      -7.1303      2.00000
     66      -7.0157      2.00000
     67      -6.7588      2.00000
     68      -6.6294      2.00000
     69      -6.5138      2.00000
     70      -6.2676      2.00000
     71      -6.1335      2.00000
     72      -6.0021      2.00000
     73      -5.7040      2.00000
     74      -5.6001      2.00000
     75      -5.3429      2.00000
     76      -5.2295      2.00000
     77      -5.1500      2.00000
     78      -4.8661      2.00000
     79      -4.8143      2.00000
     80      -4.7544      2.00000
     81      -4.7287      0.44411
     82      -4.3193      0.00000
     83      -4.1155      0.00000
     84      -4.1121      0.00000
     85      -4.0170      0.00000
     86      -3.6441      0.00000
     87      -3.3669      0.00000
     88      -3.2443      0.00000
     89      -3.1252      0.00000
     90      -2.8385      0.00000
     91      -2.7164      0.00000
     92      -2.6606      0.00000
     93      -2.4162      0.00000
     94      -2.2466      0.00000
     95      -2.2334      0.00000
     96      -2.1645      0.00000
     97      -2.1351      0.00000
     98      -1.7548      0.00000
     99      -1.6894      0.00000
    100      -1.6844      0.00000
    101      -1.6256      0.00000
    102      -1.5303      0.00000
    103      -1.3831      0.00000
    104      -1.1923      0.00000
    105      -1.1555      0.00000
    106      -1.1273      0.00000
    107      -0.9811      0.00000
    108      -0.8384      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9863      2.00000
      2     -25.9333      2.00000
      3     -25.2047      2.00000
      4     -24.7159      2.00000
      5     -24.2260      2.00000
      6     -23.7172      2.00000
      7     -23.2171      2.00000
      8     -22.7160      2.00000
      9     -22.2141      2.00000
     10     -21.7131      2.00000
     11     -21.2104      2.00000
     12     -20.7097      2.00000
     13     -20.2179      2.00000
     14     -19.6703      2.00000
     15     -19.2959      2.00000
     16     -19.1270      2.00000
     17     -17.7832      2.00000
     18     -17.6704      2.00000
     19     -16.8427      2.00000
     20     -16.4306      2.00000
     21     -15.9150      2.00000
     22     -15.4114      2.00000
     23     -14.9114      2.00000
     24     -14.4101      2.00000
     25     -13.9084      2.00000
     26     -13.4073      2.00000
     27     -12.9050      2.00000
     28     -12.5405      2.00000
     29     -12.4097      2.00000
     30     -12.4033      2.00000
     31     -12.1199      2.00000
     32     -12.0104      2.00000
     33     -11.9083      2.00000
     34     -11.8495      2.00000
     35     -11.7620      2.00000
     36     -11.5492      2.00000
     37     -11.3828      2.00000
     38     -11.2794      2.00000
     39     -11.1358      2.00000
     40     -11.0615      2.00000
     41     -10.9038      2.00000
     42     -10.7495      2.00000
     43     -10.6282      2.00000
     44     -10.5915      2.00000
     45     -10.5468      2.00000
     46     -10.2562      2.00000
     47     -10.1362      2.00000
     48     -10.0480      2.00000
     49      -9.7500      2.00000
     50      -9.6302      2.00000
     51      -9.5447      2.00000
     52      -9.2482      2.00000
     53      -9.1293      2.00000
     54      -9.0435      2.00000
     55      -8.7472      2.00000
     56      -8.6282      2.00000
     57      -8.5421      2.00000
     58      -8.2455      2.00000
     59      -8.1265      2.00000
     60      -8.0407      2.00000
     61      -7.7446      2.00000
     62      -7.6253      2.00000
     63      -7.5395      2.00000
     64      -7.2410      2.00000
     65      -7.1229      2.00000
     66      -7.0374      2.00000
     67      -6.7393      2.00000
     68      -6.6221      2.00000
     69      -6.5336      2.00000
     70      -6.2462      2.00000
     71      -6.1265      2.00000
     72      -6.0180      2.00000
     73      -5.6915      2.00000
     74      -5.5946      2.00000
     75      -5.3685      2.00000
     76      -5.1969      2.00000
     77      -5.1449      2.00000
     78      -4.8667      2.00000
     79      -4.8065      2.00000
     80      -4.7805      2.00000
     81      -4.7483      1.49013
     82      -4.3274      0.00000
     83      -4.2053      0.00000
     84      -3.9663      0.00000
     85      -3.9399      0.00000
     86      -3.5746      0.00000
     87      -3.2572      0.00000
     88      -3.2525      0.00000
     89      -3.1558      0.00000
     90      -3.0004      0.00000
     91      -2.8577      0.00000
     92      -2.7291      0.00000
     93      -2.6282      0.00000
     94      -2.5402      0.00000
     95      -2.2690      0.00000
     96      -2.2551      0.00000
     97      -2.1165      0.00000
     98      -2.0780      0.00000
     99      -1.9150      0.00000
    100      -1.7406      0.00000
    101      -1.6318      0.00000
    102      -1.5822      0.00000
    103      -1.3997      0.00000
    104      -1.2482      0.00000
    105      -1.0859      0.00000
    106      -1.0224      0.00000
    107      -0.7957      0.00000
    108      -0.7411      0.00000

