 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.27  09:15:25
 running   64 mpi-ranks, on    2 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   2 cores,   16 groups


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


 INCAR:
   NPAR = 16
   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 = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 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  0.732-  43 1.09  89 1.16
   2  0.500  0.500  0.717-  46 1.09  69 1.16
   3  0.000  0.000  0.671-  48 1.09  65 1.16
   4  0.000  0.000  0.397-  54 1.09  82 1.16
   5  0.000  0.000  0.580-  52 1.09  94 1.16
   6  0.000  0.000  0.428-  59 1.09  84 1.16
   7  0.500  0.500  0.473-  60 1.09  87 1.16
   8  0.000  0.000  0.458-  63 1.09  86 1.16
   9  0.500  0.500  0.504-  45 1.09  72 1.16
  10  0.500  0.500  0.412-  51 1.09  83 1.16
  11  0.500  0.500  0.686-  61 1.09  67 1.16
  12  0.000  0.000  0.488-  35 1.09  88 1.16
  13  0.500  0.500  0.534-  36 1.09  91 1.16
  14  0.000  0.000  0.610-  42 1.09  95 1.16
  15  0.500  0.500  0.656-  41 1.09  66 1.16
  16  0.000  0.000  0.519-  39 1.09  90 1.16
  17  0.500  0.500  0.565-  40 1.09  93 1.16
  18  0.000  0.000  0.549-  53 1.09  92 1.16
  19  0.500  0.500  0.595-  64 1.09  73 1.16
  20  0.000  0.000  0.641-  62 1.09  70 1.16
  21  0.000  0.000  0.367-  50 1.09  80 1.16
  22  0.500  0.500  0.443-  55 1.09  85 1.16
  23  0.000  0.000  0.306-  58 1.09  76 1.16
  24  0.500  0.500  0.291-  38 1.09  75 1.16
  25  0.500  0.500  0.747-  37 1.09  96 1.16
  26  0.500  0.500  0.382-  47 1.09  81 1.16
  27  0.000  0.000  0.336-  49 1.09  78 1.16
  28  0.500  0.500  0.626-  57 1.09  71 1.16
  29  0.500  0.500  0.321-  33 1.09  77 1.16
  30  0.500  0.500  0.351-  56 1.09  79 1.16
  31  0.000  0.000  0.702-  44 1.09  68 1.16
  32  0.000  0.000  0.275-  34 1.09  74 1.16
  33  0.500  0.500  0.329-  29 1.09
  34  0.000  0.000  0.283-  32 1.09
  35  0.000  0.000  0.496-  12 1.09
  36  0.500  0.500  0.542-  13 1.09
  37  0.500  0.500  0.755-  25 1.09
  38  0.500  0.500  0.298-  24 1.09
  39  0.000  0.000  0.527-  16 1.09
  40  0.500  0.500  0.572-  17 1.09
  41  0.500  0.500  0.664-  15 1.09
  42  0.000  0.000  0.618-  14 1.09
  43  0.000  0.000  0.740-   1 1.09
  44  0.000  0.000  0.709-  31 1.09
  45  0.500  0.500  0.512-   9 1.09
  46  0.500  0.500  0.725-   2 1.09
  47  0.500  0.500  0.390-  26 1.09
  48  0.000  0.000  0.679-   3 1.09
  49  0.000  0.000  0.344-  27 1.09
  50  0.000  0.000  0.374-  21 1.09
  51  0.500  0.500  0.420-  10 1.09
  52  0.000  0.000  0.588-   5 1.09
  53  0.000  0.000  0.557-  18 1.09
  54  0.000  0.000  0.405-   4 1.09
  55  0.500  0.500  0.451-  22 1.09
  56  0.500  0.500  0.359-  30 1.09
  57  0.500  0.500  0.633-  28 1.09
  58  0.000  0.000  0.314-  23 1.09
  59  0.000  0.000  0.435-   6 1.09
  60  0.500  0.500  0.481-   7 1.09
  61  0.500  0.500  0.694-  11 1.09
  62  0.000  0.000  0.649-  20 1.09
  63  0.000  0.000  0.466-   8 1.09
  64  0.500  0.500  0.603-  19 1.09
  65  0.000  0.000  0.663-   3 1.16
  66  0.500  0.500  0.648-  15 1.16
  67  0.500  0.500  0.678-  11 1.16
  68  0.000  0.000  0.693-  31 1.16
  69  0.500  0.500  0.709-   2 1.16
  70  0.000  0.000  0.632-  20 1.16
  71  0.500  0.500  0.617-  28 1.16
  72  0.500  0.500  0.495-   9 1.16
  73  0.500  0.500  0.587-  19 1.16
  74  0.000  0.000  0.267-  32 1.16
  75  0.500  0.500  0.282-  24 1.16
  76  0.000  0.000  0.297-  23 1.16
  77  0.500  0.500  0.313-  29 1.16
  78  0.000  0.000  0.328-  27 1.16
  79  0.500  0.500  0.343-  30 1.16
  80  0.000  0.000  0.358-  21 1.16
  81  0.500  0.500  0.374-  26 1.16
  82  0.000  0.000  0.389-   4 1.16
  83  0.500  0.500  0.404-  10 1.16
  84  0.000  0.000  0.419-   6 1.16
  85  0.500  0.500  0.434-  22 1.16
  86  0.000  0.000  0.450-   8 1.16
  87  0.500  0.500  0.465-   7 1.16
  88  0.000  0.000  0.480-  12 1.16
  89  0.000  0.000  0.724-   1 1.16
  90  0.000  0.000  0.511-  16 1.16
  91  0.500  0.500  0.526-  13 1.16
  92  0.000  0.000  0.541-  18 1.16
  93  0.500  0.500  0.556-  17 1.16
  94  0.000  0.000  0.572-   5 1.16
  95  0.000  0.000  0.602-  14 1.16
  96  0.500  0.500  0.739-  25 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     5.8463490832
 B/A-ratio  =     1.0650974266
 C/A-ratio  =    13.9789129594
 COS(alpha) =     0.0124080607
 COS(beta)  =     0.0304760218
 COS(gamma) =     0.4436058200
  
  Lattice vectors:
  
 A1 = (  -5.8463490832,   0.0000000000,   0.0000000000)
 A2 = (  -2.7623029939,   5.5807128916,   0.0000000000)
 A3 = (  -2.4906713158,  -0.1013365226, -81.6875804149)


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 :    2665.2040

  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
   *************-50.125079501 81.687580415     0.000000000  0.000000000  0.012241763

  length of vectors
     5.846349083  6.376181981139.429728685     0.248841019  0.210234001  0.012241763

  position of ions in fractional coordinates (direct lattice)
     0.000000000  1.000000000  0.732102711
     0.500000000  0.500000000  0.716875603
     0.000000000  1.000000000  0.671194280
     0.000000000  1.000000000  0.397106339
     0.000000000  1.000000000  0.579831633
     0.000000000  1.000000000  0.427560554
     0.500000000  0.500000000  0.473241878
     0.000000000  1.000000000  0.458014770
     0.500000000  0.500000000  0.503696093
     0.500000000  0.500000000  0.412333446
     0.500000000  0.500000000  0.686421388
     0.000000000  1.000000000  0.488468986
     0.500000000  0.500000000  0.534150309
     0.000000000  1.000000000  0.610285848
     0.500000000  0.500000000  0.655967172
     0.000000000  1.000000000  0.518923201
     0.500000000  0.500000000  0.564604525
     0.000000000  1.000000000  0.549377417
     0.500000000  0.500000000  0.595058741
     0.000000000  1.000000000  0.640740064
     0.000000000  1.000000000  0.366652123
     0.500000000  0.500000000  0.442787662
     0.000000000  1.000000000  0.305743692
     0.500000000  0.500000000  0.290516584
     0.500000000  0.500000000  0.747329819
     0.500000000  0.500000000  0.381879231
     0.000000000  1.000000000  0.336197907
     0.500000000  0.500000000  0.625512956
     0.500000000  0.500000000  0.320970799
     0.500000000  0.500000000  0.351425015
     0.000000000  1.000000000  0.701648495
     0.000000000  1.000000000  0.275289476
     0.500000000  0.500000000  0.328805720
     0.000000000  1.000000000  0.283124397
     0.000000000  1.000000000  0.496303907
     0.500000000  0.500000000  0.541985230
     0.500000000  0.500000000  0.755164740
     0.500000000  0.500000000  0.298351505
     0.000000000  1.000000000  0.526758122
     0.500000000  0.500000000  0.572439446
     0.500000000  0.500000000  0.663802093
     0.000000000  1.000000000  0.618120769
     0.000000000  1.000000000  0.739937632
     0.000000000  1.000000000  0.709483416
     0.500000000  0.500000000  0.511531014
     0.500000000  0.500000000  0.724710524
     0.500000000  0.500000000  0.389714152
     0.000000000  1.000000000  0.679029201
     0.000000000  1.000000000  0.344032828
     0.000000000  1.000000000  0.374487044
     0.500000000  0.500000000  0.420168367
     0.000000000  1.000000000  0.587666554
     0.000000000  1.000000000  0.557212338
     0.000000000  1.000000000  0.404941259
     0.500000000  0.500000000  0.450622583
     0.500000000  0.500000000  0.359259936
     0.500000000  0.500000000  0.633347877
     0.000000000  1.000000000  0.313578612
     0.000000000  1.000000000  0.435395475
     0.500000000  0.500000000  0.481076799
     0.500000000  0.500000000  0.694256308
     0.000000000  1.000000000  0.648574985
     0.000000000  1.000000000  0.465849691
     0.500000000  0.500000000  0.602893661
     0.000000000  1.000000000  0.662875231
     0.500000000  0.500000000  0.647648123
     0.500000000  0.500000000  0.678102339
     0.000000000  1.000000000  0.693329446
     0.500000000  0.500000000  0.708556554
     0.000000000  1.000000000  0.632421015
     0.500000000  0.500000000  0.617193907
     0.500000000  0.500000000  0.495377045
     0.500000000  0.500000000  0.586739692
     0.000000000  1.000000000  0.266970427
     0.500000000  0.500000000  0.282197535
     0.000000000  1.000000000  0.297424643
     0.500000000  0.500000000  0.312651750
     0.000000000  1.000000000  0.327878858
     0.500000000  0.500000000  0.343105966
     0.000000000  1.000000000  0.358333074
     0.500000000  0.500000000  0.373560182
     0.000000000  1.000000000  0.388787290
     0.500000000  0.500000000  0.404014397
     0.000000000  1.000000000  0.419241505
     0.500000000  0.500000000  0.434468613
     0.000000000  1.000000000  0.449695721
     0.500000000  0.500000000  0.464922829
     0.000000000  1.000000000  0.480149937
     0.000000000  1.000000000  0.723783662
     0.000000000  1.000000000  0.510604152
     0.500000000  0.500000000  0.525831260
     0.000000000  1.000000000  0.541058368
     0.500000000  0.500000000  0.556285476
     0.000000000  1.000000000  0.571512584
     0.000000000  1.000000000  0.601966799
     0.500000000  0.500000000  0.739010770

  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
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96

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

 
 
 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  0.012241763     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.042046800  0.012241763

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

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


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=    224
   number of dos      NEDOS =    301   number of ions     NIONS =     96
   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=  24522
   dimension x,y,z NGX =    60 NGY =   64 NGZ = 1372
   dimension x,y,z NGXF=   120 NGYF=  128 NGZF= 2744
   support grid    NGXF=   120 NGYF=  128 NGZF= 2744
   ions per type =              32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of  17.06, 16.69, 16.36 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.12, 33.37, 32.72 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 15.60341.06*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 =     320.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.03  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 =  0.11E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.76       187.35
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.807634  1.526207  8.874712  0.652273
  Thomas-Fermi vector in A             =   1.916290
 
 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           64
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.03


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


  energy-cutoff  :      900.00
  volume of cell :     2665.20
      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
   *************-50.125079501 81.687580415     0.000000000  0.000000000  0.012241763

  length of vectors
     5.846349083  6.376181981139.429728685     0.248841019  0.210234001  0.012241763


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     2665.20
      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
   *************-50.125079501 81.687580415     0.000000000  0.000000000  0.012241763

  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  0.73210271
   0.50000000  0.50000000  0.71687560
   0.00000000  0.00000000  0.67119428
   0.00000000  0.00000000  0.39710634
   0.00000000  0.00000000  0.57983163
   0.00000000  0.00000000  0.42756055
   0.50000000  0.50000000  0.47324188
   0.00000000  0.00000000  0.45801477
   0.50000000  0.50000000  0.50369609
   0.50000000  0.50000000  0.41233345
   0.50000000  0.50000000  0.68642139
   0.00000000  0.00000000  0.48846899
   0.50000000  0.50000000  0.53415031
   0.00000000  0.00000000  0.61028585
   0.50000000  0.50000000  0.65596717
   0.00000000  0.00000000  0.51892320
   0.50000000  0.50000000  0.56460452
   0.00000000  0.00000000  0.54937742
   0.50000000  0.50000000  0.59505874
   0.00000000  0.00000000  0.64074006
   0.00000000  0.00000000  0.36665212
   0.50000000  0.50000000  0.44278766
   0.00000000  0.00000000  0.30574369
   0.50000000  0.50000000  0.29051658
   0.50000000  0.50000000  0.74732982
   0.50000000  0.50000000  0.38187923
   0.00000000  0.00000000  0.33619791
   0.50000000  0.50000000  0.62551296
   0.50000000  0.50000000  0.32097080
   0.50000000  0.50000000  0.35142502
   0.00000000  0.00000000  0.70164850
   0.00000000  0.00000000  0.27528948
   0.50000000  0.50000000  0.32880572
   0.00000000  0.00000000  0.28312440
   0.00000000  0.00000000  0.49630391
   0.50000000  0.50000000  0.54198523
   0.50000000  0.50000000  0.75516474
   0.50000000  0.50000000  0.29835150
   0.00000000  0.00000000  0.52675812
   0.50000000  0.50000000  0.57243945
   0.50000000  0.50000000  0.66380209
   0.00000000  0.00000000  0.61812077
   0.00000000  0.00000000  0.73993763
   0.00000000  0.00000000  0.70948342
   0.50000000  0.50000000  0.51153101
   0.50000000  0.50000000  0.72471052
   0.50000000  0.50000000  0.38971415
   0.00000000  0.00000000  0.67902920
   0.00000000  0.00000000  0.34403283
   0.00000000  0.00000000  0.37448704
   0.50000000  0.50000000  0.42016837
   0.00000000  0.00000000  0.58766655
   0.00000000  0.00000000  0.55721234
   0.00000000  0.00000000  0.40494126
   0.50000000  0.50000000  0.45062258
   0.50000000  0.50000000  0.35925994
   0.50000000  0.50000000  0.63334788
   0.00000000  0.00000000  0.31357861
   0.00000000  0.00000000  0.43539548
   0.50000000  0.50000000  0.48107680
   0.50000000  0.50000000  0.69425631
   0.00000000  0.00000000  0.64857498
   0.00000000  0.00000000  0.46584969
   0.50000000  0.50000000  0.60289366
   0.00000000  0.00000000  0.66287523
   0.50000000  0.50000000  0.64764812
   0.50000000  0.50000000  0.67810234
   0.00000000  0.00000000  0.69332945
   0.50000000  0.50000000  0.70855655
   0.00000000  0.00000000  0.63242102
   0.50000000  0.50000000  0.61719391
   0.50000000  0.50000000  0.49537704
   0.50000000  0.50000000  0.58673969
   0.00000000  0.00000000  0.26697043
   0.50000000  0.50000000  0.28219753
   0.00000000  0.00000000  0.29742464
   0.50000000  0.50000000  0.31265175
   0.00000000  0.00000000  0.32787886
   0.50000000  0.50000000  0.34310597
   0.00000000  0.00000000  0.35833307
   0.50000000  0.50000000  0.37356018
   0.00000000  0.00000000  0.38878729
   0.50000000  0.50000000  0.40401440
   0.00000000  0.00000000  0.41924151
   0.50000000  0.50000000  0.43446861
   0.00000000  0.00000000  0.44969572
   0.50000000  0.50000000  0.46492283
   0.00000000  0.00000000  0.48014994
   0.00000000  0.00000000  0.72378366
   0.00000000  0.00000000  0.51060415
   0.50000000  0.50000000  0.52583126
   0.00000000  0.00000000  0.54105837
   0.50000000  0.50000000  0.55628548
   0.00000000  0.00000000  0.57151258
   0.00000000  0.00000000  0.60196680
   0.50000000  0.50000000  0.73901077
 
 position of ions in cartesian coordinates  (Angst):
 -74.13878349-36.69670660 59.80369909
 -68.13156286-33.14309016 58.55983349
 -67.97069131-33.64366663 54.82823670
 -40.21427651-19.90498679 32.43865597
 -58.71855304-29.06410669 47.36504312
 -43.29832260-21.43150677 34.92638716
 -43.45919414-20.93093030 38.65798395
 -46.38236869-22.95802676 37.41411835
 -46.54324023-22.45745028 41.14571514
 -37.29110197-17.87789034 33.68252156
 -65.04751677-31.61657018 56.07210230
 -49.46641477-24.48454674 39.90184954
 -49.62728632-23.98397027 43.63344633
 -61.80259913-30.59062667 49.85277432
 -61.96347068-30.09005020 53.58437111
 -52.55046086-26.01106672 42.38958074
 -52.71133241-25.51049025 46.12117753
 -55.63450695-27.53758670 44.87731193
 -55.79537850-27.03701023 48.60890872
 -64.88664522-32.11714665 52.34050551
 -37.13023042-18.37846681 29.95092477
 -40.37514805-19.40441032 36.17025275
 -30.96213824-15.32542684 24.97546239
 -24.95491761-11.77181041 23.73159679
 -71.21560895-34.66961014 61.04756468
 -34.20705588-16.35137035 31.19479037
 -34.04618433-16.85194683 27.46319358
 -58.87942459-28.56353021 51.09663991
 -28.03896370-13.29833039 26.21932798
 -31.12300979-14.82485037 28.70705918
 -71.05473740-35.17018662 57.31596790
 -27.87809215-13.79890686 22.48773119
 -28.83239267-13.69105642 26.85934371
 -28.67152112-14.19163289 23.12774692
 -50.25984375-24.87727277 40.54186527
 -50.42071530-24.37669630 44.27346206
 -72.00903792-35.06233618 61.68758041
 -25.74834658-12.16453644 24.37161252
 -53.34388984-26.40379275 43.02959647
 -53.50476139-25.90321628 46.76119326
 -62.75689965-30.48277623 54.22438684
 -62.59602811-30.98335270 50.49279005
 -74.93221246-37.08943263 60.44371482
 -71.84816637-35.56291265 57.95598363
 -47.33666921-22.85017632 41.78573087
 -68.92499183-33.53581619 59.19984922
 -35.00048485-16.74409639 31.83480610
 -68.76412029-34.03639267 55.46825243
 -34.83961330-17.24467286 28.10320931
 -37.92365939-18.77119284 30.59094050
 -38.08453094-18.27061637 34.32253729
 -59.51198202-29.45683272 48.00505885
 -56.42793593-27.93031274 45.51732766
 -41.00770548-20.29771282 33.07867170
 -41.16857703-19.79713635 36.81026848
 -31.91643876-15.21757640 29.34707491
 -59.67285357-28.95625625 51.73665564
 -31.75556721-15.71815288 25.61547812
 -44.09175157-21.82423281 35.56640289
 -44.25262312-21.32365633 39.29799968
 -65.84094574-32.00929621 56.71211803
 -65.68007420-32.50987268 52.98052124
 -47.17579766-23.35075279 38.05413408
 -56.58880748-27.42973626 49.24892445
 -67.12823552-33.22667364 54.14867372
 -61.12101489-29.67305721 52.90480812
 -64.20506098-31.19957719 55.39253932
 -70.21228161-34.75319363 56.63640491
 -67.28910707-32.72609717 57.88027051
 -64.04418943-31.70015366 51.66094253
 -58.03696880-28.14653722 50.41707693
 -45.70078444-22.04045729 40.46615216
 -54.95292271-26.62001724 47.92934574
 -27.03563636-13.38191387 21.80816821
 -24.11246182-11.35481742 23.05203381
 -30.11968245-14.90843385 24.29589940
 -27.19650790-12.88133740 25.53976500
 -33.20372854-16.43495384 26.78363060
 -30.28055399-14.40785738 28.02749619
 -36.28777462-17.96147382 29.27136179
 -33.36460008-15.93437736 30.51522739
 -39.37182071-19.48799380 31.75909298
 -36.44864617-17.46089735 33.00295858
 -42.45586680-21.01451378 34.24682418
 -39.53269226-18.98741733 35.49068977
 -45.53991289-22.54103377 36.73455537
 -42.61673835-20.51393731 37.97842097
 -48.62395898-24.06755375 39.22228656
 -73.29632770-36.27971361 59.12413611
 -51.70800507-25.59407373 41.71001776
 -48.78483053-23.56697728 42.95388335
 -54.79205116-27.12059371 44.19774895
 -51.86887662-25.09349726 45.44161455
 -57.87609725-28.64711370 46.68548014
 -60.96014334-30.17363368 49.17321133
 -70.37315315-34.25261715 60.36800170
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  163535
 k-point   2 :   0.2000 0.0000-0.0000  plane waves:  163466
 k-point   3 :   0.4000 0.0000-0.0000  plane waves:  163491
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  163472
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  163478
 k-point   6 :   0.4000 0.2000-0.0000  plane waves:  163440
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  163393
 k-point   8 :  -0.2000 0.2000-0.0000  plane waves:  163459
 k-point   9 :   0.0000 0.4000-0.0000  plane waves:  163418
 k-point  10 :   0.2000 0.4000-0.0000  plane waves:  163221
 k-point  11 :   0.4000 0.4000-0.0000  plane waves:  163340
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  163259
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  163322

 maximum and minimum number of plane-waves per node :     81802    81584

 maximum number of plane-waves:    163535
 maximum index in each direction: 
   IXMAX=   14   IYMAX=   15   IZMAX=  341
   IXMIN=  -14   IYMIN=  -15   IZMIN= -341


 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   917297. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     329591. kBytes
   fftplans  :     123179. kBytes
   grid      :     195364. kBytes
   one-center:        147. kBytes
   wavefun   :     239016. kBytes
 
     INWAV:  cpu time     31.4002: real time    242.6207
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 29   NGY = 31   NGZ =681
  (NGX  =120   NGY  =128   NGZ  =***)
  gives a total of 612219 points

 initial charge density was supplied:
 number of electron     320.0000001 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          839 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.128
 Maximum number of real-space cells 8x 7x 1
 Maximum number of reciprocal cells 1x 2x23

    FEWALD:  cpu time      0.0159: real time      0.0160


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




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


    POTLOK:  cpu time      0.9662: real time      1.5464
    SETDIJ:  cpu time      0.0134: real time      0.0138
     EDDAV:  cpu time    201.2634: real time    203.3198
       DOS:  cpu time      0.0017: real time      0.2194
    CHARGE:  cpu time      6.5764: real time      6.6406
    MIXING:  cpu time      0.0889: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time    208.9101: real time    211.8300

 eigenvalue-minimisations  :  7344
 total energy-change (2. order) :-0.6362565E+03  (-0.1081342E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4318214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.944812      0.467656     -0.762128 electrons x Angstroem
 Tr[quadrupol]     -2797.452336

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095171 eV
 added-field ion interaction         31.263084 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23572E-01    rms(broyden)= 0.23572E-01
  rms(prec ) = 0.29078E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.22638128
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.24295361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65753261
  PAW double counting   =     28864.01629265   -28930.60810970
  entropy T*S    EENTRO =        -0.01528938
  eigenvalues    EBANDS =     -3653.98120310
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25648134 eV

  energy without entropy =     -636.24119196  energy(sigma->0) =     -636.24883665


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




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


    POTLOK:  cpu time      0.9525: real time      0.9746
    SETDIJ:  cpu time      0.0077: real time      0.0078
     EDDAV:  cpu time    213.0111: real time    215.1133
       DOS:  cpu time      0.0007: real time      0.0128
    CHARGE:  cpu time      6.3766: real time      6.4266
    MIXING:  cpu time      0.1342: real time      0.1350
    --------------------------------------------
      LOOP:  cpu time    220.4829: real time    222.6701

 eigenvalue-minimisations  :  7872
 total energy-change (2. order) :-0.1138555E+00  (-0.2048207E-02)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4570065 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.914422      0.452615     -0.737615 electrons x Angstroem
 Tr[quadrupol]     -2797.353645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089147 eV
 added-field ion interaction         30.257532 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15389E+00    rms(broyden)= 0.15389E+00
  rms(prec ) = 0.18699E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1302
  0.1302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       201.22685365
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512493.61420117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.62266990
  PAW double counting   =     28861.52086927   -28928.11027321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3653.70712317
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.37033682 eV

  energy without entropy =     -636.37033682  energy(sigma->0) =     -636.37033682


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




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


    POTLOK:  cpu time      0.9502: real time      0.9692
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time    203.4742: real time    205.4515
       DOS:  cpu time      0.0010: real time      0.0352
    CHARGE:  cpu time      6.5248: real time      6.5850
    MIXING:  cpu time      0.1287: real time      0.1295
    --------------------------------------------
      LOOP:  cpu time    211.0917: real time    213.1831

 eigenvalue-minimisations  :  7568
 total energy-change (2. order) : 0.1109278E+00  (-0.5124365E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4424949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.940948      0.465744     -0.759011 electrons x Angstroem
 Tr[quadrupol]     -2797.473085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094394 eV
 added-field ion interaction         31.135241 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62497E-01    rms(broyden)= 0.62497E-01
  rms(prec ) = 0.76609E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2095
  0.2095  0.2095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.09931550
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.36023879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65727615
  PAW double counting   =     28863.58290823   -28930.17545811
  entropy T*S    EENTRO =        -0.00901162
  eigenvalues    EBANDS =     -3653.74506828
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25940901 eV

  energy without entropy =     -636.25039739  energy(sigma->0) =     -636.25490320


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




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


    POTLOK:  cpu time      0.9344: real time      1.1180
    SETDIJ:  cpu time      0.0079: real time      0.0079
     EDDAV:  cpu time    185.6560: real time    187.4307
       DOS:  cpu time      0.0010: real time      0.0240
    CHARGE:  cpu time      6.5539: real time      6.6196
    MIXING:  cpu time      0.1305: real time      0.1310
    --------------------------------------------
      LOOP:  cpu time    193.2837: real time    195.3312

 eigenvalue-minimisations  :  6640
 total energy-change (2. order) : 0.2399051E-02  (-0.1263794E-03)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4297175 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.946061      0.468275     -0.763136 electrons x Angstroem
 Tr[quadrupol]     -2797.510786

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095423 eV
 added-field ion interaction         31.304442 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35946E-01    rms(broyden)= 0.35946E-01
  rms(prec ) = 0.44822E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3425
  0.6644  0.1816  0.1816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.26748737
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.49497429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.66057313
  PAW double counting   =     28863.88297303   -28930.47531980
  entropy T*S    EENTRO =        -0.01621113
  eigenvalues    EBANDS =     -3653.77240619
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25700996 eV

  energy without entropy =     -636.24079883  energy(sigma->0) =     -636.24890439


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




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


    POTLOK:  cpu time      0.9354: real time      0.9558
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time    172.6381: real time    174.3054
       DOS:  cpu time      0.0010: real time      0.0237
    CHARGE:  cpu time      6.5588: real time      6.6099
    MIXING:  cpu time      0.1270: real time      0.1276
    --------------------------------------------
      LOOP:  cpu time    180.2726: real time    182.0349

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) : 0.6774206E-04  (-0.1693140E-04)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4386791 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.942555      0.466539     -0.760307 electrons x Angstroem
 Tr[quadrupol]     -2797.465829

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094717 eV
 added-field ion interaction         31.188404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32614E-01    rms(broyden)= 0.32614E-01
  rms(prec ) = 0.40478E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4187
  0.6667  0.6667  0.1706  0.1706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.15215557
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.37498554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65776519
  PAW double counting   =     28863.53286114   -28930.12506897
  entropy T*S    EENTRO =        -0.01100974
  eigenvalues    EBANDS =     -3653.77952777
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25694221 eV

  energy without entropy =     -636.24593248  energy(sigma->0) =     -636.25143735


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




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


    POTLOK:  cpu time      0.9452: real time      0.9541
    SETDIJ:  cpu time      0.0162: real time      0.0162
     EDDAV:  cpu time    185.9329: real time    187.7165
       DOS:  cpu time      0.0010: real time      0.0237
    CHARGE:  cpu time      6.5641: real time      6.6162
    MIXING:  cpu time      0.1330: real time      0.1337
    --------------------------------------------
      LOOP:  cpu time    193.5924: real time    195.4603

 eigenvalue-minimisations  :  6720
 total energy-change (2. order) : 0.6340127E-03  (-0.2345203E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4361820 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.943761      0.467136     -0.761280 electrons x Angstroem
 Tr[quadrupol]     -2797.479422

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094960 eV
 added-field ion interaction         31.228328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14364E-01    rms(broyden)= 0.14364E-01
  rms(prec ) = 0.17725E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4834
  0.7183  0.7183  0.6397  0.1703  0.1703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.19183733
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.44356216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65813275
  PAW double counting   =     28863.53965618   -28930.13174040
  entropy T*S    EENTRO =        -0.01256594
  eigenvalues    EBANDS =     -3653.74893389
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25630820 eV

  energy without entropy =     -636.24374227  energy(sigma->0) =     -636.25002523


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




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


    POTLOK:  cpu time      0.9458: real time      1.0324
    SETDIJ:  cpu time      0.0081: real time      0.0081
     EDDAV:  cpu time    162.4061: real time    163.9759
       DOS:  cpu time      0.0010: real time      0.0817
    CHARGE:  cpu time      6.5489: real time      6.5998
    MIXING:  cpu time      0.1235: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time    170.0332: real time    171.8217

 eigenvalue-minimisations  :  5632
 total energy-change (2. order) :-0.1777506E-03  (-0.1314418E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4370410 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.943187      0.466852     -0.760817 electrons x Angstroem
 Tr[quadrupol]     -2797.457314

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094844 eV
 added-field ion interaction         31.209328 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20641E-01    rms(broyden)= 0.20641E-01
  rms(prec ) = 0.25598E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  1.0836  1.0836  0.7043  0.4953  0.1709  0.1709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.17295228
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.41042478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65756208
  PAW double counting   =     28863.44566988   -28930.03762727
  entropy T*S    EENTRO =        -0.01210403
  eigenvalues    EBANDS =     -3653.76338203
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25648595 eV

  energy without entropy =     -636.24438193  energy(sigma->0) =     -636.25043394


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




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


    POTLOK:  cpu time      0.9402: real time      0.9590
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time    163.0519: real time    164.6299
       DOS:  cpu time      0.0010: real time      0.0131
    CHARGE:  cpu time      6.5557: real time      6.6071
    MIXING:  cpu time      0.1327: real time      0.1335
    --------------------------------------------
      LOOP:  cpu time    170.6930: real time    172.3541

 eigenvalue-minimisations  :  5504
 total energy-change (2. order) : 0.9026892E-04  (-0.1347604E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4364018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.942984      0.466752     -0.760653 electrons x Angstroem
 Tr[quadrupol]     -2797.418640

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094803 eV
 added-field ion interaction         31.202602 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16204E-01    rms(broyden)= 0.16204E-01
  rms(prec ) = 0.20174E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5512
  1.0787  1.0787  0.7168  0.5085  0.1709  0.1709  0.1338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.16626745
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.35242465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65725466
  PAW double counting   =     28863.39182692   -28929.98366514
  entropy T*S    EENTRO =        -0.01251935
  eigenvalues    EBANDS =     -3653.81400350
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25639568 eV

  energy without entropy =     -636.24387633  energy(sigma->0) =     -636.25013601


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




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


    POTLOK:  cpu time      0.9366: real time      1.0959
    SETDIJ:  cpu time      0.0077: real time      0.0080
     EDDAV:  cpu time    144.5961: real time    145.9372
       DOS:  cpu time      0.0011: real time      0.0793
    CHARGE:  cpu time      6.5330: real time      6.5962
    MIXING:  cpu time      0.1295: real time      0.1299
    --------------------------------------------
      LOOP:  cpu time    152.2040: real time    153.8465

 eigenvalue-minimisations  :  4720
 total energy-change (2. order) : 0.6613245E-04  (-0.1755862E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4356177 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.943607      0.467060     -0.761156 electrons x Angstroem
 Tr[quadrupol]     -2797.452395

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094929 eV
 added-field ion interaction         31.223239 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10897E-01    rms(broyden)= 0.10897E-01
  rms(prec ) = 0.13583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  1.5898  1.5898  0.7642  0.7642  0.8103  0.1708  0.1708  0.4744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.18677937
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.43039746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65764182
  PAW double counting   =     28863.41813324   -28930.01001482
  entropy T*S    EENTRO =        -0.01298541
  eigenvalues    EBANDS =     -3653.75635420
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25632955 eV

  energy without entropy =     -636.24334414  energy(sigma->0) =     -636.24983685


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




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


    POTLOK:  cpu time      0.9385: real time      1.0798
    SETDIJ:  cpu time      0.0079: real time      0.0081
     EDDAV:  cpu time    162.4405: real time    163.9945
       DOS:  cpu time      0.0010: real time      0.3834
    CHARGE:  cpu time      6.5514: real time      6.6154
    MIXING:  cpu time      0.1285: real time      0.1295
    --------------------------------------------
      LOOP:  cpu time    170.0678: real time    172.2108

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) : 0.6596148E-04  (-0.2923567E-05)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4344062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.943009      0.466764     -0.760674 electrons x Angstroem
 Tr[quadrupol]     -2797.357945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094808 eV
 added-field ion interaction         31.203431 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25617E-02    rms(broyden)= 0.25616E-02
  rms(prec ) = 0.34975E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8258
  1.7858  1.7858  1.0987  0.8049  0.8049  0.1708  0.1708  0.5148  0.2954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.16709206
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.27270101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65779889
  PAW double counting   =     28863.37516744   -28929.96697179
  entropy T*S    EENTRO =        -0.01370055
  eigenvalues    EBANDS =     -3653.89381655
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25626359 eV

  energy without entropy =     -636.24256304  energy(sigma->0) =     -636.24941332


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




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


    POTLOK:  cpu time      0.9364: real time      0.9570
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    164.6928: real time    166.2446
       DOS:  cpu time      0.0010: real time      0.0194
    --------------------------------------------
      LOOP:  cpu time    165.6412: real time    167.2320

 eigenvalue-minimisations  :  5712
 total energy-change (2. order) : 0.2586312E-06  (-0.1750942E-06)
 number of electron     320.0000001 magnetization 
 augmentation part        9.4344062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.943001      0.466760     -0.760667 electrons x Angstroem
 Tr[quadrupol]     -2797.357283

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094807 eV
 added-field ion interaction         31.203173 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       202.16683478
  Ewald energy   TEWEN  =    500661.61036606
  -Hartree energ DENC   =   -512494.27143275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1140.65779884
  PAW double counting   =     28863.37525082   -28929.96705535
  entropy T*S    EENTRO =        -0.01369782
  eigenvalues    EBANDS =     -3653.89482977
  atomic energy  EATOM  =     13574.08050185
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -636.25626333 eV

  energy without entropy =     -636.24256551  energy(sigma->0) =     -636.24941442


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.3808       2 -61.6584       3 -61.0538       4 -56.9916       5 -59.7250
       6 -57.4456       7 -58.1336       8 -57.9039       9 -58.5921      10 -57.2183
      11 -61.2787      12 -58.3631      13 -59.0478      14 -60.1722      15 -60.8359
      16 -58.8204      17 -59.5001      18 -59.2744      19 -59.9491      20 -60.6154
      21 -56.5415      22 -57.6744      23 -55.6516      24 -55.5302      25 -62.1809
      26 -56.7661      27 -56.0946      28 -60.3941      29 -55.8777      30 -56.3164
      31 -61.5153      32 -55.3926      33 -39.6562      34 -39.0077      35 -42.1494
      36 -42.8329      37 -46.4394      38 -39.2198      39 -42.6059      40 -43.2845
      41 -44.6180      42 -43.9554      43 -46.3768      44 -45.3295      45 -42.3781
      46 -45.4405      47 -40.5501      48 -44.8363      49 -39.8776      50 -40.3251
      51 -41.0030      52 -43.5092      53 -43.0589      54 -40.7759      55 -41.4607
      56 -40.1003      57 -44.1766      58 -39.4136      59 -41.2316      60 -41.9201
      61 -45.0572      62 -44.3973      63 -41.6904      64 -43.7328      65 -74.6400
      66 -74.4228      67 -74.8689      68 -75.0948      69 -75.2659      70 -74.2025
      71 -73.9811      72 -72.1790      73 -73.5362      74 -68.9978      75 -69.1230
      76 -69.2371      77 -69.4665      78 -69.6819      79 -69.9039      80 -70.1285
      81 -70.3528      82 -70.5782      83 -70.8049      84 -71.0332      85 -71.2617
      86 -71.4910      87 -71.7206      88 -71.9501      89 -75.8511      90 -72.4073
      91 -72.6347      92 -72.8613      93 -73.0871      94 -73.3121      95 -73.7592
      96 -75.6513
 
 
 