 k-point    10 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.9905      2.00000
      2     -25.9292      2.00000
      3     -25.2050      2.00000
      4     -24.7159      2.00000
      5     -24.2260      2.00000
      6     -23.7172      2.00000
      7     -23.2172      2.00000
      8     -22.7160      2.00000
      9     -22.2142      2.00000
     10     -21.7131      2.00000
     11     -21.2104      2.00000
     12     -20.7097      2.00000
     13     -20.2179      2.00000
     14     -19.6706      2.00000
     15     -19.2964      2.00000
     16     -19.1261      2.00000
     17     -17.7876      2.00000
     18     -17.6664      2.00000
     19     -16.8342      2.00000
     20     -16.4225      2.00000
     21     -15.9057      2.00000
     22     -15.4026      2.00000
     23     -14.9026      2.00000
     24     -14.4013      2.00000
     25     -13.8996      2.00000
     26     -13.3984      2.00000
     27     -12.8962      2.00000
     28     -12.5205      2.00000
     29     -12.3948      2.00000
     30     -12.3833      2.00000
     31     -12.2216      2.00000
     32     -12.1597      2.00000
     33     -11.8995      2.00000
     34     -11.8233      2.00000
     35     -11.7175      2.00000
     36     -11.5249      2.00000
     37     -11.3748      2.00000
     38     -11.2781      2.00000
     39     -11.2052      2.00000
     40     -11.0443      2.00000
     41     -10.8921      2.00000
     42     -10.7497      2.00000
     43     -10.6756      2.00000
     44     -10.5795      2.00000
     45     -10.5300      2.00000
     46     -10.2523      2.00000
     47     -10.1786      2.00000
     48     -10.0293      2.00000
     49      -9.7478      2.00000
     50      -9.6764      2.00000
     51      -9.5270      2.00000
     52      -9.2459      2.00000
     53      -9.1742      2.00000
     54      -9.0256      2.00000
     55      -8.7447      2.00000
     56      -8.6731      2.00000
     57      -8.5242      2.00000
     58      -8.2431      2.00000
     59      -8.1716      2.00000
     60      -8.0229      2.00000
     61      -7.7420      2.00000
     62      -7.6702      2.00000
     63      -7.5216      2.00000
     64      -7.2391      2.00000
     65      -7.1680      2.00000
     66      -7.0190      2.00000
     67      -6.7378      2.00000
     68      -6.6677      2.00000
     69      -6.5156      2.00000
     70      -6.2415      2.00000
     71      -6.1668      2.00000
     72      -5.9956      2.00000
     73      -5.7065      2.00000
     74      -5.6382      2.00000
     75      -5.3197      2.00000
     76      -5.1931      2.00000
     77      -5.1443      2.00000
     78      -4.8629      2.00000
     79      -4.7922      2.00000
     80      -4.7315      1.45017
     81      -4.6268     -0.10370
     82      -4.3240      0.00000
     83      -4.1678      0.00000
     84      -4.1437      0.00000
     85      -3.8597      0.00000
     86      -3.7177      0.00000
     87      -3.4152      0.00000
     88      -3.2320      0.00000
     89      -3.1446      0.00000
     90      -2.9156      0.00000
     91      -2.7438      0.00000
     92      -2.6339      0.00000
     93      -2.4428      0.00000
     94      -2.3061      0.00000
     95      -2.1594      0.00000
     96      -2.1585      0.00000
     97      -2.0725      0.00000
     98      -1.7698      0.00000
     99      -1.7555      0.00000
    100      -1.6354      0.00000
    101      -1.5759      0.00000
    102      -1.5403      0.00000
    103      -1.3853      0.00000
    104      -1.1446      0.00000
    105      -1.1092      0.00000
    106      -1.0579      0.00000
    107      -0.9821      0.00000
    108      -0.8499      0.00000