 E-fermi :  -3.6682     XC(G=0):  -3.8327     alpha+bet : -2.4808

 Fermi energy:        -3.6682325666

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0049      2.00000
      2     -24.8305      2.00000
      3     -24.4319      2.00000
      4     -24.2334      2.00000
      5     -24.0109      2.00000
      6     -23.7827      2.00000
      7     -23.5647      2.00000
      8     -23.3445      2.00000
      9     -23.1231      2.00000
     10     -22.9013      2.00000
     11     -22.6782      2.00000
     12     -22.4541      2.00000
     13     -22.2289      2.00000
     14     -22.0033      2.00000
     15     -21.7767      2.00000
     16     -21.5493      2.00000
     17     -21.3210      2.00000
     18     -21.0920      2.00000
     19     -20.8625      2.00000
     20     -20.6328      2.00000
     21     -20.4034      2.00000
     22     -20.1748      2.00000
     23     -19.9469      2.00000
     24     -19.7202      2.00000
     25     -19.4948      2.00000
     26     -19.2703      2.00000
     27     -19.0456      2.00000
     28     -18.8240      2.00000
     29     -18.6057      2.00000
     30     -18.3684      2.00000
     31     -18.2406      2.00000
     32     -18.0937      2.00000
     33     -16.6528      2.00000
     34     -16.6329      2.00000
     35     -15.9886      2.00000
     36     -15.8466      2.00000
     37     -15.5673      2.00000
     38     -15.3523      2.00000
     39     -15.1282      2.00000
     40     -14.9077      2.00000
     41     -14.6865      2.00000
     42     -14.4649      2.00000
     43     -14.2422      2.00000
     44     -14.0185      2.00000
     45     -13.7939      2.00000
     46     -13.5684      2.00000
     47     -13.3422      2.00000
     48     -13.1151      2.00000
     49     -12.8872      2.00000
     50     -12.6586      2.00000
     51     -12.4293      2.00000
     52     -12.1998      2.00000
     53     -11.9704      2.00000
     54     -11.7415      2.00000
     55     -11.5559      2.00000
     56     -11.5134      2.00000
     57     -11.3717      2.00000
     58     -11.3138      2.00000
     59     -11.2864      2.00000
     60     -11.0922      2.00000
     61     -11.0605      2.00000
     62     -10.9071      2.00000
     63     -10.8576      2.00000
     64     -10.8355      2.00000
     65     -10.7994      2.00000
     66     -10.7380      2.00000
     67     -10.6109      2.00000
     68     -10.5841      2.00000
     69     -10.4575      2.00000
     70     -10.4328      2.00000
     71     -10.3860      2.00000
     72     -10.3151      2.00000
     73     -10.2219      2.00000
     74     -10.1927      2.00000
     75     -10.1648      2.00000
     76     -10.0716      2.00000
     77      -9.9787      2.00000
     78      -9.9688      2.00000
     79      -9.9237      2.00000
     80      -9.8452      2.00000
     81      -9.7505      2.00000
     82      -9.7371      2.00000
     83      -9.6752      2.00000
     84      -9.6201      2.00000
     85      -9.5283      2.00000
     86      -9.5159      2.00000
     87      -9.4556      2.00000
     88      -9.3983      2.00000
     89      -9.3058      2.00000
     90      -9.2943      2.00000
     91      -9.1757      2.00000
     92      -9.0839      2.00000
     93      -9.0715      2.00000
     94      -8.9526      2.00000
     95      -8.8613      2.00000
     96      -8.8487      2.00000
     97      -8.7289      2.00000
     98      -8.6377      2.00000
     99      -8.6248      2.00000
    100      -8.5042      2.00000
    101      -8.4133      2.00000
    102      -8.3999      2.00000
    103      -8.2786      2.00000
    104      -8.1881      2.00000
    105      -8.1742      2.00000
    106      -8.0523      2.00000
    107      -7.9621      2.00000
    108      -7.9476      2.00000
    109      -7.8251      2.00000
    110      -7.7352      2.00000
    111      -7.7203      2.00000
    112      -7.5972      2.00000
    113      -7.5076      2.00000
    114      -7.4924      2.00000
    115      -7.3687      2.00000
    116      -7.2794      2.00000
    117      -7.2639      2.00000
    118      -7.1398      2.00000
    119      -7.0506      2.00000
    120      -7.0352      2.00000
    121      -6.9109      2.00000
    122      -6.8215      2.00000
    123      -6.8064      2.00000
    124      -6.6821      2.00000
    125      -6.5925      2.00000
    126      -6.5778      2.00000
    127      -6.4539      2.00000
    128      -6.3638      2.00000
    129      -6.3497      2.00000
    130      -6.2263      2.00000
    131      -6.1357      2.00000
    132      -6.1220      2.00000
    133      -5.9994      2.00000
    134      -5.9084      2.00000
    135      -5.8944      2.00000
    136      -5.7730      2.00000
    137      -5.6818      2.00000
    138      -5.6662      2.00000
    139      -5.5468      2.00000
    140      -5.4554      2.00000
    141      -5.4341      2.00000
    142      -5.3201      2.00000
    143      -5.2293      2.00000
    144      -5.1978      2.00000
    145      -5.0880      2.00000
    146      -5.0000      2.00000
    147      -4.9347      2.00000
    148      -4.8617      2.00000
    149      -4.7701      2.00000
    150      -4.6900      2.00000
    151      -4.6139      2.00000
    152      -4.5186      2.00000
    153      -4.3689      2.00000
    154      -4.3340      2.00000
    155      -4.1279      2.00000
    156      -4.0599      2.00000
    157      -4.0126      2.00000
    158      -3.8130      2.00000
    159      -3.7549      1.99996
    160      -3.6789      1.38498
    161      -3.6490      0.36377
    162      -3.5811      0.00004
    163      -3.2884      0.00000
    164      -3.1849      0.00000
    165      -3.1279      0.00000
    166      -3.0165      0.00000
    167      -2.8847      0.00000
    168      -2.5916      0.00000
    169      -2.4586      0.00000
    170      -2.3450      0.00000
    171      -2.2546      0.00000
    172      -2.1353      0.00000
    173      -2.0022      0.00000
    174      -1.8583      0.00000
    175      -1.7920      0.00000
    176      -1.7485      0.00000
    177      -1.5596      0.00000
    178      -1.5171      0.00000
    179      -1.3651      0.00000
    180      -1.3065      0.00000
    181      -1.2579      0.00000
    182      -1.0735      0.00000
    183      -1.0315      0.00000
    184      -0.9392      0.00000
    185      -0.8450      0.00000
    186      -0.8017      0.00000
    187      -0.6201      0.00000
    188      -0.5749      0.00000
    189      -0.3959      0.00000
    190      -0.3487      0.00000
    191      -0.1719      0.00000
    192      -0.1552      0.00000
    193      -0.1228      0.00000
    194      -0.0011      0.00000
    195       0.0529      0.00000
    196       0.1032      0.00000
    197       0.2783      0.00000
    198       0.3299      0.00000
    199       0.5045      0.00000
    200       0.5572      0.00000
    201       0.5765      0.00000
    202       0.7316      0.00000
    203       0.7852      0.00000
    204       0.9592      0.00000
    205       1.0136      0.00000
    206       1.0278      0.00000
    207       1.1463      0.00000
    208       1.1854      0.00000
    209       1.1874      0.00000
    210       1.1901      0.00000
    211       1.2331      0.00000
    212       1.2425      0.00000
    213       1.4016      0.00000
    214       1.4162      0.00000
    215       1.4708      0.00000
    216       1.4782      0.00000
    217       1.6219      0.00000
    218       1.6447      0.00000
    219       1.6745      0.00000
    220       1.6990      0.00000
    221       1.7514      0.00000
    222       1.8411      0.00000
    223       1.8708      0.00000
    224       1.8728      0.00000

 k-point     2 :       0.2000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -24.9984      2.00000
      2     -24.8349      2.00000
      3     -24.4290      2.00000
      4     -24.2340      2.00000
      5     -24.0109      2.00000
      6     -23.7825      2.00000
      7     -23.5647      2.00000
      8     -23.3444      2.00000
      9     -23.1231      2.00000
     10     -22.9012      2.00000
     11     -22.6781      2.00000
     12     -22.4540      2.00000
     13     -22.2288      2.00000
     14     -22.0032      2.00000
     15     -21.7766      2.00000
     16     -21.5492      2.00000
     17     -21.3209      2.00000
     18     -21.0919      2.00000
     19     -20.8624      2.00000
     20     -20.6327      2.00000
     21     -20.4033      2.00000
     22     -20.1747      2.00000
     23     -19.9467      2.00000
     24     -19.7201      2.00000
     25     -19.4947      2.00000
     26     -19.2702      2.00000
     27     -19.0455      2.00000
     28     -18.8239      2.00000
     29     -18.6058      2.00000
     30     -18.3657      2.00000
     31     -18.2433      2.00000
     32     -18.0971      2.00000
     33     -16.6618      2.00000
     34     -16.6400      2.00000
     35     -15.9976      2.00000
     36     -15.8553      2.00000
     37     -15.5721      2.00000
     38     -15.3589      2.00000
     39     -15.1339      2.00000
     40     -14.9133      2.00000
     41     -14.6921      2.00000
     42     -14.4705      2.00000
     43     -14.2477      2.00000
     44     -14.0241      2.00000
     45     -13.7995      2.00000
     46     -13.5740      2.00000
     47     -13.3478      2.00000
     48     -13.1207      2.00000
     49     -12.8928      2.00000
     50     -12.6642      2.00000
     51     -12.4350      2.00000
     52     -12.2055      2.00000
     53     -11.9761      2.00000
     54     -11.7473      2.00000
     55     -11.5704      2.00000
     56     -11.5192      2.00000
     57     -11.4134      2.00000
     58     -11.2922      2.00000
     59     -11.2327      2.00000
     60     -11.0976      2.00000
     61     -11.0662      2.00000
     62     -10.9288      2.00000
     63     -10.8412      2.00000
     64     -10.8409      2.00000
     65     -10.7641      2.00000
     66     -10.7405      2.00000
     67     -10.6166      2.00000
     68     -10.5464      2.00000
     69     -10.4741      2.00000
     70     -10.4221      2.00000
     71     -10.3914      2.00000
     72     -10.2846      2.00000
     73     -10.2460      2.00000
     74     -10.1711      2.00000
     75     -10.1695      2.00000
     76     -10.0448      2.00000
     77     -10.0142      2.00000
     78      -9.9326      2.00000
     79      -9.9290      2.00000
     80      -9.8227      2.00000
     81      -9.7861      2.00000
     82      -9.7046      2.00000
     83      -9.6733      2.00000
     84      -9.6001      2.00000
     85      -9.5646      2.00000
     86      -9.4822      2.00000
     87      -9.4547      2.00000
     88      -9.3777      2.00000
     89      -9.3424      2.00000
     90      -9.2605      2.00000
     91      -9.1553      2.00000
     92      -9.1201      2.00000
     93      -9.0390      2.00000
     94      -8.9320      2.00000
     95      -8.8973      2.00000
     96      -8.8167      2.00000
     97      -8.7078      2.00000
     98      -8.6734      2.00000
     99      -8.5934      2.00000
    100      -8.4827      2.00000
    101      -8.4487      2.00000
    102      -8.3693      2.00000
    103      -8.2569      2.00000
    104      -8.2230      2.00000
    105      -8.1442      2.00000
    106      -8.0302      2.00000
    107      -7.9965      2.00000
    108      -7.9183      2.00000
    109      -7.8028      2.00000
    110      -7.7693      2.00000
    111      -7.6916      2.00000
    112      -7.5747      2.00000
    113      -7.5413      2.00000
    114      -7.4642      2.00000
    115      -7.3462      2.00000
    116      -7.3128      2.00000
    117      -7.2360      2.00000
    118      -7.1175      2.00000
    119      -7.0839      2.00000
    120      -7.0072      2.00000
    121      -6.8886      2.00000
    122      -6.8550      2.00000
    123      -6.7780      2.00000
    124      -6.6601      2.00000
    125      -6.6262      2.00000
    126      -6.5488      2.00000
    127      -6.4320      2.00000
    128      -6.3980      2.00000
    129      -6.3199      2.00000
    130      -6.2046      2.00000
    131      -6.1704      2.00000
    132      -6.0916      2.00000
    133      -5.9777      2.00000
    134      -5.9434      2.00000
    135      -5.8640      2.00000
    136      -5.7503      2.00000
    137      -5.7169      2.00000
    138      -5.6370      2.00000
    139      -5.5219      2.00000
    140      -5.4893      2.00000
    141      -5.4104      2.00000
    142      -5.2900      2.00000
    143      -5.2592      2.00000
    144      -5.1828      2.00000
    145      -5.0514      2.00000
    146      -5.0134      2.00000
    147      -4.9504      2.00000
    148      -4.8152      2.00000
    149      -4.7747      2.00000
    150      -4.7177      2.00000
    151      -4.5556      2.00000
    152      -4.5032      2.00000
    153      -4.4208      2.00000
    154      -4.2932      2.00000
    155      -4.1418      2.00000
    156      -4.1045      2.00000
    157      -3.9710      2.00000
    158      -3.8140      2.00000
    159      -3.7570      1.99997
    160      -3.6992      1.85619
    161      -3.5891      0.00019
    162      -3.4129      0.00000
    163      -3.3230      0.00000
    164      -3.1062      0.00000
    165      -3.0042      0.00000
    166      -2.9324      0.00000
    167      -2.7987      0.00000
    168      -2.4931      0.00000
    169      -2.4212      0.00000
    170      -2.2532      0.00000
    171      -2.2218      0.00000
    172      -2.1260      0.00000
    173      -1.9494      0.00000
    174      -1.8830      0.00000
    175      -1.7129      0.00000
    176      -1.6341      0.00000
    177      -1.6124      0.00000
    178      -1.4708      0.00000
    179      -1.3889      0.00000
    180      -1.2618      0.00000
    181      -1.2356      0.00000
    182      -1.1337      0.00000
    183      -1.0123      0.00000
    184      -0.9100      0.00000
    185      -0.8203      0.00000
    186      -0.7877      0.00000
    187      -0.6842      0.00000
    188      -0.5634      0.00000
    189      -0.4599      0.00000
    190      -0.3390      0.00000
    191      -0.2358      0.00000
    192      -0.2150      0.00000
    193      -0.1138      0.00000
    194      -0.0104      0.00000
    195       0.0331      0.00000
    196       0.1117      0.00000
    197       0.1504      0.00000
    198       0.2153      0.00000
    199       0.3383      0.00000
    200       0.3965      0.00000
    201       0.4415      0.00000
    202       0.4544      0.00000
    203       0.5656      0.00000
    204       0.6329      0.00000
    205       0.6687      0.00000
    206       0.6964      0.00000
    207       0.7832      0.00000
    208       0.7936      0.00000
    209       0.7993      0.00000
    210       0.8965      0.00000
    211       0.9673      0.00000
    212       1.0220      0.00000
    213       1.1248      0.00000
    214       1.1527      0.00000
    215       1.2141      0.00000
    216       1.2507      0.00000
    217       1.2659      0.00000
    218       1.2860      0.00000
    219       1.3534      0.00000
    220       1.4767      0.00000
    221       1.4794      0.00000
    222       1.5473      0.00000
    223       1.5819      0.00000
    224       1.5850      0.00000