 k-point    11 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -25.9855      2.00000
      2     -25.9332      2.00000
      3     -25.2049      2.00000
      4     -24.7158      2.00000
      5     -24.2260      2.00000
      6     -23.7172      2.00000
      7     -23.2171      2.00000
      8     -22.7160      2.00000
      9     -22.2141      2.00000
     10     -21.7131      2.00000
     11     -21.2104      2.00000
     12     -20.7097      2.00000
     13     -20.2178      2.00000
     14     -19.6704      2.00000
     15     -19.2961      2.00000
     16     -19.1272      2.00000
     17     -17.7945      2.00000
     18     -17.6670      2.00000
     19     -16.8300      2.00000
     20     -16.4186      2.00000
     21     -15.8997      2.00000
     22     -15.3976      2.00000
     23     -14.8973      2.00000
     24     -14.3960      2.00000
     25     -13.8943      2.00000
     26     -13.3931      2.00000
     27     -12.8909      2.00000
     28     -12.4340      2.00000
     29     -12.4127      2.00000
     30     -12.3893      2.00000
     31     -12.3668      2.00000
     32     -12.2109      2.00000
     33     -11.8943      2.00000
     34     -11.7932      2.00000
     35     -11.7104      2.00000
     36     -11.4869      2.00000
     37     -11.3711      2.00000
     38     -11.2989      2.00000
     39     -11.2559      2.00000
     40     -11.0166      2.00000
     41     -10.8816      2.00000
     42     -10.7672      2.00000
     43     -10.7016      2.00000
     44     -10.5683      2.00000
     45     -10.5041      2.00000
     46     -10.2649      2.00000
     47     -10.2046      2.00000
     48     -10.0015      2.00000
     49      -9.7632      2.00000
     50      -9.7034      2.00000
     51      -9.5004      2.00000
     52      -9.2606      2.00000
     53      -9.2006      2.00000
     54      -8.9988      2.00000
     55      -8.7594      2.00000
     56      -8.6995      2.00000
     57      -8.4972      2.00000
     58      -8.2580      2.00000
     59      -8.1981      2.00000
     60      -7.9961      2.00000
     61      -7.7565      2.00000
     62      -7.6968      2.00000
     63      -7.4944      2.00000
     64      -7.2544      2.00000
     65      -7.1943      2.00000
     66      -6.9907      2.00000
     67      -6.7539      2.00000
     68      -6.6937      2.00000
     69      -6.4889      2.00000
     70      -6.2522      2.00000
     71      -6.1940      2.00000
     72      -5.9643      2.00000
     73      -5.7366      2.00000
     74      -5.6492      2.00000
     75      -5.2497      2.00000
     76      -5.2119      2.00000
     77      -5.1585      2.00000
     78      -4.8561      2.00000
     79      -4.7742      2.00000
     80      -4.7231      0.06721
     81      -4.3971      0.00000
     82      -4.2896      0.00000
     83      -4.1025      0.00000
     84      -3.8626      0.00000
     85      -3.8306      0.00000
     86      -3.7131      0.00000
     87      -3.2382      0.00000
     88      -3.1074      0.00000
     89      -3.0776      0.00000
     90      -2.9563      0.00000
     91      -2.7666      0.00000
     92      -2.7132      0.00000
     93      -2.5802      0.00000
     94      -2.5013      0.00000
     95      -2.1876      0.00000
     96      -2.1080      0.00000
     97      -2.0517      0.00000
     98      -1.9880      0.00000
     99      -1.7658      0.00000
    100      -1.6219      0.00000
    101      -1.4824      0.00000
    102      -1.4457      0.00000
    103      -1.1769      0.00000
    104      -1.1127      0.00000
    105      -0.9776      0.00000
    106      -0.8584      0.00000
    107      -0.7443      0.00000
    108      -0.6754      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9766      2.00000
      2     -25.9415      2.00000
      3     -25.2046      2.00000
      4     -24.7158      2.00000
      5     -24.2260      2.00000
      6     -23.7171      2.00000
      7     -23.2171      2.00000
      8     -22.7159      2.00000
      9     -22.2141      2.00000
     10     -21.7131      2.00000
     11     -21.2103      2.00000
     12     -20.7096      2.00000
     13     -20.2179      2.00000
     14     -19.6700      2.00000
     15     -19.2953      2.00000
     16     -19.1290      2.00000
     17     -17.7944      2.00000
     18     -17.6715      2.00000
     19     -16.8357      2.00000
     20     -16.4246      2.00000
     21     -15.9055      2.00000
     22     -15.4034      2.00000
     23     -14.9030      2.00000
     24     -14.4017      2.00000
     25     -13.9000      2.00000
     26     -13.3989      2.00000
     27     -12.8967      2.00000
     28     -12.4946      2.00000
     29     -12.3951      2.00000
     30     -12.3871      2.00000
     31     -12.2786      2.00000
     32     -12.1931      2.00000
     33     -11.9001      2.00000
     34     -11.7857      2.00000
     35     -11.7148      2.00000
     36     -11.5085      2.00000
     37     -11.3769      2.00000
     38     -11.2935      2.00000
     39     -11.2205      2.00000
     40     -11.0265      2.00000
     41     -10.8871      2.00000
     42     -10.7561      2.00000
     43     -10.6823      2.00000
     44     -10.5736      2.00000
     45     -10.5160      2.00000
     46     -10.2567      2.00000
     47     -10.1856      2.00000
     48     -10.0139      2.00000
     49      -9.7538      2.00000
     50      -9.6840      2.00000
     51      -9.5126      2.00000
     52      -9.2511      2.00000
     53      -9.1817      2.00000
     54      -9.0110      2.00000
     55      -8.7501      2.00000
     56      -8.6805      2.00000
     57      -8.5094      2.00000
     58      -8.2485      2.00000
     59      -8.1791      2.00000
     60      -8.0082      2.00000
     61      -7.7474      2.00000
     62      -7.6776      2.00000
     63      -7.5064      2.00000
     64      -7.2445      2.00000
     65      -7.1757      2.00000
     66      -7.0031      2.00000
     67      -6.7439      2.00000
     68      -6.6749      2.00000
     69      -6.5024      2.00000
     70      -6.2471      2.00000