 k-point     3 :       0.4000    0.0000   -0.0000
  band No.  band energies     occupation 
      1     -24.9871      2.00000
      2     -24.8428      2.00000
      3     -24.4243      2.00000
      4     -24.2350      2.00000
      5     -24.0109      2.00000
      6     -23.7820      2.00000
      7     -23.5646      2.00000
      8     -23.3443      2.00000
      9     -23.1229      2.00000
     10     -22.9011      2.00000
     11     -22.6780      2.00000
     12     -22.4539      2.00000
     13     -22.2287      2.00000
     14     -22.0030      2.00000
     15     -21.7765      2.00000
     16     -21.5491      2.00000
     17     -21.3208      2.00000
     18     -21.0918      2.00000
     19     -20.8622      2.00000
     20     -20.6326      2.00000
     21     -20.4031      2.00000
     22     -20.1745      2.00000
     23     -19.9466      2.00000
     24     -19.7199      2.00000
     25     -19.4945      2.00000
     26     -19.2701      2.00000
     27     -19.0453      2.00000
     28     -18.8237      2.00000
     29     -18.6060      2.00000
     30     -18.3610      2.00000
     31     -18.2479      2.00000
     32     -18.1029      2.00000
     33     -16.6763      2.00000
     34     -16.6514      2.00000
     35     -16.0118      2.00000
     36     -15.8692      2.00000
     37     -15.5799      2.00000
     38     -15.3695      2.00000
     39     -15.1430      2.00000
     40     -14.9225      2.00000
     41     -14.7012      2.00000
     42     -14.4795      2.00000
     43     -14.2568      2.00000
     44     -14.0331      2.00000
     45     -13.8086      2.00000
     46     -13.5831      2.00000
     47     -13.3569      2.00000
     48     -13.1298      2.00000
     49     -12.9019      2.00000
     50     -12.6733      2.00000
     51     -12.4441      2.00000
     52     -12.2147      2.00000
     53     -11.9853      2.00000
     54     -11.7565      2.00000
     55     -11.5586      2.00000
     56     -11.5285      2.00000
     57     -11.4925      2.00000
     58     -11.3015      2.00000
     59     -11.1727      2.00000
     60     -11.0755      2.00000
     61     -10.9921      2.00000
     62     -10.9118      2.00000
     63     -10.8585      2.00000
     64     -10.8504      2.00000
     65     -10.7905      2.00000
     66     -10.7445      2.00000
     67     -10.6259      2.00000
     68     -10.5277      2.00000
     69     -10.4467      2.00000
     70     -10.4001      2.00000
     71     -10.3700      2.00000
     72     -10.3104      2.00000
     73     -10.2280      2.00000
     74     -10.1770      2.00000
     75     -10.1298      2.00000
     76     -10.0746      2.00000
     77      -9.9824      2.00000
     78      -9.9373      2.00000
     79      -9.9056      2.00000
     80      -9.8486      2.00000
     81      -9.7541      2.00000
     82      -9.6798      2.00000
     83      -9.6701      2.00000
     84      -9.6269      2.00000
     85      -9.5337      2.00000
     86      -9.4590      2.00000
     87      -9.4538      2.00000
     88      -9.4039      2.00000
     89      -9.3100      2.00000
     90      -9.2387      2.00000
     91      -9.1812      2.00000
     92      -9.0882      2.00000
     93      -9.0173      2.00000
     94      -8.9578      2.00000
     95      -8.8654      2.00000
     96      -8.7951      2.00000
     97      -8.7334      2.00000
     98      -8.6416      2.00000
     99      -8.5719      2.00000
    100      -8.5082      2.00000
    101      -8.4170      2.00000
    102      -8.3478      2.00000
    103      -8.2821      2.00000
    104      -8.1915      2.00000
    105      -8.1227      2.00000
    106      -8.0552      2.00000
    107      -7.9652      2.00000
    108      -7.8969      2.00000
    109      -7.8276      2.00000
    110      -7.7382      2.00000
    111      -7.6702      2.00000
    112      -7.5993      2.00000
    113      -7.5104      2.00000
    114      -7.4428      2.00000
    115      -7.3707      2.00000
    116      -7.2821      2.00000
    117      -7.2145      2.00000
    118      -7.1418      2.00000
    119      -7.0533      2.00000
    120      -6.9856      2.00000
    121      -6.9130      2.00000
    122      -6.8244      2.00000
    123      -6.7563      2.00000
    124      -6.6846      2.00000
    125      -6.5955      2.00000
    126      -6.5269      2.00000
    127      -6.4567      2.00000
    128      -6.3671      2.00000
    129      -6.2977      2.00000
    130      -6.2296      2.00000
    131      -6.1393      2.00000
    132      -6.0692      2.00000
    133      -6.0030      2.00000
    134      -5.9119      2.00000
    135      -5.8414      2.00000
    136      -5.7762      2.00000
    137      -5.6853      2.00000
    138      -5.6145      2.00000
    139      -5.5481      2.00000
    140      -5.4579      2.00000
    141      -5.3883      2.00000
    142      -5.3150      2.00000
    143      -5.2272      2.00000
    144      -5.1618      2.00000
    145      -5.0654      2.00000
    146      -4.9891      2.00000
    147      -4.9330      2.00000
    148      -4.8213      2.00000
    149      -4.7538      2.00000
    150      -4.7034      2.00000
    151      -4.5368      2.00000
    152      -4.4917      2.00000
    153      -4.4182      2.00000
    154      -4.2722      2.00000
    155      -4.1763      2.00000
    156      -4.0836      2.00000
    157      -4.0207      2.00000
    158      -3.8101      2.00000
    159      -3.7417      1.99946
    160      -3.7085      1.94252
    161      -3.6945      1.78478
    162      -3.2758      0.00000
    163      -3.0651      0.00000
    164      -2.9142      0.00000
    165      -2.7241      0.00000
    166      -2.5888      0.00000
    167      -2.4507      0.00000
    168      -2.3137      0.00000
    169      -2.2655      0.00000
    170      -2.1525      0.00000
    171      -2.0946      0.00000
    172      -1.9658      0.00000
    173      -1.8963      0.00000
    174      -1.7324      0.00000
    175      -1.6527      0.00000
    176      -1.6128      0.00000
    177      -1.5748      0.00000
    178      -1.4964      0.00000
    179      -1.4246      0.00000
    180      -1.3703      0.00000
    181      -1.2644      0.00000
    182      -1.1858      0.00000
    183      -1.0647      0.00000
    184      -1.0433      0.00000
    185      -0.9924      0.00000
    186      -0.9598      0.00000
    187      -0.8227      0.00000
    188      -0.8073      0.00000
    189      -0.7369      0.00000
    190      -0.5977      0.00000
    191      -0.5134      0.00000
    192      -0.4739      0.00000
    193      -0.3743      0.00000
    194      -0.2888      0.00000
    195      -0.2507      0.00000
    196      -0.1498      0.00000
    197      -0.0636      0.00000
    198       0.0666      0.00000
    199       0.0754      0.00000
    200       0.1109      0.00000
    201       0.1624      0.00000
    202       0.1974      0.00000
    203       0.3015      0.00000
    204       0.3836      0.00000
    205       0.3892      0.00000
    206       0.4653      0.00000
    207       0.5283      0.00000
    208       0.6167      0.00000
    209       0.6218      0.00000
    210       0.7295      0.00000
    211       0.7559      0.00000
    212       0.8123      0.00000
    213       0.8449      0.00000
    214       0.9842      0.00000
    215       0.9902      0.00000
    216       1.0736      0.00000
    217       1.1002      0.00000
    218       1.1549      0.00000
    219       1.2129      0.00000
    220       1.2968      0.00000
    221       1.3025      0.00000
    222       1.3657      0.00000
    223       1.4417      0.00000
    224       1.5314      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.9987      2.00000
      2     -24.8352      2.00000
      3     -24.4291      2.00000
      4     -24.2342      2.00000
      5     -24.0110      2.00000
      6     -23.7826      2.00000
      7     -23.5648      2.00000
      8     -23.3446      2.00000
      9     -23.1232      2.00000
     10     -22.9013      2.00000
     11     -22.6782      2.00000
     12     -22.4541      2.00000
     13     -22.2290      2.00000
     14     -22.0033      2.00000
     15     -21.7768      2.00000
     16     -21.5493      2.00000
     17     -21.3211      2.00000
     18     -21.0920      2.00000
     19     -20.8625      2.00000
     20     -20.6329      2.00000
     21     -20.4035      2.00000
     22     -20.1748      2.00000
     23     -19.9469      2.00000
     24     -19.7203      2.00000
     25     -19.4949      2.00000
     26     -19.2704      2.00000
     27     -19.0457      2.00000
     28     -18.8240      2.00000
     29     -18.6060      2.00000
     30     -18.3659      2.00000
     31     -18.2432      2.00000
     32     -18.0970      2.00000
     33     -16.6569      2.00000
     34     -16.6345      2.00000
     35     -15.9931      2.00000
     36     -15.8517      2.00000
     37     -15.5720      2.00000
     38     -15.3573      2.00000
     39     -15.1332      2.00000
     40     -14.9126      2.00000
     41     -14.6915      2.00000
     42     -14.4699      2.00000
     43     -14.2471      2.00000
     44     -14.0235      2.00000
     45     -13.7989      2.00000
     46     -13.5734      2.00000
     47     -13.3472      2.00000
     48     -13.1201      2.00000
     49     -12.8922      2.00000
     50     -12.6635      2.00000
     51     -12.4343      2.00000
     52     -12.2048      2.00000
     53     -11.9754      2.00000
     54     -11.7465      2.00000
     55     -11.6041      2.00000
     56     -11.5184      2.00000
     57     -11.4253      2.00000
     58     -11.2914      2.00000
     59     -11.1796      2.00000
     60     -11.1160      2.00000
     61     -11.0655      2.00000
     62     -10.9069      2.00000
     63     -10.8557      2.00000
     64     -10.8405      2.00000
     65     -10.7659      2.00000
     66     -10.7515      2.00000
     67     -10.6159      2.00000
     68     -10.5334      2.00000
     69     -10.4921      2.00000
     70     -10.4119      2.00000
     71     -10.3909      2.00000
     72     -10.2875      2.00000
     73     -10.2241      2.00000
     74     -10.1872      2.00000
     75     -10.1696      2.00000
     76     -10.0492      2.00000
     77      -9.9992      2.00000
     78      -9.9443      2.00000
     79      -9.9285      2.00000
     80      -9.8218      2.00000
     81      -9.7670      2.00000
     82      -9.7224      2.00000
     83      -9.6791      2.00000
     84      -9.6002      2.00000
     85      -9.5437      2.00000
     86      -9.5001      2.00000
     87      -9.4613      2.00000
     88      -9.3772      2.00000
     89      -9.3220      2.00000
     90      -9.2784      2.00000
     91      -9.1551      2.00000
     92      -9.0994      2.00000
     93      -9.0566      2.00000
     94      -8.9322      2.00000
     95      -8.8765      2.00000
     96      -8.8339      2.00000
     97      -8.7083      2.00000
     98      -8.6528      2.00000
     99      -8.6102      2.00000
    100      -8.4836      2.00000
    101      -8.4281      2.00000
    102      -8.3857      2.00000
    103      -8.2581      2.00000
    104      -8.2025      2.00000
    105      -8.1603      2.00000
    106      -8.0316      2.00000
    107      -7.9762      2.00000
    108      -7.9340      2.00000
    109      -7.8045      2.00000
    110      -7.7491      2.00000
    111      -7.7070      2.00000
    112      -7.5766      2.00000
    113      -7.5213      2.00000
    114      -7.4792      2.00000
    115      -7.3482      2.00000
    116      -7.2929      2.00000
    117      -7.2508      2.00000
    118      -7.1195      2.00000
    119      -7.0642      2.00000
    120      -7.0220      2.00000
    121      -6.8906      2.00000
    122      -6.8354      2.00000
    123      -6.7929      2.00000
    124      -6.6619      2.00000
    125      -6.6066      2.00000
    126      -6.5640      2.00000
    127      -6.4336      2.00000
    128      -6.3782      2.00000
    129      -6.3354      2.00000
    130      -6.2059      2.00000
    131      -6.1503      2.00000
    132      -6.1075      2.00000
    133      -5.9788      2.00000
    134      -5.9227      2.00000
    135      -5.8803      2.00000
    136      -5.7518      2.00000
    137      -5.6951      2.00000
    138      -5.6538      2.00000
    139      -5.5238      2.00000
    140      -5.4648      2.00000
    141      -5.4268      2.00000
    142      -5.2954      2.00000
    143      -5.2308      2.00000
    144      -5.1995      2.00000
    145      -5.0591      2.00000
    146      -4.9923      2.00000
    147      -4.9513      2.00000
    148      -4.8314      2.00000
    149      -4.7528      2.00000
    150      -4.7060      2.00000
    151      -4.5809      2.00000
    152      -4.5023      2.00000
    153      -4.3770      2.00000
    154      -4.3316      2.00000
    155      -4.1675      2.00000
    156      -4.0578      2.00000
    157      -3.9850      2.00000
    158      -3.8154      2.00000
    159      -3.7493      1.99987
    160      -3.6933      1.76203
    161      -3.6158      0.01337
    162      -3.4493      0.00000
    163      -3.3258      0.00000
    164      -3.2103      0.00000
    165      -2.9948      0.00000
    166      -2.9203      0.00000
    167      -2.8459      0.00000
    168      -2.5274      0.00000
    169      -2.4626      0.00000
    170      -2.2930      0.00000
    171      -2.2443      0.00000
    172      -2.1514      0.00000
    173      -1.9993      0.00000
    174      -1.8756      0.00000
    175      -1.7381      0.00000
    176      -1.6638      0.00000
    177      -1.6146      0.00000
    178      -1.5039      0.00000
    179      -1.3786      0.00000
    180      -1.2973      0.00000
    181      -1.2362      0.00000
    182      -1.1454      0.00000
    183      -1.0290      0.00000
    184      -0.9168      0.00000
    185      -0.8319      0.00000
    186      -0.8017      0.00000
    187      -0.6922      0.00000
    188      -0.5773      0.00000
    189      -0.5524      0.00000
    190      -0.4678      0.00000
    191      -0.3528      0.00000
    192      -0.2879      0.00000
    193      -0.2427      0.00000
    194      -0.1268      0.00000
    195      -0.0661      0.00000
    196      -0.0186      0.00000
    197       0.0749      0.00000
    198       0.0994      0.00000
    199       0.2069      0.00000
    200       0.2632      0.00000
    201       0.3255      0.00000
    202       0.4332      0.00000
    203       0.5527      0.00000
    204       0.6254      0.00000
    205       0.6601      0.00000
    206       0.7401      0.00000
    207       0.7807      0.00000
    208       0.8879      0.00000
    209       1.0090      0.00000
    210       1.1123      0.00000
    211       1.1160      0.00000
    212       1.1221      0.00000
    213       1.1945      0.00000
    214       1.2368      0.00000
    215       1.2405      0.00000
    216       1.2764      0.00000
    217       1.3445      0.00000
    218       1.4663      0.00000
    219       1.5149      0.00000
    220       1.5428      0.00000
    221       1.5730      0.00000
    222       1.5911      0.00000
    223       1.6944      0.00000
    224       1.7048      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.9984      2.00000
      2     -24.8351      2.00000
      3     -24.4291      2.00000
      4     -24.2342      2.00000
      5     -24.0110      2.00000
      6     -23.7826      2.00000
      7     -23.5648      2.00000
      8     -23.3446      2.00000
      9     -23.1232      2.00000
     10     -22.9013      2.00000
     11     -22.6782      2.00000
     12     -22.4541      2.00000
     13     -22.2290      2.00000
     14     -22.0033      2.00000
     15     -21.7768      2.00000
     16     -21.5493      2.00000
     17     -21.3211      2.00000
     18     -21.0920      2.00000
     19     -20.8625      2.00000
     20     -20.6329      2.00000
     21     -20.4035      2.00000
     22     -20.1748      2.00000
     23     -19.9469      2.00000
     24     -19.7203      2.00000
     25     -19.4949      2.00000
     26     -19.2704      2.00000
     27     -19.0456      2.00000
     28     -18.8240      2.00000
     29     -18.6059      2.00000
     30     -18.3662      2.00000
     31     -18.2433      2.00000
     32     -18.0970      2.00000
     33     -16.6578      2.00000
     34     -16.6405      2.00000
     35     -15.9916      2.00000
     36     -15.8495      2.00000
     37     -15.5660      2.00000
     38     -15.3531      2.00000
     39     -15.1282      2.00000
     40     -14.9076      2.00000
     41     -14.6864      2.00000
     42     -14.4648      2.00000
     43     -14.2421      2.00000
     44     -14.0184      2.00000
     45     -13.7939      2.00000
     46     -13.5684      2.00000
     47     -13.3422      2.00000
     48     -13.1151      2.00000
     49     -12.8872      2.00000
     50     -12.6585      2.00000
     51     -12.4293      2.00000
     52     -12.1998      2.00000
     53     -11.9705      2.00000
     54     -11.7416      2.00000
     55     -11.5373      2.00000
     56     -11.5135      2.00000
     57     -11.4219      2.00000
     58     -11.3537      2.00000
     59     -11.2865      2.00000
     60     -11.1500      2.00000
     61     -11.0606      2.00000
     62     -10.8993      2.00000
     63     -10.8693      2.00000
     64     -10.8356      2.00000
     65     -10.7438      2.00000
     66     -10.7241      2.00000
     67     -10.6110      2.00000
     68     -10.5917      2.00000
     69     -10.4865      2.00000
     70     -10.4164      2.00000
     71     -10.3857      2.00000
     72     -10.3209      2.00000
     73     -10.2335      2.00000
     74     -10.1884      2.00000
     75     -10.1636      2.00000
     76     -10.0595      2.00000
     77      -9.9990      2.00000
     78      -9.9527      2.00000
     79      -9.9230      2.00000
     80      -9.8239      2.00000
     81      -9.7759      2.00000
     82      -9.7280      2.00000
     83      -9.6674      2.00000
     84      -9.6022      2.00000
     85      -9.5527      2.00000
     86      -9.5043      2.00000
     87      -9.4502      2.00000
     88      -9.3779      2.00000
     89      -9.3305      2.00000
     90      -9.2826      2.00000
     91      -9.1564      2.00000
     92      -9.1078      2.00000
     93      -9.0604      2.00000
     94      -8.9342      2.00000
     95      -8.8843      2.00000
     96      -8.8374      2.00000
     97      -8.7111      2.00000
     98      -8.6600      2.00000
     99      -8.6136      2.00000
    100      -8.4872      2.00000
    101      -8.4349      2.00000
    102      -8.3888      2.00000
    103      -8.2624      2.00000
    104      -8.2089      2.00000
    105      -8.1631      2.00000
    106      -8.0367      2.00000
    107      -7.9821      2.00000
    108      -7.9366      2.00000
    109      -7.8101      2.00000
    110      -7.7546      2.00000
    111      -7.7093      2.00000
    112      -7.5828      2.00000
    113      -7.5265      2.00000
    114      -7.4814      2.00000
    115      -7.3548      2.00000
    116      -7.2979      2.00000
    117      -7.2529      2.00000
    118      -7.1263      2.00000
    119      -7.0691      2.00000
    120      -7.0241      2.00000
    121      -6.8975      2.00000
    122      -6.8402      2.00000
    123      -6.7953      2.00000
    124      -6.6687      2.00000
    125      -6.6116      2.00000
    126      -6.5666      2.00000
    127      -6.4400      2.00000
    128      -6.3836      2.00000
    129      -6.3384      2.00000
    130      -6.2118      2.00000
    131      -6.1562      2.00000
    132      -6.1108      2.00000
    133      -5.9842      2.00000
    134      -5.9292      2.00000
    135      -5.8836      2.00000
    136      -5.7573      2.00000
    137      -5.7021      2.00000
    138      -5.6571      2.00000
    139      -5.5310      2.00000
    140      -5.4725      2.00000
    141      -5.4282      2.00000
    142      -5.3040      2.00000
    143      -5.2398      2.00000
    144      -5.1975      2.00000
    145      -5.0777      2.00000
    146      -5.0025      2.00000
    147      -4.9352      2.00000
    148      -4.8439      2.00000
    149      -4.7648      2.00000
    150      -4.6887      2.00000
    151      -4.6007      2.00000
    152      -4.5026      2.00000
    153      -4.3687      2.00000
    154      -4.3042      2.00000
    155      -4.1340      2.00000
    156      -4.0425      2.00000
    157      -3.9866      2.00000
    158      -3.8116      2.00000
    159      -3.7412      1.99942
    160      -3.6729      1.17312
    161      -3.5338      0.00000
    162      -3.4216      0.00000
    163      -3.2746      0.00000
    164      -3.1495      0.00000
    165      -3.0069      0.00000
    166      -2.8807      0.00000
    167      -2.8435      0.00000
    168      -2.5133      0.00000
    169      -2.4329      0.00000
    170      -2.3217      0.00000
    171      -2.1816      0.00000
    172      -2.0986      0.00000
    173      -1.9286      0.00000
    174      -1.8728      0.00000
    175      -1.7438      0.00000
    176      -1.6411      0.00000
    177      -1.5909      0.00000
    178      -1.4606      0.00000
    179      -1.3643      0.00000
    180      -1.3440      0.00000
    181      -1.1762      0.00000
    182      -1.1218      0.00000
    183      -0.9499      0.00000
    184      -0.8944      0.00000
    185      -0.8692      0.00000
    186      -0.7253      0.00000
    187      -0.6677      0.00000
    188      -0.5021      0.00000
    189      -0.4433      0.00000
    190      -0.2778      0.00000
    191      -0.2189      0.00000
    192      -0.2127      0.00000
    193      -0.1355      0.00000
    194      -0.0530      0.00000
    195       0.0060      0.00000
    196       0.1725      0.00000
    197       0.2316      0.00000
    198       0.2711      0.00000
    199       0.3409      0.00000
    200       0.3990      0.00000
    201       0.4580      0.00000
    202       0.4921      0.00000
    203       0.5787      0.00000
    204       0.6260      0.00000
    205       0.6820      0.00000
    206       0.6852      0.00000
    207       0.8260      0.00000
    208       0.8539      0.00000
    209       0.9130      0.00000
    210       1.0336      0.00000
    211       1.0410      0.00000
    212       1.0632      0.00000
    213       1.0823      0.00000
    214       1.1412      0.00000
    215       1.1560      0.00000
    216       1.1694      0.00000
    217       1.3107      0.00000
    218       1.3696      0.00000
    219       1.3800      0.00000
    220       1.5066      0.00000
    221       1.5392      0.00000
    222       1.5583      0.00000
    223       1.5980      0.00000
    224       1.6522      0.00000