     71      -6.1735      2.00000
     72      -5.9813      2.00000
     73      -5.7065      2.00000
     74      -5.6447      2.00000
     75      -5.2985      2.00000
     76      -5.2157      2.00000
     77      -5.1288      2.00000
     78      -4.8558      2.00000
     79      -4.7752      2.00000
     80      -4.7296      0.93210
     81      -4.4976      0.00000
     82      -4.2984      0.00000
     83      -4.0691      0.00000
     84      -3.9021      0.00000
     85      -3.4599      0.00000
     86      -3.3041      0.00000
     87      -3.2035      0.00000
     88      -3.1212      0.00000
     89      -3.0607      0.00000
     90      -2.9004      0.00000
     91      -2.6905      0.00000
     92      -2.6040      0.00000
     93      -2.5644      0.00000
     94      -2.4020      0.00000
     95      -2.2347      0.00000
     96      -2.2313      0.00000
     97      -2.1347      0.00000
     98      -2.0799      0.00000
     99      -2.0394      0.00000
    100      -1.7986      0.00000
    101      -1.6555      0.00000
    102      -1.6236      0.00000
    103      -1.5582      0.00000
    104      -1.4887      0.00000
    105      -1.3985      0.00000
    106      -1.1251      0.00000
    107      -1.0640      0.00000
    108      -1.0022      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.9771      2.00000
      2     -25.9415      2.00000
      3     -25.2045      2.00000
      4     -24.7158      2.00000
      5     -24.2260      2.00000
      6     -23.7171      2.00000
      7     -23.2171      2.00000
      8     -22.7159      2.00000
      9     -22.2141      2.00000
     10     -21.7131      2.00000
     11     -21.2103      2.00000
     12     -20.7096      2.00000
     13     -20.2179      2.00000
     14     -19.6700      2.00000
     15     -19.2952      2.00000
     16     -19.1289      2.00000
     17     -17.7875      2.00000
     18     -17.6736      2.00000
     19     -16.8434      2.00000
     20     -16.4319      2.00000
     21     -15.9149      2.00000
     22     -15.4119      2.00000
     23     -14.9117      2.00000
     24     -14.4104      2.00000
     25     -13.9087      2.00000
     26     -13.4076      2.00000
     27     -12.9053      2.00000
     28     -12.5196      2.00000
     29     -12.4183      2.00000
     30     -12.4037      2.00000
     31     -12.1718      2.00000
     32     -12.0284      2.00000
     33     -11.9087      2.00000
     34     -11.8211      2.00000
     35     -11.7510      2.00000
     36     -11.5380      2.00000
     37     -11.3841      2.00000
     38     -11.2945      2.00000
     39     -11.1379      2.00000
     40     -11.0529      2.00000
     41     -10.9009      2.00000
     42     -10.7552      2.00000
     43     -10.6284      2.00000
     44     -10.5878      2.00000
     45     -10.5407      2.00000
     46     -10.2610      2.00000
     47     -10.1360      2.00000
     48     -10.0406      2.00000
     49      -9.7557      2.00000
     50      -9.6304      2.00000
     51      -9.5382      2.00000
     52      -9.2535      2.00000
     53      -9.1294      2.00000
     54      -9.0368      2.00000
     55      -8.7525      2.00000
     56      -8.6283      2.00000
     57      -8.5353      2.00000
     58      -8.2509      2.00000
     59      -8.1266      2.00000
     60      -8.0340      2.00000
     61      -7.7499      2.00000
     62      -7.6254      2.00000
     63      -7.5325      2.00000
     64      -7.2464      2.00000
     65      -7.1231      2.00000
     66      -7.0301      2.00000
     67      -6.7451      2.00000
     68      -6.6223      2.00000
     69      -6.5283      2.00000
     70      -6.2511      2.00000
     71      -6.1261      2.00000
     72      -6.0123      2.00000
     73      -5.6974      2.00000
     74      -5.5934      2.00000
     75      -5.3553      2.00000
     76      -5.2062      2.00000
     77      -5.1413      2.00000
     78      -4.8621      2.00000
     79      -4.7965      2.00000
     80      -4.7420      2.12057
     81      -4.7173      0.13323
     82      -4.3057      0.00000
     83      -4.1529      0.00000
     84      -3.9649      0.00000
     85      -3.3824      0.00000
     86      -3.3597      0.00000
     87      -3.3288      0.00000
     88      -3.2819      0.00000
     89      -3.0833      0.00000
     90      -2.8907      0.00000
     91      -2.7201      0.00000
     92      -2.6433      0.00000
     93      -2.6282      0.00000
     94      -2.5603      0.00000
     95      -2.2538      0.00000
     96      -2.2239      0.00000
     97      -2.1616      0.00000
     98      -2.1076      0.00000
     99      -1.9245      0.00000
    100      -1.9187      0.00000
    101      -1.7197      0.00000
    102      -1.6691      0.00000
    103      -1.6069      0.00000
    104      -1.3412      0.00000
    105      -1.2209      0.00000
    106      -1.2060      0.00000
    107      -1.1199      0.00000
    108      -1.0587      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
 10.539  14.023   0.001  -0.001   0.002  -0.005   0.007  -0.010
 14.023  18.657   0.001  -0.002   0.003  -0.007   0.009  -0.013
  0.001   0.001  -4.615   0.007  -0.009   9.024  -0.011   0.013
 -0.001  -0.002   0.007  -4.622   0.014  -0.011   9.035  -0.022
  0.002   0.003  -0.009   0.014  -4.628   0.013  -0.022   9.044
 -0.005  -0.007   9.024  -0.011   0.013 -19.798   0.016  -0.020
  0.007   0.009  -0.011   9.035  -0.022   0.016 -19.815   0.033
 -0.010  -0.013   0.013  -0.022   9.044  -0.020   0.033 -19.829
 total augmentation occupancy for first ion, spin component:           1
  8.578  -3.848   0.434  -0.679   0.873   0.081  -0.128   0.162
 -3.848   1.847  -0.269   0.418  -0.541  -0.049   0.077  -0.098
  0.434  -0.269   1.348  -0.234   0.292   0.095  -0.037   0.045
 -0.679   0.418  -0.234   1.588  -0.472  -0.037   0.133  -0.074
  0.873  -0.541   0.292  -0.472   1.795   0.045  -0.074   0.164
  0.081  -0.049   0.095  -0.037   0.045   0.008  -0.005   0.007
 -0.128   0.077  -0.037   0.133  -0.074  -0.005   0.013  -0.011
  0.162  -0.098   0.045  -0.074   0.164   0.007  -0.011   0.018