 k-point     6 :       0.4000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.9892      2.00000
      2     -24.8414      2.00000
      3     -24.4254      2.00000
      4     -24.2349      2.00000
      5     -24.0110      2.00000
      6     -23.7822      2.00000
      7     -23.5648      2.00000
      8     -23.3445      2.00000
      9     -23.1231      2.00000
     10     -22.9012      2.00000
     11     -22.6781      2.00000
     12     -22.4540      2.00000
     13     -22.2289      2.00000
     14     -22.0032      2.00000
     15     -21.7767      2.00000
     16     -21.5492      2.00000
     17     -21.3210      2.00000
     18     -21.0919      2.00000
     19     -20.8624      2.00000
     20     -20.6327      2.00000
     21     -20.4033      2.00000
     22     -20.1747      2.00000
     23     -19.9467      2.00000
     24     -19.7201      2.00000
     25     -19.4947      2.00000
     26     -19.2703      2.00000
     27     -19.0455      2.00000
     28     -18.8239      2.00000
     29     -18.6061      2.00000
     30     -18.3624      2.00000
     31     -18.2470      2.00000
     32     -18.1017      2.00000
     33     -16.6693      2.00000
     34     -16.6511      2.00000
     35     -16.0032      2.00000
     36     -15.8604      2.00000
     37     -15.5708      2.00000
     38     -15.3606      2.00000
     39     -15.1341      2.00000
     40     -14.9136      2.00000
     41     -14.6923      2.00000
     42     -14.4706      2.00000
     43     -14.2479      2.00000
     44     -14.0242      2.00000
     45     -13.7997      2.00000
     46     -13.5742      2.00000
     47     -13.3480      2.00000
     48     -13.1209      2.00000
     49     -12.8930      2.00000
     50     -12.6644      2.00000
     51     -12.4352      2.00000
     52     -12.2058      2.00000
     53     -11.9764      2.00000
     54     -11.7476      2.00000
     55     -11.5404      2.00000
     56     -11.5196      2.00000
     57     -11.4630      2.00000
     58     -11.2926      2.00000
     59     -11.2782      2.00000
     60     -11.1857      2.00000
     61     -11.0666      2.00000
     62     -10.9140      2.00000
     63     -10.8415      2.00000
     64     -10.8272      2.00000
     65     -10.7592      2.00000
     66     -10.6961      2.00000
     67     -10.6170      2.00000
     68     -10.5571      2.00000
     69     -10.4978      2.00000
     70     -10.4337      2.00000
     71     -10.3912      2.00000
     72     -10.2982      2.00000
     73     -10.2330      2.00000
     74     -10.1700      2.00000
     75     -10.1682      2.00000
     76     -10.0507      2.00000
     77      -9.9943      2.00000
     78      -9.9377      2.00000
     79      -9.9285      2.00000
     80      -9.8268      2.00000
     81      -9.7673      2.00000
     82      -9.7154      2.00000
     83      -9.6610      2.00000
     84      -9.6040      2.00000
     85      -9.5457      2.00000
     86      -9.4901      2.00000
     87      -9.4452      2.00000
     88      -9.3809      2.00000
     89      -9.3228      2.00000
     90      -9.2689      2.00000
     91      -9.1587      2.00000
     92      -9.1011      2.00000
     93      -9.0472      2.00000
     94      -8.9354      2.00000
     95      -8.8783      2.00000
     96      -8.8245      2.00000
     97      -8.7113      2.00000
     98      -8.6547      2.00000
     99      -8.6011      2.00000
    100      -8.4864      2.00000
    101      -8.4302      2.00000
    102      -8.3766      2.00000
    103      -8.2606      2.00000
    104      -8.2048      2.00000
    105      -8.1513      2.00000
    106      -8.0340      2.00000
    107      -7.9785      2.00000
    108      -7.9251      2.00000
    109      -7.8067      2.00000
    110      -7.7514      2.00000
    111      -7.6982      2.00000
    112      -7.5787      2.00000
    113      -7.5236      2.00000
    114      -7.4706      2.00000
    115      -7.3503      2.00000
    116      -7.2953      2.00000
    117      -7.2423      2.00000
    118      -7.1215      2.00000
    119      -7.0665      2.00000
    120      -7.0136      2.00000
    121      -6.8928      2.00000
    122      -6.8376      2.00000
    123      -6.7847      2.00000
    124      -6.6642      2.00000
    125      -6.6088      2.00000
    126      -6.5558      2.00000
    127      -6.4361      2.00000
    128      -6.3804      2.00000
    129      -6.3273      2.00000
    130      -6.2087      2.00000
    131      -6.1527      2.00000
    132      -6.0992      2.00000
    133      -5.9818      2.00000
    134      -5.9255      2.00000
    135      -5.8717      2.00000
    136      -5.7548      2.00000
    137      -5.6990      2.00000
    138      -5.6450      2.00000
    139      -5.5267      2.00000
    140      -5.4722      2.00000
    141      -5.4168      2.00000
    142      -5.2949      2.00000
    143      -5.2436      2.00000
    144      -5.1860      2.00000
    145      -5.0495      2.00000
    146      -5.0127      2.00000
    147      -4.9426      2.00000
    148      -4.8113      2.00000
    149      -4.7725      2.00000
    150      -4.6989      2.00000
    151      -4.5456      2.00000
    152      -4.5049      2.00000
    153      -4.3910      2.00000
    154      -4.2768      2.00000
    155      -4.1531      2.00000
    156      -4.0516      2.00000
    157      -3.9585      2.00000
    158      -3.8098      2.00000
    159      -3.7301      1.99648
    160      -3.6944      1.78194
    161      -3.5383      0.00000
    162      -3.2764      0.00000
    163      -3.0509      0.00000
    164      -2.9425      0.00000
    165      -2.9292      0.00000
    166      -2.6036      0.00000
    167      -2.5063      0.00000
    168      -2.4245      0.00000
    169      -2.3247      0.00000
    170      -2.2210      0.00000
    171      -2.0923      0.00000
    172      -1.9884      0.00000
    173      -1.8166      0.00000
    174      -1.8131      0.00000
    175      -1.7423      0.00000
    176      -1.5895      0.00000
    177      -1.5134      0.00000
    178      -1.4278      0.00000
    179      -1.3305      0.00000
    180      -1.2579      0.00000
    181      -1.2270      0.00000
    182      -1.1106      0.00000
    183      -1.0043      0.00000
    184      -0.9294      0.00000
    185      -0.8893      0.00000
    186      -0.7775      0.00000
    187      -0.7709      0.00000
    188      -0.6666      0.00000
    189      -0.6370      0.00000
    190      -0.5537      0.00000
    191      -0.4544      0.00000
    192      -0.4415      0.00000
    193      -0.3737      0.00000
    194      -0.3294      0.00000
    195      -0.2171      0.00000
    196      -0.1901      0.00000
    197      -0.1052      0.00000
    198      -0.0585      0.00000
    199       0.0082      0.00000
    200       0.1198      0.00000
    201       0.1682      0.00000
    202       0.2343      0.00000
    203       0.3458      0.00000
    204       0.3834      0.00000
    205       0.4611      0.00000
    206       0.5192      0.00000
    207       0.5725      0.00000
    208       0.6888      0.00000
    209       0.7183      0.00000
    210       0.8000      0.00000
    211       0.9171      0.00000
    212       0.9284      0.00000
    213       1.0180      0.00000
    214       1.0280      0.00000
    215       1.1319      0.00000
    216       1.1459      0.00000
    217       1.2537      0.00000
    218       1.2565      0.00000
    219       1.3748      0.00000
    220       1.4704      0.00000
    221       1.4849      0.00000
    222       1.6036      0.00000
    223       1.6150      0.00000
    224       1.7133      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -24.9837      2.00000
      2     -24.8456      2.00000
      3     -24.4230      2.00000
      4     -24.2354      2.00000
      5     -24.0110      2.00000
      6     -23.7820      2.00000
      7     -23.5648      2.00000
      8     -23.3444      2.00000
      9     -23.1230      2.00000
     10     -22.9012      2.00000
     11     -22.6781      2.00000
     12     -22.4540      2.00000
     13     -22.2288      2.00000
     14     -22.0032      2.00000
     15     -21.7766      2.00000
     16     -21.5492      2.00000
     17     -21.3209      2.00000
     18     -21.0919      2.00000
     19     -20.8624      2.00000
     20     -20.6327      2.00000
     21     -20.4032      2.00000
     22     -20.1746      2.00000
     23     -19.9467      2.00000
     24     -19.7200      2.00000
     25     -19.4946      2.00000
     26     -19.2702      2.00000
     27     -19.0453      2.00000
     28     -18.8237      2.00000
     29     -18.6063      2.00000
     30     -18.3597      2.00000
     31     -18.2491      2.00000
     32     -18.1048      2.00000
     33     -16.6758      2.00000
     34     -16.6517      2.00000
     35     -16.0115      2.00000
     36     -15.8693      2.00000
     37     -15.5797      2.00000
     38     -15.3695      2.00000
     39     -15.1426      2.00000
     40     -14.9222      2.00000
     41     -14.7009      2.00000
     42     -14.4792      2.00000
     43     -14.2565      2.00000
     44     -14.0328      2.00000
     45     -13.8083      2.00000
     46     -13.5828      2.00000
     47     -13.3566      2.00000
     48     -13.1295      2.00000
     49     -12.9016      2.00000
     50     -12.6730      2.00000
     51     -12.4438      2.00000
     52     -12.2144      2.00000
     53     -11.9850      2.00000
     54     -11.7562      2.00000
     55     -11.5399      2.00000
     56     -11.5282      2.00000
     57     -11.5133      2.00000
     58     -11.3012      2.00000
     59     -11.2375      2.00000
     60     -11.0752      2.00000
     61     -10.9999      2.00000
     62     -10.9177      2.00000
     63     -10.8502      2.00000
     64     -10.8380      2.00000
     65     -10.7677      2.00000
     66     -10.7253      2.00000
     67     -10.6256      2.00000
     68     -10.5565      2.00000
     69     -10.4368      2.00000
     70     -10.3998      2.00000
     71     -10.3873      2.00000
     72     -10.3385      2.00000
     73     -10.1802      2.00000
     74     -10.1771      2.00000
     75     -10.1301      2.00000
     76     -10.1002      2.00000
     77      -9.9435      2.00000
     78      -9.9375      2.00000
     79      -9.9118      2.00000
     80      -9.8791      2.00000
     81      -9.7164      2.00000
     82      -9.6861      2.00000
     83      -9.6689      2.00000
     84      -9.6561      2.00000
     85      -9.4927      2.00000
     86      -9.4645      2.00000
     87      -9.4531      2.00000
     88      -9.4333      2.00000
     89      -9.2710      2.00000
     90      -9.2442      2.00000
     91      -9.2107      2.00000
     92      -9.0490      2.00000
     93      -9.0228      2.00000
     94      -8.9870      2.00000
     95      -8.8263      2.00000
     96      -8.8007      2.00000
     97      -8.7625      2.00000
     98      -8.6027      2.00000
     99      -8.5776      2.00000
    100      -8.5371      2.00000
    101      -8.3782      2.00000
    102      -8.3535      2.00000
    103      -8.3108      2.00000
    104      -8.1529      2.00000
    105      -8.1284      2.00000
    106      -8.0837      2.00000
    107      -7.9267      2.00000
    108      -7.9027      2.00000
    109      -7.8560      2.00000
    110      -7.6997      2.00000
    111      -7.6761      2.00000
    112      -7.6276      2.00000
    113      -7.4721      2.00000
    114      -7.4487      2.00000
    115      -7.3988      2.00000
    116      -7.2438      2.00000
    117      -7.2205      2.00000
    118      -7.1699      2.00000
    119      -7.0150      2.00000
    120      -6.9916      2.00000
    121      -6.9411      2.00000
    122      -6.7860      2.00000
    123      -6.7623      2.00000
    124      -6.7128      2.00000
    125      -6.5571      2.00000
    126      -6.5329      2.00000
    127      -6.4851      2.00000
    128      -6.3285      2.00000
    129      -6.3037      2.00000
    130      -6.2582      2.00000
    131      -6.1006      2.00000
    132      -6.0751      2.00000
    133      -6.0318      2.00000
    134      -5.8731      2.00000
    135      -5.8474      2.00000
    136      -5.8053      2.00000
    137      -5.6460      2.00000
    138      -5.6207      2.00000
    139      -5.5773      2.00000
    140      -5.4179      2.00000
    141      -5.3948      2.00000
    142      -5.3458      2.00000
    143      -5.1865      2.00000
    144      -5.1691      2.00000
    145      -5.0926      2.00000
    146      -4.9499      2.00000
    147      -4.9398      2.00000
    148      -4.8515      2.00000
    149      -4.7228      2.00000
    150      -4.7004      2.00000
    151      -4.5425      2.00000
    152      -4.4920      2.00000
    153      -4.3966      2.00000
    154      -4.2580      2.00000
    155      -4.1864      2.00000
    156      -4.0744      2.00000
    157      -4.0113      2.00000
    158      -3.8086      2.00000
    159      -3.7250      1.99258
    160      -3.7023      1.89169
    161      -3.6376      0.14852
    162      -3.2666      0.00000
    163      -3.0665      0.00000
    164      -2.9394      0.00000
    165      -2.5391      0.00000
    166      -2.4296      0.00000
    167      -2.2722      0.00000
    168      -2.1925      0.00000
    169      -2.1243      0.00000
    170      -2.0512      0.00000
    171      -1.9927      0.00000
    172      -1.9591      0.00000
    173      -1.8765      0.00000
    174      -1.7419      0.00000
    175      -1.7027      0.00000
    176      -1.6446      0.00000
    177      -1.5319      0.00000
    178      -1.4983      0.00000
    179      -1.4534      0.00000
    180      -1.4139      0.00000
    181      -1.2749      0.00000
    182      -1.2647      0.00000
    183      -1.2267      0.00000
    184      -1.1988      0.00000
    185      -1.0445      0.00000
    186      -1.0022      0.00000
    187      -0.9783      0.00000
    188      -0.8526      0.00000
    189      -0.8172      0.00000
    190      -0.7527      0.00000
    191      -0.7452      0.00000
    192      -0.5938      0.00000
    193      -0.5334      0.00000
    194      -0.5148      0.00000
    195      -0.3685      0.00000
    196      -0.3358      0.00000
    197      -0.3049      0.00000
    198      -0.1718      0.00000
    199      -0.1430      0.00000
    200      -0.0805      0.00000
    201       0.0828      0.00000
    202       0.0850      0.00000
    203       0.1447      0.00000
    204       0.2929      0.00000
    205       0.3100      0.00000
    206       0.3708      0.00000
    207       0.5377      0.00000
    208       0.5659      0.00000
    209       0.5975      0.00000
    210       0.7660      0.00000
    211       0.8237      0.00000
    212       0.8252      0.00000
    213       0.8693      0.00000
    214       0.9949      0.00000
    215       1.0533      0.00000
    216       1.1200      0.00000
    217       1.2240      0.00000
    218       1.2820      0.00000
    219       1.2944      0.00000
    220       1.3548      0.00000
    221       1.4530      0.00000
    222       1.4722      0.00000
    223       1.5109      0.00000
    224       1.6813      0.00000

 k-point     8 :      -0.2000    0.2000   -0.0000
  band No.  band energies     occupation 
      1     -24.9898      2.00000
      2     -24.8415      2.00000
      3     -24.4254      2.00000
      4     -24.2350      2.00000
      5     -24.0110      2.00000
      6     -23.7823      2.00000
      7     -23.5648      2.00000
      8     -23.3445      2.00000
      9     -23.1231      2.00000
     10     -22.9012      2.00000
     11     -22.6781      2.00000
     12     -22.4540      2.00000
     13     -22.2289      2.00000
     14     -22.0032      2.00000
     15     -21.7767      2.00000
     16     -21.5492      2.00000
     17     -21.3210      2.00000
     18     -21.0919      2.00000
     19     -20.8624      2.00000
     20     -20.6327      2.00000
     21     -20.4033      2.00000
     22     -20.1747      2.00000
     23     -19.9468      2.00000
     24     -19.7201      2.00000
     25     -19.4947      2.00000
     26     -19.2703      2.00000
     27     -19.0455      2.00000
     28     -18.8239      2.00000
     29     -18.6062      2.00000
     30     -18.3621      2.00000
     31     -18.2467      2.00000
     32     -18.1017      2.00000
     33     -16.6682      2.00000
     34     -16.6413      2.00000
     35     -16.0055      2.00000
     36     -15.8640      2.00000
     37     -15.5803      2.00000
     38     -15.3674      2.00000
     39     -15.1421      2.00000
     40     -14.9216      2.00000
     41     -14.7003      2.00000
     42     -14.4787      2.00000
     43     -14.2560      2.00000
     44     -14.0323      2.00000
     45     -13.8078      2.00000
     46     -13.5823      2.00000
     47     -13.3561      2.00000
     48     -13.1290      2.00000
     49     -12.9011      2.00000
     50     -12.6724      2.00000
     51     -12.4432      2.00000
     52     -12.2137      2.00000
     53     -11.9844      2.00000
     54     -11.7555      2.00000
     55     -11.5904      2.00000
     56     -11.5275      2.00000
     57     -11.4706      2.00000
     58     -11.3004      2.00000
     59     -11.1893      2.00000
     60     -11.0745      2.00000
     61     -10.9798      2.00000
     62     -10.8827      2.00000
     63     -10.8495      2.00000
     64     -10.8220      2.00000
     65     -10.8079      2.00000
     66     -10.7546      2.00000
     67     -10.6249      2.00000
     68     -10.5472      2.00000
     69     -10.4562      2.00000
     70     -10.3996      2.00000
     71     -10.3575      2.00000
     72     -10.3199      2.00000
     73     -10.1911      2.00000
     74     -10.1780      2.00000
     75     -10.1356      2.00000
     76     -10.0851      2.00000
     77      -9.9681      2.00000
     78      -9.9376      2.00000
     79      -9.9076      2.00000
     80      -9.8642      2.00000
     81      -9.7359      2.00000
     82      -9.6835      2.00000
     83      -9.6800      2.00000
     84      -9.6405      2.00000
     85      -9.5124      2.00000
     86      -9.4627      2.00000
     87      -9.4623      2.00000
     88      -9.4186      2.00000
     89      -9.2915      2.00000
     90      -9.2414      2.00000
     91      -9.1962      2.00000
     92      -9.0691      2.00000
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     96      -8.7970      2.00000
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    115      -7.3864      2.00000
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    123      -6.7565      2.00000
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    126      -6.5273      2.00000
    127      -6.4722      2.00000
    128      -6.3492      2.00000
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    130      -6.2450      2.00000
    131      -6.1211      2.00000
    132      -6.0702      2.00000
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    134      -5.8935      2.00000
    135      -5.8424      2.00000
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    137      -5.6662      2.00000
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    140      -5.4385      2.00000
    141      -5.3867      2.00000
    142      -5.3342      2.00000
    143      -5.2085      2.00000
    144      -5.1564      2.00000
    145      -5.0848      2.00000
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    149      -4.7462      2.00000
    150      -4.6810      2.00000
    151      -4.5463      2.00000
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    153      -4.3906      2.00000
    154      -4.2718      2.00000
    155      -4.1973      2.00000
    156      -4.0806      2.00000
    157      -4.0338      2.00000
    158      -3.8141      2.00000
    159      -3.7455      1.99973
    160      -3.7048      1.91513
    161      -3.6534      0.48530
    162      -3.2893      0.00000
    163      -3.1283      0.00000
    164      -3.0659      0.00000
    165      -3.0161      0.00000
    166      -2.7047      0.00000
    167      -2.5154      0.00000
    168      -2.4420      0.00000
    169      -2.3432      0.00000
    170      -2.2745      0.00000
    171      -2.2051      0.00000
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    173      -1.9255      0.00000
    174      -1.8233      0.00000
    175      -1.7539      0.00000
    176      -1.6933      0.00000
    177      -1.5240      0.00000
    178      -1.4527      0.00000
    179      -1.3300      0.00000
    180      -1.2675      0.00000
    181      -1.2361      0.00000
    182      -1.1997      0.00000
    183      -1.1364      0.00000
    184      -1.0445      0.00000
    185      -1.0068      0.00000
    186      -0.8170      0.00000
    187      -0.7848      0.00000
    188      -0.7184      0.00000
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    192      -0.5607      0.00000
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    195      -0.3363      0.00000
    196      -0.1756      0.00000
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    198      -0.1119      0.00000
    199      -0.0625      0.00000
    200       0.0885      0.00000
    201       0.1137      0.00000
    202       0.1429      0.00000
    203       0.3149      0.00000
    204       0.3400      0.00000
    205       0.3477      0.00000
    206       0.4963      0.00000
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    211       0.7952      0.00000
    212       0.8048      0.00000
    213       0.9986      0.00000
    214       1.0237      0.00000
    215       1.0273      0.00000
    216       1.2196      0.00000
    217       1.2272      0.00000
    218       1.2526      0.00000
    219       1.3790      0.00000
    220       1.4558      0.00000
    221       1.4816      0.00000
    222       1.5179      0.00000
    223       1.5713      0.00000
    224       1.6833      0.00000

 k-point     9 :       0.0000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.9879      2.00000
      2     -24.8438      2.00000
      3     -24.4246      2.00000
      4     -24.2357      2.00000
      5     -24.0112      2.00000
      6     -23.7824      2.00000
      7     -23.5650      2.00000
      8     -23.3447      2.00000
      9     -23.1233      2.00000
     10     -22.9015      2.00000
     11     -22.6784      2.00000
     12     -22.4543      2.00000
     13     -22.2291      2.00000
     14     -22.0034      2.00000
     15     -21.7769      2.00000
     16     -21.5495      2.00000
     17     -21.3212      2.00000
     18     -21.0921      2.00000
     19     -20.8626      2.00000
     20     -20.6330      2.00000
     21     -20.4035      2.00000
     22     -20.1749      2.00000
     23     -19.9470      2.00000
     24     -19.7203      2.00000
     25     -19.4949      2.00000
     26     -19.2705      2.00000
     27     -19.0457      2.00000
     28     -18.8241      2.00000
     29     -18.6066      2.00000
     30     -18.3615      2.00000
     31     -18.2476      2.00000
     32     -18.1023      2.00000
     33     -16.6637      2.00000
     34     -16.6369      2.00000
     35     -16.0003      2.00000
     36     -15.8598      2.00000
     37     -15.5795      2.00000
     38     -15.3654      2.00000
     39     -15.1412      2.00000
     40     -14.9206      2.00000
     41     -14.6995      2.00000
     42     -14.4779      2.00000
     43     -14.2552      2.00000
     44     -14.0315      2.00000
     45     -13.8069      2.00000
     46     -13.5814      2.00000
     47     -13.3552      2.00000
     48     -13.1282      2.00000
     49     -12.9003      2.00000
     50     -12.6716      2.00000
     51     -12.4424      2.00000
     52     -12.2129      2.00000
     53     -11.9835      2.00000
     54     -11.7546      2.00000
     55     -11.6053      2.00000
     56     -11.5265      2.00000
     57     -11.5258      2.00000
     58     -11.2995      2.00000
     59     -11.1502      2.00000
     60     -11.0735      2.00000
     61     -10.9959      2.00000
     62     -10.8985      2.00000
     63     -10.8485      2.00000
     64     -10.8316      2.00000
     65     -10.7970      2.00000
     66     -10.7487      2.00000
     67     -10.6239      2.00000
     68     -10.5208      2.00000
     69     -10.4716      2.00000
     70     -10.3989      2.00000
     71     -10.3587      2.00000
     72     -10.2936      2.00000
     73     -10.2362      2.00000
     74     -10.1773      2.00000
     75     -10.1241      2.00000
     76     -10.0518      2.00000
     77     -10.0030      2.00000
     78      -9.9363      2.00000
     79      -9.8986      2.00000
     80      -9.8294      2.00000
     81      -9.7746      2.00000
     82      -9.6854      2.00000
     83      -9.6733      2.00000
     84      -9.6054      2.00000
     85      -9.5520      2.00000
     86      -9.4704      2.00000
     87      -9.4528      2.00000
     88      -9.3829      2.00000
     89      -9.3292      2.00000
     90      -9.2325      2.00000
     91      -9.1602      2.00000
     92      -9.1072      2.00000
     93      -9.0112      2.00000
     94      -8.9366      2.00000
     95      -8.8843      2.00000
     96      -8.7892      2.00000
     97      -8.7122      2.00000
     98      -8.6605      2.00000
     99      -8.5661      2.00000
    100      -8.4870      2.00000
    101      -8.4358      2.00000
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    105      -8.1171      2.00000
    106      -8.0340      2.00000
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    114      -7.4374      2.00000
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    127      -6.4360      2.00000
    128      -6.3857      2.00000
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    131      -6.1579      2.00000
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    158      -3.8158      2.00000
    159      -3.7412      1.99942
    160      -3.7243      1.99182
    161      -3.7022      1.89043
    162      -3.3699      0.00000
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    164      -2.9715      0.00000
    165      -2.8703      0.00000
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    169      -2.3820      0.00000
    170      -2.2562      0.00000
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    173      -1.9339      0.00000
    174      -1.9046      0.00000
    175      -1.7968      0.00000
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    177      -1.6689      0.00000
    178      -1.5723      0.00000
    179      -1.5365      0.00000
    180      -1.4303      0.00000
    181      -1.3523      0.00000
    182      -1.2944      0.00000
    183      -1.2077      0.00000
    184      -1.0926      0.00000
    185      -1.0771      0.00000
    186      -0.9808      0.00000
    187      -0.8904      0.00000
    188      -0.8533      0.00000
    189      -0.7576      0.00000
    190      -0.6303      0.00000
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    192      -0.5332      0.00000
    193      -0.4117      0.00000
    194      -0.3978      0.00000
    195      -0.3090      0.00000
    196      -0.1819      0.00000
    197      -0.0839      0.00000
    198      -0.0497      0.00000
    199       0.0433      0.00000
    200       0.1422      0.00000
    201       0.1977      0.00000
    202       0.2693      0.00000
    203       0.3691      0.00000
    204       0.4957      0.00000
    205       0.5966      0.00000
    206       0.6217      0.00000
    207       0.7230      0.00000
    208       0.7376      0.00000
    209       0.7835      0.00000
    210       0.8247      0.00000
    211       0.8364      0.00000
    212       0.9511      0.00000
    213       1.0341      0.00000
    214       1.0532      0.00000
    215       1.1263      0.00000
    216       1.1796      0.00000
    217       1.2701      0.00000
    218       1.2816      0.00000
    219       1.3225      0.00000
    220       1.3612      0.00000
    221       1.4083      0.00000
    222       1.5101      0.00000
    223       1.5286      0.00000
    224       1.5651      0.00000

 k-point    10 :       0.2000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.9899      2.00000
      2     -24.8419      2.00000
      3     -24.4256      2.00000
      4     -24.2353      2.00000
      5     -24.0112      2.00000
      6     -23.7825      2.00000
      7     -23.5650      2.00000
      8     -23.3447      2.00000
      9     -23.1233      2.00000
     10     -22.9015      2.00000
     11     -22.6784      2.00000
     12     -22.4543      2.00000
     13     -22.2291      2.00000
     14     -22.0035      2.00000
     15     -21.7769      2.00000
     16     -21.5495      2.00000
     17     -21.3212      2.00000
     18     -21.0922      2.00000
     19     -20.8627      2.00000
     20     -20.6330      2.00000
     21     -20.4036      2.00000
     22     -20.1749      2.00000
     23     -19.9470      2.00000
     24     -19.7204      2.00000
     25     -19.4950      2.00000
     26     -19.2705      2.00000
     27     -19.0457      2.00000
     28     -18.8241      2.00000
     29     -18.6065      2.00000
     30     -18.3628      2.00000
     31     -18.2467      2.00000
     32     -18.1015      2.00000
     33     -16.6614      2.00000
     34     -16.6424      2.00000
     35     -15.9958      2.00000
     36     -15.8546      2.00000
     37     -15.5705      2.00000
     38     -15.3581      2.00000
     39     -15.1330      2.00000
     40     -14.9125      2.00000
     41     -14.6913      2.00000
     42     -14.4696      2.00000
     43     -14.2469      2.00000
     44     -14.0233      2.00000
     45     -13.7987      2.00000
     46     -13.5732      2.00000
     47     -13.3470      2.00000
     48     -13.1199      2.00000
     49     -12.8920      2.00000
     50     -12.6634      2.00000
     51     -12.4342      2.00000
     52     -12.2047      2.00000
     53     -11.9753      2.00000
     54     -11.7465      2.00000
     55     -11.5843      2.00000
     56     -11.5184      2.00000
     57     -11.4836      2.00000
     58     -11.2914      2.00000
     59     -11.2328      2.00000
     60     -11.1852      2.00000
     61     -11.0654      2.00000
     62     -10.9210      2.00000
     63     -10.8404      2.00000
     64     -10.8200      2.00000
     65     -10.7571      2.00000
     66     -10.7010      2.00000
     67     -10.6158      2.00000
     68     -10.5436      2.00000
     69     -10.5162      2.00000
     70     -10.4214      2.00000
     71     -10.3905      2.00000
     72     -10.2935      2.00000
     73     -10.2338      2.00000
     74     -10.1746      2.00000
     75     -10.1685      2.00000
     76     -10.0486      2.00000
     77      -9.9892      2.00000
     78      -9.9378      2.00000
     79      -9.9279      2.00000
     80      -9.8262      2.00000
     81      -9.7646      2.00000
     82      -9.7161      2.00000
     83      -9.6705      2.00000
     84      -9.6024      2.00000
     85      -9.5410      2.00000
     86      -9.4910      2.00000
     87      -9.4555      2.00000
     88      -9.3794      2.00000
     89      -9.3186      2.00000
     90      -9.2696      2.00000
     91      -9.1573      2.00000
     92      -9.0972      2.00000
     93      -9.0475      2.00000
     94      -8.9340      2.00000
     95      -8.8747      2.00000
     96      -8.8244      2.00000
     97      -8.7100      2.00000
     98      -8.6514      2.00000
     99      -8.6006      2.00000
    100      -8.4851      2.00000
    101      -8.4272      2.00000
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    103      -8.2594      2.00000
    104      -8.2020      2.00000
    105      -8.1501      2.00000
    106      -8.0329      2.00000
    107      -7.9760      2.00000
    108      -7.9236      2.00000
    109      -7.8056      2.00000
    110      -7.7493      2.00000
    111      -7.6964      2.00000
    112      -7.5777      2.00000
    113      -7.5218      2.00000
    114      -7.4685      2.00000
    115      -7.3493      2.00000
    116      -7.2936      2.00000
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    118      -7.1205      2.00000
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    121      -6.8917      2.00000
    122      -6.8361      2.00000
    123      -6.7825      2.00000
    124      -6.6631      2.00000
    125      -6.6073      2.00000
    126      -6.5538      2.00000
    127      -6.4349      2.00000
    128      -6.3787      2.00000
    129      -6.3255      2.00000
    130      -6.2073      2.00000
    131      -6.1505      2.00000
    132      -6.0978      2.00000
    133      -5.9803      2.00000
    134      -5.9230      2.00000
    135      -5.8706      2.00000
    136      -5.7535      2.00000
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    138      -5.6438      2.00000
    139      -5.5249      2.00000
    140      -5.4677      2.00000
    141      -5.4142      2.00000
    142      -5.2944      2.00000
    143      -5.2385      2.00000
    144      -5.1840      2.00000
    145      -5.0560      2.00000
    146      -5.0031      2.00000
    147      -4.9287      2.00000
    148      -4.8221      2.00000
    149      -4.7669      2.00000
    150      -4.6686      2.00000
    151      -4.5764      2.00000
    152      -4.5029      2.00000
    153      -4.3379      2.00000
    154      -4.3089      2.00000
    155      -4.1774      2.00000
    156      -4.0225      2.00000
    157      -3.9687      2.00000
    158      -3.8133      2.00000
    159      -3.7248      1.99234
    160      -3.6776      1.34229
    161      -3.5686      0.00000
    162      -3.3214      0.00000
    163      -3.1297      0.00000
    164      -3.0472      0.00000
    165      -2.9142      0.00000
    166      -2.7404      0.00000
    167      -2.5443      0.00000
    168      -2.5234      0.00000
    169      -2.4266      0.00000
    170      -2.2399      0.00000
    171      -2.1520      0.00000
    172      -1.9834      0.00000
    173      -1.9376      0.00000
    174      -1.8677      0.00000
    175      -1.7040      0.00000
    176      -1.6584      0.00000
    177      -1.5229      0.00000
    178      -1.4342      0.00000
    179      -1.3774      0.00000
    180      -1.3030      0.00000
    181      -1.2177      0.00000
    182      -1.1648      0.00000
    183      -1.0633      0.00000
    184      -0.9935      0.00000
    185      -0.9386      0.00000
    186      -0.7690      0.00000
    187      -0.7153      0.00000
    188      -0.7030      0.00000
    189      -0.6733      0.00000
    190      -0.5987      0.00000
    191      -0.5437      0.00000
    192      -0.4869      0.00000
    193      -0.4230      0.00000
    194      -0.3190      0.00000
    195      -0.2624      0.00000
    196      -0.1865      0.00000
    197      -0.0940      0.00000
    198      -0.0380      0.00000
    199      -0.0138      0.00000
    200       0.1238      0.00000
    201       0.1324      0.00000
    202       0.1873      0.00000
    203       0.2833      0.00000
    204       0.3585      0.00000
    205       0.4135      0.00000
    206       0.5859      0.00000
    207       0.6049      0.00000
    208       0.6404      0.00000
    209       0.6888      0.00000
    210       0.8014      0.00000
    211       0.8139      0.00000
    212       0.8680      0.00000
    213       1.0006      0.00000
    214       1.0423      0.00000
    215       1.0962      0.00000
    216       1.1440      0.00000
    217       1.2708      0.00000
    218       1.3247      0.00000
    219       1.3446      0.00000
    220       1.4822      0.00000
    221       1.4992      0.00000
    222       1.5327      0.00000
    223       1.5533      0.00000
    224       1.6427      0.00000

 k-point    11 :       0.4000    0.4000   -0.0000
  band No.  band energies     occupation 
      1     -24.9873      2.00000
      2     -24.8432      2.00000
      3     -24.4248      2.00000
      4     -24.2353      2.00000
      5     -24.0113      2.00000
      6     -23.7824      2.00000
      7     -23.5650      2.00000
      8     -23.3447      2.00000
      9     -23.1233      2.00000
     10     -22.9015      2.00000
     11     -22.6784      2.00000
     12     -22.4543      2.00000
     13     -22.2291      2.00000
     14     -22.0034      2.00000
     15     -21.7769      2.00000
     16     -21.5495      2.00000
     17     -21.3212      2.00000
     18     -21.0922      2.00000
     19     -20.8626      2.00000
     20     -20.6330      2.00000
     21     -20.4035      2.00000
     22     -20.1749      2.00000
     23     -19.9470      2.00000
     24     -19.7203      2.00000
     25     -19.4949      2.00000
     26     -19.2705      2.00000
     27     -19.0457      2.00000
     28     -18.8241      2.00000
     29     -18.6064      2.00000
     30     -18.3621      2.00000
     31     -18.2476      2.00000
     32     -18.1029      2.00000
     33     -16.6645      2.00000
     34     -16.6512      2.00000
     35     -15.9975      2.00000
     36     -15.8551      2.00000
     37     -15.5650      2.00000
     38     -15.3552      2.00000
     39     -15.1281      2.00000
     40     -14.9078      2.00000
     41     -14.6864      2.00000
     42     -14.4648      2.00000
     43     -14.2420      2.00000
     44     -14.0184      2.00000
     45     -13.7938      2.00000
     46     -13.5683      2.00000
     47     -13.3422      2.00000
     48     -13.1151      2.00000
     49     -12.8872      2.00000
     50     -12.6585      2.00000
     51     -12.4294      2.00000
     52     -12.1999      2.00000
     53     -11.9706      2.00000
     54     -11.7418      2.00000
     55     -11.5137      2.00000
     56     -11.4911      2.00000
     57     -11.4421      2.00000
     58     -11.4222      2.00000
     59     -11.2884      2.00000
     60     -11.2867      2.00000
     61     -11.0607      2.00000
     62     -10.8633      2.00000
     63     -10.8479      2.00000
     64     -10.8357      2.00000
     65     -10.7519      2.00000
     66     -10.6880      2.00000
     67     -10.6112      2.00000
     68     -10.5919      2.00000
     69     -10.5578      2.00000
     70     -10.3897      2.00000
     71     -10.3853      2.00000
     72     -10.3181      2.00000
     73     -10.2733      2.00000
     74     -10.1628      2.00000
     75     -10.1493      2.00000
     76     -10.0480      2.00000
     77     -10.0310      2.00000
     78      -9.9232      2.00000
     79      -9.9171      2.00000
     80      -9.8235      2.00000
     81      -9.8040      2.00000
     82      -9.6959      2.00000
     83      -9.6541      2.00000
     84      -9.5977      2.00000
     85      -9.5800      2.00000
     86      -9.4706      2.00000
     87      -9.4390      2.00000
     88      -9.3756      2.00000
     89      -9.3568      2.00000
     90      -9.2491      2.00000
     91      -9.1533      2.00000
     92      -9.1352      2.00000
     93      -9.0265      2.00000
     94      -8.9303      2.00000
     95      -8.9130      2.00000
     96      -8.8029      2.00000
     97      -8.7067      2.00000
     98      -8.6898      2.00000
     99      -8.5787      2.00000
    100      -8.4821      2.00000
    101      -8.4658      2.00000
    102      -8.3534      2.00000
    103      -8.2568      2.00000
    104      -8.2407      2.00000
    105      -8.1274      2.00000
    106      -8.0306      2.00000
    107      -8.0147      2.00000
    108      -7.9005      2.00000
    109      -7.8036      2.00000
    110      -7.7879      2.00000
    111      -7.6730      2.00000
    112      -7.5761      2.00000
    113      -7.5604      2.00000
    114      -7.4448      2.00000
    115      -7.3480      2.00000
    116      -7.3322      2.00000
    117      -7.2163      2.00000
    118      -7.1194      2.00000
    119      -7.1037      2.00000
    120      -6.9876      2.00000
    121      -6.8907      2.00000
    122      -6.8749      2.00000
    123      -6.7588      2.00000
    124      -6.6620      2.00000
    125      -6.6462      2.00000
    126      -6.5304      2.00000
    127      -6.4335      2.00000
    128      -6.4179      2.00000
    129      -6.3025      2.00000
    130      -6.2056      2.00000
    131      -6.1900      2.00000
    132      -6.0753      2.00000
    133      -5.9783      2.00000
    134      -5.9627      2.00000
    135      -5.8482      2.00000
    136      -5.7514      2.00000
    137      -5.7359      2.00000
    138      -5.6215      2.00000
    139      -5.5243      2.00000
    140      -5.5089      2.00000
    141      -5.3904      2.00000
    142      -5.2955      2.00000
    143      -5.2810      2.00000
    144      -5.1538      2.00000
    145      -5.0639      2.00000
    146      -5.0400      2.00000
    147      -4.8955      2.00000
    148      -4.8288      2.00000
    149      -4.8052      2.00000
    150      -4.6386      2.00000
    151      -4.5824      2.00000
    152      -4.5045      2.00000
    153      -4.3436      2.00000
    154      -4.2746      2.00000
    155      -4.1261      2.00000
    156      -4.0174      2.00000
    157      -3.9727      2.00000
    158      -3.8073      2.00000
    159      -3.7068      1.93068
    160      -3.6618      0.76337
    161      -3.3575      0.00000
    162      -3.2379      0.00000
    163      -3.0503      0.00000
    164      -2.8734      0.00000
    165      -2.7663      0.00000
    166      -2.7498      0.00000
    167      -2.4404      0.00000
    168      -2.3603      0.00000
    169      -2.2801      0.00000
    170      -2.1764      0.00000
    171      -2.0973      0.00000
    172      -1.9514      0.00000
    173      -1.8513      0.00000
    174      -1.8191      0.00000
    175      -1.6966      0.00000
    176      -1.6701      0.00000
    177      -1.6470      0.00000
    178      -1.5756      0.00000
    179      -1.4232      0.00000
    180      -1.3339      0.00000
    181      -1.2246      0.00000
    182      -1.1684      0.00000
    183      -1.1299      0.00000
    184      -1.0935      0.00000
    185      -0.9616      0.00000
    186      -0.8642      0.00000
    187      -0.7652      0.00000
    188      -0.7328      0.00000
    189      -0.6376      0.00000
    190      -0.5129      0.00000
    191      -0.4646      0.00000
    192      -0.4123      0.00000
    193      -0.2872      0.00000
    194      -0.1895      0.00000
    195      -0.1860      0.00000
    196      -0.0620      0.00000
    197       0.0363      0.00000
    198       0.1638      0.00000
    199       0.2348      0.00000
    200       0.2488      0.00000
    201       0.2618      0.00000
    202       0.3904      0.00000
    203       0.4194      0.00000
    204       0.4455      0.00000
    205       0.4879      0.00000
    206       0.5374      0.00000
    207       0.6179      0.00000
    208       0.6243      0.00000
    209       0.7149      0.00000
    210       0.7820      0.00000
    211       0.8238      0.00000
    212       0.8460      0.00000
    213       0.9288      0.00000
    214       0.9426      0.00000
    215       1.0041      0.00000
    216       1.0746      0.00000
    217       1.1707      0.00000
    218       1.1935      0.00000
    219       1.3033      0.00000
    220       1.3278      0.00000
    221       1.3845      0.00000
    222       1.3991      0.00000
    223       1.5132      0.00000
    224       1.5322      0.00000