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


    CHARGE:  cpu time      5.0304: real time      5.0672
    FORLOC:  cpu time      0.3997: real time      0.4016
    FORNL :  cpu time     10.2794: real time     10.3732
    STRESS:  cpu time     49.3513: real time     49.7829
    FORCOR:  cpu time      1.7233: real time      1.7314
    FORHAR:  cpu time      0.7634: real time      0.7671
    MIXING:  cpu time      0.0634: real time      0.0636
    OFIELD:  cpu time      0.0002: real time      0.0004

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -2.97328

 E6    (eV) :    -2.2181
 E8    (eV) :    -0.7552
 % E8        : 25.40
    FORVDW:  cpu time      0.2479: real time      0.2490

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    56.53956    56.53956    56.53956
  Ewald  167470.66349165656.43403************  1261.77563  -973.47656 -2082.88318
  Hartree168361.73475167881.48703************   361.59630  -264.46223  -607.20038
  E(xc)    -613.72850  -622.82705  -618.04977     6.11968    -4.80323    -9.97643
  Local  ************************333291.39584 -1480.57266  1121.42625  2453.84577
  n-local  -267.63707  -232.62884  -251.62348   -22.88660    18.11464    36.45931
  augment     8.82931     8.98866     8.86903    -0.10358     0.14025     0.29007
  Kinetic  2545.44288  2734.66550  2633.27278  -124.59368   102.13087   207.48494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.54341    -3.69623    -3.27913     0.13109    -0.06655    -0.20340
  -------------------------------------------------------------------------------------
  Total       3.09569     1.00873     1.82255     1.46617    -0.99657    -2.18330
  in kB       2.46040     0.80172     1.44853     1.16529    -0.79205    -1.73525
  external pressure =        1.57 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2015.87
      direct lattice vectors                 reciprocal lattice vectors
     5.846349083  0.000000000  0.000000000     0.171046919 -0.094524946  0.154044925
     3.084046089  5.580712892  0.000000000     0.000000000  0.179188577  0.109953577
   -76.595912855-37.912919641 61.785730871     0.000000000  0.000000000  0.016184967

  length of vectors
     5.846349083  6.376181981105.459944439     0.248841019  0.210234001  0.016184967


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+03 0.526E+02 -.108E+04   -.107E+03 -.544E+02 0.108E+04   0.332E+01 0.167E+01 -.235E+01   -.482E-02 -.215E-02 0.254E+00
   0.975E+02 0.482E+02 -.488E+03   -.102E+03 -.503E+02 0.491E+03   0.446E+01 0.220E+01 -.346E+01   -.571E-03 -.247E-04 0.313E+00
   0.948E+02 0.434E+02 -.946E+03   -.992E+02 -.456E+02 0.950E+03   0.455E+01 0.225E+01 -.337E+01   -.221E-03 -.257E-02 0.294E+00
   0.975E+02 0.483E+02 -.337E+03   -.102E+03 -.504E+02 0.341E+03   0.446E+01 0.220E+01 -.346E+01   -.804E-03 -.388E-03 0.312E+00
   0.975E+02 0.483E+02 0.114E+03   -.102E+03 -.504E+02 -.110E+03   0.446E+01 0.220E+01 -.346E+01   0.143E-03 0.507E-04 0.310E+00
   0.975E+02 0.483E+02 -.365E+02   -.102E+03 -.504E+02 0.402E+02   0.446E+01 0.220E+01 -.346E+01   0.286E-03 0.146E-03 0.310E+00
   0.976E+02 0.482E+02 0.415E+03   -.102E+03 -.503E+02 -.411E+03   0.446E+01 0.220E+01 -.345E+01   -.680E-03 0.248E-03 0.313E+00
   0.975E+02 0.483E+02 -.187E+03   -.102E+03 -.504E+02 0.191E+03   0.446E+01 0.220E+01 -.346E+01   0.309E-03 0.146E-03 0.310E+00
   0.975E+02 0.483E+02 0.264E+03   -.102E+03 -.504E+02 -.261E+03   0.446E+01 0.220E+01 -.346E+01   0.186E-03 0.666E-04 0.310E+00
   0.970E+02 0.500E+02 0.720E+03   -.101E+03 -.521E+02 -.716E+03   0.448E+01 0.223E+01 -.342E+01   0.242E-02 -.231E-02 0.276E+00
   0.977E+02 0.490E+02 -.787E+03   -.102E+03 -.511E+02 0.791E+03   0.440E+01 0.217E+01 -.342E+01   0.591E-03 0.226E-02 0.311E+00
   0.976E+02 0.484E+02 -.638E+03   -.102E+03 -.504E+02 0.642E+03   0.447E+01 0.221E+01 -.345E+01   -.553E-03 -.806E-03 0.312E+00
   0.975E+02 0.453E+02 0.861E+03   -.102E+03 -.475E+02 -.857E+03   0.429E+01 0.215E+01 -.321E+01   -.782E-01 -.325E-01 0.248E+00
   0.976E+02 0.481E+02 0.564E+03   -.102E+03 -.502E+02 -.561E+03   0.447E+01 0.221E+01 -.347E+01   -.106E-02 -.107E-02 0.310E+00
   0.102E+03 0.521E+02 0.975E+03   -.107E+03 -.545E+02 -.971E+03   0.431E+01 0.210E+01 -.339E+01   -.163E+00 -.802E-01 0.154E+00
   0.107E+03 0.518E+02 -.117E+04   -.110E+03 -.536E+02 0.118E+04   0.238E+01 0.120E+01 -.175E+01   0.148E-01 0.108E-01 0.186E+00
   0.238E+02 0.118E+02 0.122E+03   -.280E+02 -.139E+02 -.119E+03   0.438E+01 0.217E+01 -.349E+01   0.534E-05 -.196E-03 0.775E-01
   0.338E+02 0.165E+02 -.291E+03   -.377E+02 -.185E+02 0.294E+03   0.433E+01 0.215E+01 -.342E+01   0.494E-04 -.343E-03 0.557E-01
   0.238E+02 0.118E+02 -.103E+03   -.280E+02 -.139E+02 0.107E+03   0.438E+01 0.217E+01 -.349E+01   -.569E-04 -.501E-04 0.779E-01
   0.238E+02 0.118E+02 0.947E+01   -.280E+02 -.139E+02 -.614E+01   0.438E+01 0.217E+01 -.349E+01   -.564E-04 -.313E-04 0.776E-01
   0.240E+02 0.112E+02 0.197E+03   -.282E+02 -.133E+02 -.193E+03   0.439E+01 0.217E+01 -.349E+01   -.107E-01 -.347E-02 0.730E-01
   0.346E+02 0.168E+02 -.305E+03   -.384E+02 -.186E+02 0.308E+03   0.429E+01 0.213E+01 -.341E+01   0.101E-01 0.560E-02 0.339E-01
   0.238E+02 0.118E+02 -.141E+03   -.280E+02 -.138E+02 0.144E+03   0.438E+01 0.217E+01 -.349E+01   -.450E-04 0.843E-04 0.782E-01
   0.238E+02 0.118E+02 -.281E+02   -.280E+02 -.139E+02 0.315E+02   0.438E+01 0.217E+01 -.349E+01   -.283E-04 -.149E-04 0.776E-01
   0.238E+02 0.118E+02 0.847E+02   -.280E+02 -.138E+02 -.813E+02   0.438E+01 0.217E+01 -.349E+01   -.226E-04 0.473E-04 0.778E-01
   0.238E+02 0.122E+02 -.216E+03   -.280E+02 -.143E+02 0.219E+03   0.438E+01 0.217E+01 -.349E+01   0.273E-03 0.835E-03 0.767E-01
   0.239E+02 0.118E+02 -.179E+03   -.281E+02 -.139E+02 0.182E+03   0.438E+01 0.217E+01 -.348E+01   -.188E-03 -.323E-03 0.781E-01
   0.238E+02 0.118E+02 -.657E+02   -.280E+02 -.139E+02 0.691E+02   0.438E+01 0.217E+01 -.349E+01   -.479E-04 -.225E-04 0.778E-01
   0.236E+02 0.119E+02 0.160E+03   -.277E+02 -.139E+02 -.157E+03   0.438E+01 0.217E+01 -.349E+01   0.129E-02 0.612E-03 0.760E-01
   0.268E+02 0.141E+02 0.231E+03   -.310E+02 -.162E+02 -.228E+03   0.439E+01 0.217E+01 -.351E+01   -.325E-01 -.171E-01 0.501E-01
   0.214E+02 0.948E+01 -.254E+03   -.256E+02 -.116E+02 0.258E+03   0.438E+01 0.217E+01 -.348E+01   -.313E-02 -.195E-02 0.714E-01