 k-point    12 :      -0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9838      2.00000
      2     -24.8458      2.00000
      3     -24.4234      2.00000
      4     -24.2356      2.00000
      5     -24.0113      2.00000
      6     -23.7823      2.00000
      7     -23.5650      2.00000
      8     -23.3447      2.00000
      9     -23.1233      2.00000
     10     -22.9014      2.00000
     11     -22.6783      2.00000
     12     -22.4542      2.00000
     13     -22.2290      2.00000
     14     -22.0034      2.00000
     15     -21.7769      2.00000
     16     -21.5494      2.00000
     17     -21.3211      2.00000
     18     -21.0921      2.00000
     19     -20.8626      2.00000
     20     -20.6329      2.00000
     21     -20.4035      2.00000
     22     -20.1748      2.00000
     23     -19.9469      2.00000
     24     -19.7203      2.00000
     25     -19.4949      2.00000
     26     -19.2704      2.00000
     27     -19.0456      2.00000
     28     -18.8240      2.00000
     29     -18.6066      2.00000
     30     -18.3604      2.00000
     31     -18.2489      2.00000
     32     -18.1048      2.00000
     33     -16.6683      2.00000
     34     -16.6517      2.00000
     35     -16.0026      2.00000
     36     -15.8606      2.00000
     37     -15.5705      2.00000
     38     -15.3607      2.00000
     39     -15.1335      2.00000
     40     -14.9132      2.00000
     41     -14.6918      2.00000
     42     -14.4701      2.00000
     43     -14.2474      2.00000
     44     -14.0238      2.00000
     45     -13.7992      2.00000
     46     -13.5737      2.00000
     47     -13.3475      2.00000
     48     -13.1204      2.00000
     49     -12.8925      2.00000
     50     -12.6639      2.00000
     51     -12.4347      2.00000
     52     -12.2053      2.00000
     53     -11.9760      2.00000
     54     -11.7471      2.00000
     55     -11.5445      2.00000
     56     -11.5191      2.00000
     57     -11.4685      2.00000
     58     -11.3131      2.00000
     59     -11.2921      2.00000
     60     -11.2380      2.00000
     61     -11.0661      2.00000
     62     -10.9155      2.00000
     63     -10.8411      2.00000
     64     -10.8092      2.00000
     65     -10.7222      2.00000
     66     -10.6816      2.00000
     67     -10.6166      2.00000
     68     -10.5992      2.00000
     69     -10.5206      2.00000
     70     -10.4138      2.00000
     71     -10.3907      2.00000
     72     -10.3273      2.00000
     73     -10.2159      2.00000
     74     -10.1683      2.00000
     75     -10.1487      2.00000
     76     -10.0771      2.00000
     77      -9.9733      2.00000
     78      -9.9288      2.00000
     79      -9.9241      2.00000
     80      -9.8562      2.00000
     81      -9.7493      2.00000
     82      -9.7029      2.00000
     83      -9.6590      2.00000
     84      -9.6285      2.00000
     85      -9.5255      2.00000
     86      -9.4773      2.00000
     87      -9.4440      2.00000
     88      -9.4061      2.00000
     89      -9.3038      2.00000
     90      -9.2559      2.00000
     91      -9.1840      2.00000
     92      -9.0825      2.00000
     93      -9.0333      2.00000
     94      -8.9608      2.00000
     95      -8.8603      2.00000
     96      -8.8097      2.00000
     97      -8.7371      2.00000
     98      -8.6373      2.00000
     99      -8.5854      2.00000
    100      -8.5125      2.00000
    101      -8.4133      2.00000
    102      -8.3602      2.00000
    103      -8.2869      2.00000
    104      -8.1884      2.00000
    105      -8.1341      2.00000
    106      -8.0605      2.00000
    107      -7.9626      2.00000
    108      -7.9073      2.00000
    109      -7.8334      2.00000
    110      -7.7360      2.00000
    111      -7.6797      2.00000
    112      -7.6056      2.00000
    113      -7.5086      2.00000
    114      -7.4516      2.00000
    115      -7.3773      2.00000
    116      -7.2805      2.00000
    117      -7.2231      2.00000
    118      -7.1488      2.00000
    119      -7.0519      2.00000
    120      -6.9943      2.00000
    121      -6.9200      2.00000
    122      -6.8229      2.00000
    123      -6.7656      2.00000
    124      -6.6915      2.00000
    125      -6.5939      2.00000
    126      -6.5371      2.00000
    127      -6.4634      2.00000
    128      -6.3651      2.00000
    129      -6.3092      2.00000
    130      -6.2358      2.00000
    131      -6.1368      2.00000
    132      -6.0819      2.00000
    133      -6.0087      2.00000
    134      -5.9093      2.00000
    135      -5.8550      2.00000
    136      -5.7816      2.00000
    137      -5.6825      2.00000
    138      -5.6284      2.00000
    139      -5.5531      2.00000
    140      -5.4562      2.00000
    141      -5.3994      2.00000
    142      -5.3223      2.00000
    143      -5.2300      2.00000
    144      -5.1627      2.00000
    145      -5.0762      2.00000
    146      -5.0010      2.00000
    147      -4.9151      2.00000
    148      -4.8388      2.00000
    149      -4.7685      2.00000
    150      -4.6576      2.00000
    151      -4.5640      2.00000
    152      -4.4973      2.00000
    153      -4.3502      2.00000
    154      -4.2731      2.00000
    155      -4.1590      2.00000
    156      -4.0350      2.00000
    157      -3.9567      2.00000
    158      -3.8085      2.00000
    159      -3.7058      1.92369
    160      -3.6770      1.32082
    161      -3.4277      0.00000
    162      -3.2764      0.00000
    163      -3.0125      0.00000
    164      -2.9511      0.00000
    165      -2.5606      0.00000
    166      -2.4837      0.00000
    167      -2.2620      0.00000
    168      -2.2103      0.00000
    169      -2.1788      0.00000
    170      -2.0964      0.00000
    171      -2.0233      0.00000
    172      -1.9567      0.00000
    173      -1.8853      0.00000
    174      -1.8312      0.00000
    175      -1.7030      0.00000
    176      -1.6652      0.00000
    177      -1.6335      0.00000
    178      -1.5073      0.00000
    179      -1.4466      0.00000
    180      -1.4029      0.00000
    181      -1.2493      0.00000
    182      -1.1818      0.00000
    183      -1.1689      0.00000
    184      -1.1361      0.00000
    185      -1.0548      0.00000
    186      -0.9701      0.00000
    187      -0.9438      0.00000
    188      -0.7949      0.00000
    189      -0.7418      0.00000
    190      -0.7153      0.00000
    191      -0.6811      0.00000
    192      -0.5461      0.00000
    193      -0.5164      0.00000
    194      -0.4922      0.00000
    195      -0.4099      0.00000
    196      -0.2925      0.00000
    197      -0.2684      0.00000
    198      -0.0678      0.00000
    199      -0.0436      0.00000
    200      -0.0316      0.00000
    201       0.0681      0.00000
    202       0.1585      0.00000
    203       0.1821      0.00000
    204       0.2993      0.00000
    205       0.3850      0.00000
    206       0.4085      0.00000
    207       0.6121      0.00000
    208       0.6358      0.00000
    209       0.6766      0.00000
    210       0.7607      0.00000
    211       0.8387      0.00000
    212       0.8402      0.00000
    213       0.8638      0.00000
    214       1.0536      0.00000
    215       1.0685      0.00000
    216       1.0923      0.00000
    217       1.2189      0.00000
    218       1.2972      0.00000
    219       1.3210      0.00000
    220       1.4501      0.00000
    221       1.5260      0.00000
    222       1.5344      0.00000
    223       1.5497      0.00000
    224       1.6458      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -24.9842      2.00000
      2     -24.8462      2.00000
      3     -24.4232      2.00000
      4     -24.2359      2.00000
      5     -24.0112      2.00000
      6     -23.7823      2.00000
      7     -23.5650      2.00000
      8     -23.3447      2.00000
      9     -23.1233      2.00000
     10     -22.9014      2.00000
     11     -22.6783      2.00000
     12     -22.4542      2.00000
     13     -22.2290      2.00000
     14     -22.0034      2.00000
     15     -21.7769      2.00000
     16     -21.5494      2.00000
     17     -21.3211      2.00000
     18     -21.0921      2.00000
     19     -20.8626      2.00000
     20     -20.6329      2.00000
     21     -20.4035      2.00000
     22     -20.1748      2.00000
     23     -19.9469      2.00000
     24     -19.7203      2.00000
     25     -19.4949      2.00000
     26     -19.2704      2.00000
     27     -19.0456      2.00000
     28     -18.8240      2.00000
     29     -18.6067      2.00000
     30     -18.3600      2.00000
     31     -18.2489      2.00000
     32     -18.1044      2.00000
     33     -16.6680      2.00000
     34     -16.6428      2.00000
     35     -16.0044      2.00000
     36     -15.8636      2.00000
     37     -15.5794      2.00000
     38     -15.3670      2.00000
     39     -15.1416      2.00000
     40     -14.9211      2.00000
     41     -14.6998      2.00000
     42     -14.4782      2.00000
     43     -14.2555      2.00000
     44     -14.0318      2.00000
     45     -13.8073      2.00000
     46     -13.5818      2.00000
     47     -13.3556      2.00000
     48     -13.1285      2.00000
     49     -12.9006      2.00000
     50     -12.6720      2.00000
     51     -12.4428      2.00000
     52     -12.2133      2.00000
     53     -11.9839      2.00000
     54     -11.7550      2.00000
     55     -11.5607      2.00000
     56     -11.5435      2.00000
     57     -11.5270      2.00000
     58     -11.3000      2.00000
     59     -11.2207      2.00000
     60     -11.0740      2.00000
     61     -11.0017      2.00000
     62     -10.9137      2.00000
     63     -10.8490      2.00000
     64     -10.8374      2.00000
     65     -10.7632      2.00000
     66     -10.7164      2.00000
     67     -10.6244      2.00000
     68     -10.5564      2.00000
     69     -10.4542      2.00000
     70     -10.3991      2.00000
     71     -10.3786      2.00000
     72     -10.3207      2.00000
     73     -10.1993      2.00000
     74     -10.1773      2.00000
     75     -10.1281      2.00000
     76     -10.0753      2.00000
     77      -9.9695      2.00000
     78      -9.9370      2.00000
     79      -9.9039      2.00000
     80      -9.8538      2.00000
     81      -9.7462      2.00000
     82      -9.6793      2.00000
     83      -9.6783      2.00000
     84      -9.6297      2.00000
     85      -9.5205      2.00000
     86      -9.4632      2.00000
     87      -9.4581      2.00000
     88      -9.4061      2.00000
     89      -9.2991      2.00000
     90      -9.2377      2.00000
     91      -9.1842      2.00000
     92      -9.0767      2.00000
     93      -9.0164      2.00000
     94      -8.9609      2.00000
     95      -8.8534      2.00000
     96      -8.7943      2.00000
     97      -8.7368      2.00000
     98      -8.6294      2.00000
     99      -8.5711      2.00000
    100      -8.5119      2.00000
    101      -8.4044      2.00000
    102      -8.3470      2.00000
    103      -8.2861      2.00000
    104      -8.1786      2.00000
    105      -8.1219      2.00000
    106      -8.0595      2.00000
    107      -7.9521      2.00000
    108      -7.8961      2.00000
    109      -7.8322      2.00000
    110      -7.7248      2.00000
    111      -7.6695      2.00000
    112      -7.6042      2.00000
    113      -7.4969      2.00000
    114      -7.4421      2.00000
    115      -7.3757      2.00000
    116      -7.2684      2.00000
    117      -7.2139      2.00000
    118      -7.1470      2.00000
    119      -7.0397      2.00000
    120      -6.9850      2.00000
    121      -6.9182      2.00000
    122      -6.8109      2.00000
    123      -6.7557      2.00000
    124      -6.6897      2.00000
    125      -6.5823      2.00000
    126      -6.5263      2.00000
    127      -6.4617      2.00000
    128      -6.3541      2.00000
    129      -6.2971      2.00000
    130      -6.2343      2.00000
    131      -6.1265      2.00000
    132      -6.0686      2.00000
    133      -6.0074      2.00000
    134      -5.8991      2.00000
    135      -5.8408      2.00000
    136      -5.7805      2.00000
    137      -5.6721      2.00000
    138      -5.6140      2.00000
    139      -5.5520      2.00000
    140      -5.4417      2.00000
    141      -5.3876      2.00000
    142      -5.3212      2.00000
    143      -5.2088      2.00000
    144      -5.1613      2.00000
    145      -5.0738      2.00000
    146      -4.9648      2.00000
    147      -4.9293      2.00000
    148      -4.8359      2.00000
    149      -4.7268      2.00000
    150      -4.6847      2.00000
    151      -4.5529      2.00000
    152      -4.4935      2.00000
    153      -4.3642      2.00000
    154      -4.2559      2.00000
    155      -4.2234      2.00000
    156      -4.0509      2.00000
    157      -4.0057      2.00000
    158      -3.8129      2.00000
    159      -3.7265      1.99396
    160      -3.6960      1.80986
    161      -3.6513      0.42464
    162      -3.3205      0.00000
    163      -3.1353      0.00000
    164      -2.9918      0.00000
    165      -2.5886      0.00000
    166      -2.5076      0.00000
    167      -2.3740      0.00000
    168      -2.2867      0.00000
    169      -2.2341      0.00000
    170      -2.2108      0.00000
    171      -2.1136      0.00000
    172      -1.9690      0.00000
    173      -1.9393      0.00000
    174      -1.8603      0.00000
    175      -1.7666      0.00000
    176      -1.7225      0.00000
    177      -1.6855      0.00000
    178      -1.5999      0.00000
    179      -1.5087      0.00000
    180      -1.4549      0.00000
    181      -1.2936      0.00000
    182      -1.2384      0.00000
    183      -1.2071      0.00000
    184      -1.1433      0.00000
    185      -1.0552      0.00000
    186      -1.0014      0.00000
    187      -0.9148      0.00000
    188      -0.8320      0.00000
    189      -0.8228      0.00000
    190      -0.7744      0.00000
    191      -0.6780      0.00000
    192      -0.6067      0.00000
    193      -0.5481      0.00000
    194      -0.3843      0.00000
    195      -0.3683      0.00000
    196      -0.3236      0.00000
    197      -0.2930      0.00000
    198      -0.1577      0.00000
    199      -0.0990      0.00000
    200      -0.0809      0.00000
    201       0.0680      0.00000
    202       0.1269      0.00000
    203       0.1393      0.00000
    204       0.2944      0.00000
    205       0.3536      0.00000
    206       0.4345      0.00000
    207       0.5217      0.00000
    208       0.5482      0.00000
    209       0.5807      0.00000
    210       0.6668      0.00000
    211       0.7496      0.00000
    212       0.8085      0.00000
    213       0.9780      0.00000
    214       1.0368      0.00000
    215       1.0449      0.00000
    216       1.1604      0.00000
    217       1.2068      0.00000
    218       1.2654      0.00000
    219       1.2752      0.00000
    220       1.3243      0.00000
    221       1.4356      0.00000
    222       1.4709      0.00000
    223       1.4941      0.00000
    224       1.6619      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
 10.480  13.943   0.001  -0.001   0.002  -0.005   0.007  -0.010
 13.943  18.549   0.002  -0.002   0.003  -0.007   0.009  -0.014
  0.001   0.002  -4.563   0.007  -0.008   8.923  -0.011   0.013
 -0.001  -0.002   0.007  -4.570   0.014  -0.011   8.934  -0.022
  0.002   0.003  -0.008   0.014  -4.576   0.013  -0.022   8.943
 -0.005  -0.007   8.923  -0.011   0.013 -19.599   0.016  -0.019
  0.007   0.009  -0.011   8.934  -0.022   0.016 -19.616   0.032
 -0.010  -0.014   0.013  -0.022   8.943  -0.019   0.032 -19.629
 total augmentation occupancy for first ion, spin component:           1
  8.562  -3.837   0.434  -0.682   0.873   0.081  -0.128   0.162
 -3.837   1.841  -0.271   0.421  -0.543  -0.049   0.078  -0.098
  0.434  -0.271   1.343  -0.235   0.295   0.095  -0.037   0.045
 -0.682   0.421  -0.235   1.585  -0.474  -0.037   0.133  -0.074
  0.873  -0.543   0.295  -0.474   1.794   0.045  -0.074   0.164
  0.081  -0.049   0.095  -0.037   0.045   0.008  -0.005   0.007
 -0.128   0.078  -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      6.5657: real time      6.6224
    FORLOC:  cpu time      0.4827: real time      0.4854
    FORNL :  cpu time     36.3629: real time     36.7237
    STRESS:  cpu time    192.4781: real time    194.2825
    FORCOR:  cpu time      1.2212: real time      1.2411
    FORHAR:  cpu time      0.7098: real time      0.7147
    MIXING:  cpu time      0.0879: real time      0.0882
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -6.29794

 E6    (eV) :    -4.7099
 E8    (eV) :    -1.5881
 % E8        : 25.22
    FORVDW:  cpu time      1.1579: real time      1.1649

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   171.05847   171.05847   171.05847
  Ewald  507262.05078503612.78001************  2540.94349 -1934.05620 -4167.51057
  Hartree509261.89668508291.23835************   731.77150  -517.32804 -1210.23281
  E(xc)   -1228.14088 -1246.45778 -1236.75580    12.33736    -9.65694   -20.11223
  Local  ************************************ -2986.00855  2218.90810  4906.40641
  n-local  -535.77896  -466.43271  -504.11650   -45.30158    36.16311    72.81024
  augment    17.85843    18.42271    18.11385    -0.36749     0.36833     0.73700
  Kinetic  5088.81448  5470.96482  5267.20227  -251.81406   204.57972   415.68276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -7.48065    -7.78663    -7.29041     0.27060    -0.14249    -0.43075
  -------------------------------------------------------------------------------------
  Total       2.95448     0.44917     1.99274     1.83127    -1.16442    -2.64995
  in kB       1.77607     0.27002     1.19793     1.10086    -0.69999    -1.59301
  external pressure =        1.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     2665.20
      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
   *************-50.125079501 81.687580415     0.000000000  0.000000000  0.012241763

  length of vectors
     5.846349083  6.376181981139.429728685     0.248841019  0.210234001  0.012241763