   0.238E+02 0.118E+02 0.471E+02   -.280E+02 -.139E+02 -.437E+02   0.438E+01 0.217E+01 -.349E+01   -.642E-05 0.129E-04 0.776E-01
   -.102E+03 -.503E+02 -.702E+03   0.130E+03 0.641E+02 0.679E+03   -.275E+02 -.136E+02 0.229E+02   0.161E-02 0.232E-02 0.389E+00
   -.101E+03 -.520E+02 -.896E+03   0.128E+03 0.658E+02 0.874E+03   -.273E+02 -.135E+02 0.229E+02   -.112E-02 -.308E-02 0.382E+00
   -.102E+03 -.503E+02 -.515E+03   0.130E+03 0.641E+02 0.492E+03   -.275E+02 -.136E+02 0.229E+02   0.140E-02 0.316E-03 0.389E+00
   -.102E+03 -.504E+02 0.237E+03   0.130E+03 0.642E+02 -.260E+03   -.275E+02 -.136E+02 0.229E+02   0.626E-04 0.453E-04 0.388E+00
   -.102E+03 -.504E+02 -.139E+03   0.130E+03 0.642E+02 0.116E+03   -.275E+02 -.136E+02 0.229E+02   0.730E-03 0.394E-03 0.388E+00
   -.102E+03 -.504E+02 0.493E+02   0.130E+03 0.642E+02 -.717E+02   -.275E+02 -.136E+02 0.229E+02   0.123E-03 0.732E-04 0.388E+00
   -.103E+03 -.471E+02 -.107E+04   0.131E+03 0.611E+02 0.105E+04   -.277E+02 -.137E+02 0.234E+02   -.647E-02 0.567E-03 0.352E+00
   -.102E+03 -.504E+02 0.425E+03   0.130E+03 0.642E+02 -.448E+03   -.275E+02 -.136E+02 0.229E+02   -.255E-03 -.152E-03 0.388E+00
   -.102E+03 -.503E+02 0.613E+03   0.130E+03 0.641E+02 -.636E+03   -.275E+02 -.136E+02 0.229E+02   -.393E-03 -.441E-03 0.389E+00
   -.102E+03 -.505E+02 0.801E+03   0.130E+03 0.643E+02 -.824E+03   -.275E+02 -.136E+02 0.229E+02   0.101E-03 0.148E-02 0.395E+00
   -.102E+03 -.515E+02 0.988E+03   0.130E+03 0.653E+02 -.101E+04   -.275E+02 -.136E+02 0.229E+02   -.211E-02 0.115E-02 0.385E+00
   -.977E+02 -.438E+02 0.119E+04   0.125E+03 0.575E+02 -.121E+04   -.273E+02 -.135E+02 0.230E+02   -.326E-02 -.630E-02 0.280E+00
   -.113E+03 -.577E+02 0.136E+04   0.144E+03 0.726E+02 -.138E+04   -.291E+02 -.144E+02 0.241E+02   0.211E-01 0.220E-01 0.108E+00
   -.117E+03 -.569E+02 0.146E+04   0.148E+03 0.723E+02 -.148E+04   -.299E+02 -.147E+02 0.249E+02   0.153E+00 0.226E-01 -.194E+00
   -.102E+03 -.504E+02 -.327E+03   0.130E+03 0.643E+02 0.304E+03   -.275E+02 -.136E+02 0.229E+02   0.826E-03 0.530E-03 0.389E+00
   -.110E+03 -.564E+02 -.122E+04   0.139E+03 0.706E+02 0.120E+04   -.272E+02 -.135E+02 0.225E+02   -.265E-01 -.693E-02 0.305E+00
 -----------------------------------------------------------------------------------------------
   0.320E+03 0.158E+03 -.250E+03   -.227E-12 0.398E-12 -.273E-11   -.305E+03 -.151E+03 0.262E+03   -.128E+00 -.901E-01 0.108E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -49.46641    -24.48455     39.90185        -0.368732     -0.207274      0.253502
    -43.29832    -21.43151     34.92639        -0.053484     -0.027761      0.131610
    -43.45919    -20.93093     38.65798        -0.155513     -0.081267      0.285665
    -37.29110    -17.87789     33.68252        -0.054329     -0.028423      0.131546
    -37.13023    -18.37847     29.95092        -0.054173     -0.028358      0.131876
    -34.20706    -16.35137     31.19479        -0.054185     -0.028342      0.131772
    -34.04618    -16.85195     27.46319        -0.055599     -0.028936      0.134559
    -40.21428    -19.90499     32.43866        -0.054037     -0.028317      0.131497
    -31.12301    -14.82485     28.70706        -0.053902     -0.028272      0.132228
    -30.96214    -15.32543     24.97546        -0.054108     -0.037630      0.104447
    -46.38237    -22.95803     37.41412        -0.066293     -0.033820      0.139997
    -40.37515    -19.40441     36.17025        -0.056198     -0.030162      0.131063
    -24.95492    -11.77181     23.73160        -0.562774     -0.284605      0.471032
    -28.03896    -13.29833     26.21933        -0.053818     -0.028257      0.134633
    -27.87809    -13.79891     22.48773        -0.910834     -0.441687      0.796141
    -46.54324    -22.45745     41.14572        -1.359670     -0.670963      1.227994
    -28.83239    -13.69106     26.85934        -0.087540     -0.045084     -0.533522
    -50.25984    -24.87727     40.54187         0.089287      0.042040     -0.613728
    -38.08453    -18.27062     34.32254        -0.084725     -0.044154     -0.536587
    -37.92366    -18.77119     30.59094        -0.085708     -0.044568     -0.535882
    -25.74835    -12.16454     24.37161        -0.101822     -0.048582     -0.521814
    -47.33667    -22.85018     41.78573         0.246521      0.122289     -0.754305
    -44.09175    -21.82423     35.56640        -0.086384     -0.044401     -0.535474
    -35.00048    -16.74410     31.83481        -0.085653     -0.044534     -0.535969
    -34.83961    -17.24467     28.10321        -0.085541     -0.044407     -0.535527
    -47.17580    -23.35075     38.05413        -0.049005     -0.021357     -0.559965
    -41.16858    -19.79714     36.81027        -0.093367     -0.050719     -0.533377
    -41.00771    -20.29771     33.07867        -0.086005     -0.044763     -0.535893
    -31.75557    -15.71815     25.61548        -0.079815     -0.043377     -0.546593
    -28.67152    -14.19163     23.12775        -0.158899     -0.083513     -0.488949
    -44.25262    -21.32366     39.29800        -0.160306     -0.077259     -0.482176
    -31.91644    -15.21758     29.34707        -0.085589     -0.044598     -0.536076
    -45.53991    -22.54103     36.73456         0.135690      0.067916      0.399449
    -42.61674    -20.51394     37.97842         0.289433      0.158266      0.295326
    -39.53269    -18.98742     35.49069         0.143269      0.075508      0.403234
    -33.36460    -15.93438     30.51523         0.139655      0.072795      0.404536
    -36.44865    -17.46090     33.00296         0.139650      0.072744      0.404279
    -39.37182    -19.48799     31.75909         0.139839      0.072905      0.404370
    -48.62396    -24.06755     39.22229         0.160030      0.095474      0.453176
    -36.28777    -17.96147     29.27136         0.139610      0.072690      0.404556
    -30.28055    -14.40786     28.02750         0.140614      0.073626      0.405469
    -33.20373    -16.43495     26.78363         0.138311      0.072458      0.407808
    -27.19651    -12.88134     25.53977         0.143364      0.070262      0.404982
    -30.11968    -14.90843     24.29590         0.186124      0.095970      0.388988
    -24.11246    -11.35482     23.05203         0.742731      0.372720     -0.069410
    -27.03564    -13.38191     21.80817         1.066102      0.525518     -0.387460
    -42.45587    -21.01451     34.24682         0.139742      0.072623      0.403131
    -45.70078    -22.04046     40.46615         1.118035      0.559585     -0.406159
 -----------------------------------------------------------------------------------
    total drift:                               14.353587      7.105086     22.146748


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -319.58869664 eV

  energy  without entropy=     -319.58869664  energy(sigma->0) =     -319.58869664
 


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


    POTLOK:  cpu time      1.5242: real time      1.5332


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


 writing wavefunctions
     LOOP+:  cpu time   1059.2880: real time   1068.4873
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.731219;  160.000000 electrons
         Band energy:-0.199538E+04;  BLOECHL correction:   -0.006263

 total amount of memory used by VASP MPI-rank0   583807. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     101040. kBytes
   fftplans  :     100352. kBytes
   grid      :     178059. kBytes
   one-center:         36. kBytes
   wavefun   :     174320. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1155.247
                            User time (sec):     1082.595
                          System time (sec):       72.652
                         Elapsed time (sec):     1165.467
  
                   Maximum memory used (kb):     1020616.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       289792
                          Major page faults:          121
                 Voluntary context switches:         1373