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.103E+03 0.525E+02 -.175E+04   -.107E+03 -.544E+02 0.175E+04   0.351E+01 0.177E+01 -.247E+01   -.813E-02 -.489E-02 0.295E-01
   0.945E+02 0.432E+02 -.165E+04   -.992E+02 -.456E+02 0.165E+04   0.472E+01 0.234E+01 -.352E+01   0.110E-02 -.533E-03 0.837E-01
   0.972E+02 0.480E+02 -.130E+04   -.102E+03 -.503E+02 0.130E+04   0.475E+01 0.235E+01 -.377E+01   0.263E-03 0.628E-03 0.123E+00
   0.972E+02 0.481E+02 0.750E+03   -.102E+03 -.504E+02 -.746E+03   0.474E+01 0.235E+01 -.377E+01   0.364E-03 0.187E-03 0.770E-01
   0.972E+02 0.481E+02 -.615E+03   -.102E+03 -.504E+02 0.619E+03   0.475E+01 0.235E+01 -.377E+01   -.196E-03 -.849E-04 0.917E-01
   0.972E+02 0.481E+02 0.522E+03   -.102E+03 -.504E+02 -.518E+03   0.474E+01 0.234E+01 -.376E+01   -.902E-03 -.456E-03 0.645E-01
   0.972E+02 0.481E+02 0.181E+03   -.102E+03 -.504E+02 -.177E+03   0.474E+01 0.234E+01 -.376E+01   -.227E-03 -.106E-03 0.566E-01
   0.972E+02 0.481E+02 0.295E+03   -.102E+03 -.504E+02 -.291E+03   0.474E+01 0.234E+01 -.376E+01   -.405E-03 -.227E-03 0.565E-01
   0.972E+02 0.481E+02 -.463E+02   -.102E+03 -.504E+02 0.504E+02   0.474E+01 0.234E+01 -.376E+01   -.137E-03 -.745E-04 0.635E-01
   0.972E+02 0.481E+02 0.636E+03   -.102E+03 -.504E+02 -.632E+03   0.474E+01 0.234E+01 -.376E+01   0.329E-03 0.129E-03 0.700E-01
   0.973E+02 0.482E+02 -.141E+04   -.102E+03 -.504E+02 0.142E+04   0.476E+01 0.235E+01 -.376E+01   -.117E-02 -.126E-02 0.119E+00
   0.972E+02 0.481E+02 0.674E+02   -.102E+03 -.504E+02 -.633E+02   0.474E+01 0.234E+01 -.376E+01   -.135E-03 -.570E-04 0.592E-01
   0.972E+02 0.481E+02 -.274E+03   -.102E+03 -.504E+02 0.278E+03   0.474E+01 0.234E+01 -.377E+01   -.655E-04 -.115E-04 0.748E-01
   0.972E+02 0.481E+02 -.843E+03   -.102E+03 -.504E+02 0.847E+03   0.475E+01 0.235E+01 -.377E+01   -.274E-03 -.140E-03 0.105E+00
   0.972E+02 0.481E+02 -.118E+04   -.102E+03 -.504E+02 0.119E+04   0.475E+01 0.235E+01 -.377E+01   -.245E-03 -.221E-03 0.121E+00
   0.972E+02 0.481E+02 -.160E+03   -.102E+03 -.504E+02 0.164E+03   0.474E+01 0.234E+01 -.376E+01   -.101E-03 -.519E-04 0.690E-01
   0.972E+02 0.481E+02 -.501E+03   -.102E+03 -.504E+02 0.505E+03   0.474E+01 0.235E+01 -.377E+01   0.483E-03 0.237E-03 0.854E-01
   0.972E+02 0.481E+02 -.388E+03   -.102E+03 -.504E+02 0.392E+03   0.474E+01 0.235E+01 -.377E+01   -.468E-03 -.224E-03 0.806E-01
   0.972E+02 0.481E+02 -.729E+03   -.102E+03 -.504E+02 0.733E+03   0.475E+01 0.235E+01 -.377E+01   -.299E-03 -.156E-03 0.981E-01
   0.972E+02 0.481E+02 -.107E+04   -.102E+03 -.504E+02 0.107E+04   0.475E+01 0.235E+01 -.377E+01   -.302E-03 -.153E-03 0.117E+00
   0.972E+02 0.481E+02 0.977E+03   -.102E+03 -.504E+02 -.973E+03   0.475E+01 0.235E+01 -.377E+01   -.374E-03 -.216E-03 0.904E-01
   0.972E+02 0.481E+02 0.409E+03   -.102E+03 -.504E+02 -.405E+03   0.474E+01 0.234E+01 -.376E+01   -.396E-03 -.195E-03 0.591E-01
   0.966E+02 0.498E+02 0.144E+04   -.101E+03 -.521E+02 -.143E+04   0.476E+01 0.237E+01 -.373E+01   -.277E-02 -.152E-02 0.972E-01
   0.969E+02 0.450E+02 0.154E+04   -.102E+03 -.475E+02 -.154E+04   0.457E+01 0.229E+01 -.353E+01   -.171E-01 -.774E-02 0.922E-01
   0.106E+03 0.517E+02 -.180E+04   -.110E+03 -.536E+02 0.180E+04   0.241E+01 0.123E+01 -.179E+01   0.135E-01 0.760E-02 -.493E-01
   0.972E+02 0.481E+02 0.864E+03   -.102E+03 -.504E+02 -.860E+03   0.474E+01 0.235E+01 -.377E+01   0.199E-03 0.943E-04 0.841E-01
   0.972E+02 0.480E+02 0.120E+04   -.102E+03 -.503E+02 -.120E+04   0.475E+01 0.235E+01 -.377E+01   -.105E-02 -.356E-03 0.997E-01
   0.972E+02 0.481E+02 -.956E+03   -.102E+03 -.504E+02 0.960E+03   0.475E+01 0.235E+01 -.377E+01   -.261E-03 -.107E-03 0.112E+00
   0.973E+02 0.479E+02 0.132E+04   -.102E+03 -.502E+02 -.131E+04   0.475E+01 0.235E+01 -.378E+01   -.123E-02 -.110E-02 0.101E+00
   0.972E+02 0.482E+02 0.109E+04   -.102E+03 -.504E+02 -.109E+04   0.475E+01 0.235E+01 -.377E+01   -.704E-03 -.305E-03 0.954E-01
   0.973E+02 0.489E+02 -.152E+04   -.102E+03 -.511E+02 0.153E+04   0.466E+01 0.230E+01 -.370E+01   0.118E-02 0.195E-02 0.112E+00
   0.102E+03 0.520E+02 0.162E+04   -.107E+03 -.545E+02 -.161E+04   0.446E+01 0.213E+01 -.358E+01   -.245E-01 -.124E-01 0.725E-01
   0.238E+02 0.118E+02 0.315E+03   -.280E+02 -.139E+02 -.312E+03   0.438E+01 0.217E+01 -.351E+01   0.232E-03 0.328E-04 0.248E-01
   0.267E+02 0.141E+02 0.397E+03   -.310E+02 -.162E+02 -.394E+03   0.439E+01 0.217E+01 -.352E+01   -.449E-02 -.238E-02 0.198E-01
   0.237E+02 0.117E+02 0.264E+01   -.280E+02 -.139E+02 0.854E+00   0.438E+01 0.217E+01 -.351E+01   0.109E-03 0.498E-04 0.151E-01
   0.237E+02 0.117E+02 -.827E+02   -.280E+02 -.139E+02 0.862E+02   0.438E+01 0.217E+01 -.351E+01   0.697E-04 0.359E-04 0.193E-01
   0.346E+02 0.168E+02 -.457E+03   -.384E+02 -.186E+02 0.461E+03   0.429E+01 0.213E+01 -.342E+01   0.985E-02 0.519E-02 -.258E-01
   0.239E+02 0.111E+02 0.372E+03   -.282E+02 -.133E+02 -.368E+03   0.439E+01 0.217E+01 -.351E+01   -.302E-02 -.129E-02 0.250E-01
   0.237E+02 0.117E+02 -.542E+02   -.280E+02 -.139E+02 0.577E+02   0.438E+01 0.217E+01 -.351E+01   0.921E-04 0.404E-04 0.179E-01
   0.237E+02 0.117E+02 -.140E+03   -.280E+02 -.139E+02 0.143E+03   0.438E+01 0.217E+01 -.351E+01   -.152E-04 -.862E-05 0.222E-01
   0.237E+02 0.118E+02 -.310E+03   -.280E+02 -.139E+02 0.314E+03   0.438E+01 0.217E+01 -.351E+01   -.146E-04 -.590E-04 0.305E-01
   0.237E+02 0.117E+02 -.225E+03   -.280E+02 -.139E+02 0.228E+03   0.438E+01 0.217E+01 -.351E+01   -.261E-04 -.117E-04 0.272E-01
   0.338E+02 0.165E+02 -.452E+03   -.377E+02 -.185E+02 0.455E+03   0.433E+01 0.215E+01 -.341E+01   -.326E-03 -.502E-03 -.248E-02
   0.237E+02 0.122E+02 -.395E+03   -.280E+02 -.143E+02 0.399E+03   0.438E+01 0.217E+01 -.351E+01   0.610E-03 0.692E-03 0.254E-01
   0.237E+02 0.117E+02 -.258E+02   -.280E+02 -.139E+02 0.293E+02   0.438E+01 0.217E+01 -.351E+01   0.836E-04 0.359E-04 0.164E-01
   0.213E+02 0.945E+01 -.425E+03   -.256E+02 -.116E+02 0.428E+03   0.437E+01 0.217E+01 -.350E+01   -.204E-02 -.113E-02 0.164E-01
   0.237E+02 0.117E+02 0.202E+03   -.280E+02 -.139E+02 -.198E+03   0.438E+01 0.217E+01 -.351E+01   0.138E-05 -.589E-05 0.202E-01
   0.237E+02 0.117E+02 -.339E+03   -.280E+02 -.138E+02 0.342E+03   0.438E+01 0.217E+01 -.351E+01   0.212E-03 0.288E-03 0.305E-01
   0.237E+02 0.117E+02 0.287E+03   -.280E+02 -.138E+02 -.284E+03   0.438E+01 0.217E+01 -.351E+01   0.104E-03 0.605E-04 0.241E-01
   0.237E+02 0.117E+02 0.230E+03   -.280E+02 -.139E+02 -.227E+03   0.438E+01 0.217E+01 -.351E+01   0.496E-04 0.223E-04 0.218E-01
   0.237E+02 0.117E+02 0.145E+03   -.280E+02 -.139E+02 -.141E+03   0.438E+01 0.217E+01 -.351E+01   0.267E-04 0.154E-05 0.166E-01
   0.237E+02 0.117E+02 -.168E+03   -.280E+02 -.139E+02 0.171E+03   0.438E+01 0.217E+01 -.351E+01   -.168E-04 -.498E-05 0.237E-01
   0.237E+02 0.117E+02 -.111E+03   -.280E+02 -.139E+02 0.115E+03   0.438E+01 0.217E+01 -.351E+01   -.598E-04 -.302E-04 0.208E-01
   0.237E+02 0.117E+02 0.173E+03   -.280E+02 -.139E+02 -.170E+03   0.438E+01 0.217E+01 -.351E+01   0.252E-04 0.119E-04 0.184E-01
   0.237E+02 0.117E+02 0.880E+02   -.280E+02 -.139E+02 -.845E+02   0.438E+01 0.217E+01 -.351E+01   0.241E-03 0.113E-03 0.140E-01
   0.237E+02 0.117E+02 0.259E+03   -.280E+02 -.139E+02 -.255E+03   0.438E+01 0.217E+01 -.351E+01   0.117E-03 0.764E-04 0.230E-01
   0.237E+02 0.117E+02 -.253E+03   -.280E+02 -.139E+02 0.257E+03   0.438E+01 0.217E+01 -.351E+01   -.286E-04 -.140E-05 0.287E-01
   0.235E+02 0.118E+02 0.344E+03   -.277E+02 -.139E+02 -.341E+03   0.438E+01 0.217E+01 -.351E+01   -.120E-03 0.659E-04 0.253E-01
   0.237E+02 0.117E+02 0.116E+03   -.280E+02 -.139E+02 -.113E+03   0.438E+01 0.217E+01 -.351E+01   0.247E-03 0.111E-03 0.150E-01
   0.237E+02 0.117E+02 0.311E+02   -.280E+02 -.139E+02 -.276E+02   0.438E+01 0.217E+01 -.351E+01   0.141E-03 0.617E-04 0.142E-01
   0.238E+02 0.117E+02 -.367E+03   -.281E+02 -.139E+02 0.371E+03   0.438E+01 0.217E+01 -.351E+01   -.811E-03 -.615E-03 0.294E-01
   0.237E+02 0.117E+02 -.282E+03   -.280E+02 -.139E+02 0.285E+03   0.438E+01 0.217E+01 -.351E+01   -.645E-04 -.141E-04 0.299E-01
   0.237E+02 0.117E+02 0.595E+02   -.280E+02 -.139E+02 -.560E+02   0.438E+01 0.217E+01 -.351E+01   0.198E-03 0.838E-04 0.138E-01
   0.237E+02 0.117E+02 -.196E+03   -.280E+02 -.139E+02 0.200E+03   0.438E+01 0.217E+01 -.351E+01   -.125E-04 -.301E-05 0.254E-01
   -.102E+03 -.506E+02 -.136E+04   0.130E+03 0.643E+02 0.134E+04   -.272E+02 -.135E+02 0.223E+02   -.619E-03 0.326E-04 0.154E+00
   -.102E+03 -.506E+02 -.122E+04   0.130E+03 0.642E+02 0.120E+04   -.272E+02 -.135E+02 0.223E+02   -.416E-03 -.232E-03 0.149E+00
   -.102E+03 -.505E+02 -.151E+04   0.130E+03 0.641E+02 0.148E+04   -.272E+02 -.135E+02 0.223E+02   -.942E-03 -.110E-02 0.152E+00
   -.102E+03 -.505E+02 -.165E+04   0.130E+03 0.641E+02 0.163E+04   -.273E+02 -.135E+02 0.223E+02   -.881E-03 0.902E-03 0.148E+00
   -.101E+03 -.522E+02 -.180E+04   0.128E+03 0.658E+02 0.177E+04   -.270E+02 -.133E+02 0.223E+02   -.163E-02 -.238E-02 0.127E+00
   -.102E+03 -.506E+02 -.108E+04   0.130E+03 0.642E+02 0.106E+04   -.272E+02 -.135E+02 0.223E+02   -.251E-03 -.156E-03 0.143E+00
   -.102E+03 -.506E+02 -.937E+03   0.130E+03 0.642E+02 0.916E+03   -.272E+02 -.135E+02 0.223E+02   -.338E-04 -.233E-05 0.135E+00
   -.102E+03 -.506E+02 0.200E+03   0.130E+03 0.642E+02 -.222E+03   -.272E+02 -.135E+02 0.223E+02   -.816E-04 -.721E-04 0.761E-01
   -.102E+03 -.506E+02 -.653E+03   0.130E+03 0.642E+02 0.631E+03   -.272E+02 -.135E+02 0.223E+02   0.507E-03 0.225E-03 0.117E+00
   -.117E+03 -.572E+02 0.224E+04   0.148E+03 0.723E+02 -.226E+04   -.298E+02 -.144E+02 0.247E+02   0.217E-01 0.694E-02 0.308E-01
   -.114E+03 -.577E+02 0.218E+04   0.144E+03 0.726E+02 -.220E+04   -.289E+02 -.144E+02 0.239E+02   0.140E-01 0.816E-02 0.700E-01
   -.978E+02 -.438E+02 0.206E+04   0.125E+03 0.575E+02 -.208E+04   -.271E+02 -.134E+02 0.226E+02   0.265E-02 0.823E-03 0.105E+00
   -.102E+03 -.517E+02 0.190E+04   0.130E+03 0.653E+02 -.193E+04   -.272E+02 -.135E+02 0.223E+02   -.130E-02 -.895E-03 0.125E+00
   -.102E+03 -.507E+02 0.176E+04   0.130E+03 0.643E+02 -.179E+04   -.272E+02 -.135E+02 0.223E+02   -.356E-03 0.385E-03 0.127E+00
   -.102E+03 -.505E+02 0.162E+04   0.130E+03 0.641E+02 -.164E+04   -.272E+02 -.135E+02 0.223E+02   -.571E-03 -.306E-03 0.122E+00
   -.102E+03 -.506E+02 0.148E+04   0.130E+03 0.642E+02 -.150E+04   -.272E+02 -.135E+02 0.223E+02   -.512E-03 -.312E-03 0.116E+00
   -.102E+03 -.506E+02 0.134E+04   0.130E+03 0.642E+02 -.136E+04   -.272E+02 -.135E+02 0.223E+02   0.253E-04 0.442E-04 0.110E+00
   -.102E+03 -.506E+02 0.120E+04   0.130E+03 0.642E+02 -.122E+04   -.272E+02 -.135E+02 0.223E+02   0.218E-04 0.297E-04 0.101E+00
   -.102E+03 -.506E+02 0.105E+04   0.130E+03 0.642E+02 -.108E+04   -.272E+02 -.135E+02 0.223E+02   -.258E-03 -.142E-03 0.930E-01
   -.102E+03 -.506E+02 0.911E+03   0.130E+03 0.642E+02 -.933E+03   -.272E+02 -.135E+02 0.223E+02   -.495E-04 0.770E-05 0.843E-01
   -.102E+03 -.506E+02 0.769E+03   0.130E+03 0.642E+02 -.791E+03   -.272E+02 -.135E+02 0.223E+02   0.469E-03 0.244E-03 0.764E-01
   -.102E+03 -.506E+02 0.627E+03   0.130E+03 0.642E+02 -.648E+03   -.272E+02 -.135E+02 0.223E+02   0.245E-03 0.107E-03 0.714E-01
   -.102E+03 -.506E+02 0.484E+03   0.130E+03 0.642E+02 -.506E+03   -.272E+02 -.135E+02 0.223E+02   0.201E-03 0.115E-03 0.698E-01
   -.102E+03 -.506E+02 0.342E+03   0.130E+03 0.642E+02 -.364E+03   -.272E+02 -.135E+02 0.223E+02   0.122E-03 0.449E-04 0.716E-01
   -.103E+03 -.473E+02 -.193E+04   0.131E+03 0.611E+02 0.190E+04   -.274E+02 -.135E+02 0.230E+02   -.724E-02 -.351E-02 0.807E-01
   -.102E+03 -.506E+02 0.579E+02   0.130E+03 0.642E+02 -.797E+02   -.272E+02 -.135E+02 0.223E+02   -.268E-03 -.142E-03 0.825E-01
   -.102E+03 -.506E+02 -.843E+02   0.130E+03 0.642E+02 0.625E+02   -.272E+02 -.135E+02 0.223E+02   -.375E-03 -.180E-03 0.898E-01
   -.102E+03 -.506E+02 -.226E+03   0.130E+03 0.642E+02 0.205E+03   -.272E+02 -.135E+02 0.223E+02   -.669E-03 -.347E-03 0.972E-01
   -.102E+03 -.506E+02 -.369E+03   0.130E+03 0.642E+02 0.347E+03   -.272E+02 -.135E+02 0.223E+02   -.164E-02 -.833E-03 0.105E+00
   -.102E+03 -.506E+02 -.511E+03   0.130E+03 0.642E+02 0.489E+03   -.272E+02 -.135E+02 0.223E+02   0.113E-02 0.549E-03 0.110E+00
   -.102E+03 -.506E+02 -.795E+03   0.130E+03 0.642E+02 0.773E+03   -.272E+02 -.135E+02 0.223E+02   0.139E-03 0.690E-04 0.126E+00
   -.110E+03 -.565E+02 -.203E+04   0.139E+03 0.706E+02 0.201E+04   -.269E+02 -.134E+02 0.222E+02   -.199E-01 -.904E-02 0.130E-01
 -----------------------------------------------------------------------------------------------
   0.608E+03 0.301E+03 -.465E+03   0.264E-11 0.298E-12 -.273E-11   -.587E+03 -.290E+03 0.490E+03   -.394E-01 -.219E-01 0.652E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -74.13878    -36.69671     59.80370        -0.421863     -0.245630      0.181734
    -68.13156    -33.14309     58.55983        -0.240263     -0.125698      0.361431
    -67.97069    -33.64367     54.82824        -0.005449     -0.002688      0.080971
    -40.21428    -19.90499     32.43866        -0.006626     -0.004202      0.078639
    -58.71855    -29.06411     47.36504        -0.005557     -0.003641      0.077883
    -43.29832    -21.43151     34.92639        -0.006578     -0.004177      0.078347
    -43.45919    -20.93093     38.65798        -0.006899     -0.004333      0.078503
    -46.38237    -22.95803     37.41412        -0.006909     -0.004344      0.078508
    -46.54324    -22.45745     41.14572        -0.006638     -0.004188      0.078356
    -37.29110    -17.87789     33.68252        -0.006883     -0.004335      0.078725
    -65.04752    -31.61657     56.07210        -0.016383     -0.011414      0.082608
    -49.46641    -24.48455     39.90185        -0.006800     -0.004282      0.078457
    -49.62729    -23.98397     43.63345        -0.006294     -0.004017      0.078215
    -61.80260    -30.59063     49.85277        -0.005183     -0.003452      0.077733
    -61.96347    -30.09005     53.58437        -0.005846     -0.003814      0.078171
    -52.55046    -26.01107     42.38958        -0.006476     -0.004118      0.078295
    -52.71133    -25.51049     46.12118        -0.006065     -0.003896      0.078213
    -55.63451    -27.53759     44.87731        -0.006066     -0.003907      0.078125
    -55.79538    -27.03701     48.60891        -0.005337     -0.003538      0.077800
    -64.88665    -32.11715     52.34051        -0.004734     -0.003207      0.077414
    -37.13023    -18.37847     29.95092        -0.005973     -0.003864      0.078492
    -40.37515    -19.40441     36.17025        -0.006852     -0.004314      0.078503
    -30.96214    -15.32543     24.97546        -0.091885     -0.057450      0.114117
    -24.95492    -11.77181     23.73160        -0.714111     -0.362877      0.565133
    -71.21561    -34.66961     61.04756        -1.502191     -0.748807      1.274197
    -34.20706    -16.35137     31.19479        -0.006344     -0.004061      0.078573
    -34.04618    -16.85195     27.46319        -0.008839     -0.005234      0.081503
    -58.87942    -28.56353     51.09664        -0.005017     -0.003360      0.077735
    -28.03896    -13.29833     26.21933        -0.017996     -0.009623      0.090059
    -31.12301    -14.82485     28.70706        -0.005659     -0.003694      0.078782
    -71.05474    -35.17019     57.31597        -0.029874     -0.017053      0.090814
    -27.87809    -13.79891     22.48773        -1.061883     -0.492137      0.898702
    -28.83239    -13.69106     26.85934        -0.094184     -0.047465     -0.326160
    -28.67152    -14.19163     23.12775        -0.146041     -0.085643     -0.333982
    -50.25984    -24.87727     40.54187        -0.090792     -0.045894     -0.329141
    -50.42072    -24.37670     44.27346        -0.091343     -0.046161     -0.328144
    -72.00904    -35.06234     61.68758         0.312033      0.159227     -0.639128
    -25.74835    -12.16454     24.37161        -0.122122     -0.053557     -0.320682
    -53.34389    -26.40379     43.02960        -0.091132     -0.046063     -0.328509
    -53.50476    -25.90322     46.76119        -0.091718     -0.046334     -0.327506
    -62.75690    -30.48278     54.22439        -0.092102     -0.046780     -0.326158
    -62.59603    -30.98335     50.49279        -0.092440     -0.046689     -0.326271
    -74.93221    -37.08943     60.44371         0.117875      0.058326     -0.430890
    -71.84817    -35.56291     57.95598        -0.044785     -0.017315     -0.362087
    -47.33667    -22.85018     41.78573        -0.090971     -0.045980     -0.328846
    -68.92499    -33.53582     59.19985        -0.143822     -0.068099     -0.312364
    -35.00048    -16.74410     31.83481        -0.091498     -0.046233     -0.327794
    -68.76412    -34.03639     55.46825        -0.090780     -0.045041     -0.327254
    -34.83961    -17.24467     28.10321        -0.092216     -0.046580     -0.326317
    -37.92366    -18.77119     30.59094        -0.091829     -0.046394     -0.327316
    -38.08453    -18.27062     34.32254        -0.090989     -0.045990     -0.328715
    -59.51198    -29.45683     48.00506        -0.091948     -0.046448     -0.327109
    -56.42794    -27.93031     45.51733        -0.091570     -0.046269     -0.327793
    -41.00771    -20.29771     33.07867        -0.091207     -0.046097     -0.328281
    -41.16858    -19.79714     36.81027        -0.090662     -0.045838     -0.329316
    -31.91644    -15.21758     29.34707        -0.091885     -0.046480     -0.327161
    -59.67285    -28.95626     51.73666        -0.092635     -0.046758     -0.325904
    -31.75557    -15.71815     25.61548        -0.091847     -0.046082     -0.340111
    -44.09175    -21.82423     35.56640        -0.090884     -0.045939     -0.329015
    -44.25262    -21.32366     39.29800        -0.090655     -0.045830     -0.329337
    -65.84095    -32.00930     56.71212        -0.105118     -0.055822     -0.320430
    -65.68007    -32.50987     52.98052        -0.093445     -0.047185     -0.325405
    -47.17580    -23.35075     38.05413        -0.090608     -0.045811     -0.329397
    -56.58881    -27.42974     49.24892        -0.092205     -0.046577     -0.326671
    -67.12824    -33.22667     54.14867         0.098174      0.049425      0.244082
    -61.12101    -29.67306     52.90481         0.097971      0.050274      0.247502
    -64.20506    -31.19958     55.39254         0.111063      0.058278      0.241806
    -70.21228    -34.75319     56.63640         0.097490      0.047714      0.243139
    -67.28911    -32.72610     57.88027         0.377155      0.201725      0.040743
    -64.04419    -31.70015     51.66094         0.097372      0.050036      0.248177
    -58.03697    -28.14654     50.41708         0.097329      0.049965      0.248599
    -45.70078    -22.04046     40.46615         0.097158      0.049992      0.251144
    -54.95292    -26.62002     47.92935         0.097127      0.049915      0.249526
    -27.03564    -13.38191     21.80817         1.182426      0.567112     -0.603123
    -24.11246    -11.35482     23.05203         0.868972      0.436086     -0.319207
    -30.11968    -14.90843     24.29590         0.227131      0.115761      0.195750
    -27.19651    -12.88134     25.53977         0.119554      0.057424      0.245763
    -33.20373    -16.43495     26.78363         0.099137      0.051288      0.250606
    -30.28055    -14.40786     28.02750         0.098494      0.051008      0.250342
    -36.28777    -17.96147     29.27136         0.097785      0.050239      0.249286
    -33.36460    -15.93438     30.51523         0.097892      0.050276      0.249345
    -39.37182    -19.48799     31.75909         0.098136      0.050403      0.249472
    -36.44865    -17.46090     33.00296         0.098102      0.050383      0.249802
    -42.45587    -21.01451     34.24682         0.097664      0.050212      0.250439
    -39.53269    -18.98742     35.49069         0.097583      0.050186      0.250829
    -45.53991    -22.54103     36.73456         0.097534      0.050142      0.251130
    -42.61674    -20.51394     37.97842         0.097464      0.050082      0.251285
    -48.62396    -24.06755     39.22229         0.097337      0.050042      0.251266
    -73.29633    -36.27971     59.12414         0.207474      0.126241      0.302537
    -51.70801    -25.59407     41.71002         0.097217      0.049996      0.250862
    -48.78483    -23.56698     42.95388         0.097316      0.050023      0.250514
    -54.79205    -27.12059     44.19775         0.097352      0.050015      0.250225
    -51.86888    -25.09350     45.44161         0.097413      0.050078      0.249841
    -57.87610    -28.64711     46.68548         0.097025      0.049897      0.249839
    -60.96014    -30.17363     49.17321         0.097237      0.049933      0.249124
    -70.37315    -34.25262     60.36800         1.225916      0.617001     -0.632190
 -----------------------------------------------------------------------------------
    total drift:                               20.492625     10.143511     31.612116


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -642.55420731 eV

  energy  without entropy=     -642.54050949  energy(sigma->0) =     -642.54735840
 


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


    POTLOK:  cpu time      0.9537: real time      0.9891


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


 writing wavefunctions
     LOOP+:  cpu time   2335.4130: real time   2360.7532
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0   917297. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     329591. kBytes
   fftplans  :     123179. kBytes
   grid      :     195364. kBytes
   one-center:        147. kBytes
   wavefun   :     239016. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2469.135
                            User time (sec):     2417.815
                          System time (sec):       51.321
                         Elapsed time (sec):     2727.943
  
                   Maximum memory used (kb):     1339752.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       546464
                          Major page faults:          224
                 Voluntary context switches:         4329
