 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  05:43:50
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.03
   PREC = Accurate
   ISMEAR = -5
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                                        
   LEXCH  = PE                                                                                      
   EATOM  =    12.4884 eV,    0.9179 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE H 15Jun2001                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                                          
   RCORE  =    1.100    outmost cutoff radius                                                       
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)                               
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                                          
   RCLOC  =    0.701    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  400.000                                                                                
   RMAX   =    1.123    core radius for proj-oper                                                   
   RAUG   =    1.200    factor for augmentation sphere                                              
   RDEP   =    1.112    radius for radial grids                                                     
   RDEPT  =    0.926    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    2 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50        -6.4927   1.0000                                                             
     2  1  0.50        -3.4015   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -6.4927494     23  1.100                                                                 
     0      6.8029130     23  1.100                                                                 
     1     -4.0817478     23  1.100                                                                 
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            3
   number of lm-projection operators is LMMAX =            5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.699-  64 1.09 102 1.16
   2  0.000  0.000  0.376-  73 1.09 124 1.16
   3  0.167  0.500  0.412-  74 1.09 110 1.16
   4  0.333  0.000  0.394-  78 1.09 115 1.16
   5  0.500  0.500  0.430-  79 1.09 125 1.16
   6  0.167  0.500  0.681-  75 1.09 103 1.16
   7  0.667  0.000  0.412-  95 1.09 113 1.16
   8  0.833  0.500  0.448-  84 1.09 127 1.16
   9  0.167  0.500  0.628-  80 1.09  98 1.16
  10  0.000  0.000  0.430-  88 1.09 111 1.16
  11  0.167  0.500  0.466-  89 1.09 141 1.16
  12  0.333  0.000  0.448-  92 1.09 116 1.16
  13  0.500  0.500  0.484-  69 1.09 139 1.16
  14  0.833  0.500  0.664-  90 1.09 101 1.16
  15  0.000  0.000  0.592-  96 1.09 130 1.16
  16  0.667  0.000  0.628-  91 1.09 143 1.16
  17  0.833  0.500  0.502-  58 1.09 108 1.16
  18  0.000  0.000  0.484-  51 1.09 142 1.16
  19  0.167  0.500  0.520-  52 1.09 135 1.16
  20  0.333  0.000  0.502-  56 1.09 140 1.16
  21  0.500  0.500  0.538-  57 1.09 133 1.16
  22  0.500  0.500  0.646-  53 1.09 100 1.16
  23  0.333  0.000  0.610-  49 1.09 128 1.16
  24  0.667  0.000  0.520-  60 1.09 138 1.16
  25  0.833  0.500  0.556-  61 1.09 131 1.16
  26  0.500  0.500  0.592-  54 1.09 109 1.16
  27  0.333  0.000  0.556-  50 1.09 134 1.16
  28  0.000  0.000  0.538-  65 1.09 136 1.16
  29  0.167  0.500  0.574-  66 1.09 129 1.16
  30  0.667  0.000  0.466-  82 1.09 126 1.16
  31  0.667  0.000  0.574-  93 1.09 132 1.16
  32  0.000  0.000  0.646-  76 1.09 106 1.16
  33  0.833  0.500  0.341-  94 1.09 118 1.16
  34  0.167  0.500  0.359-  85 1.09 117 1.16
  35  0.500  0.500  0.323-  67 1.09 120 1.16
  36  0.333  0.000  0.717-  68 1.09 104 1.16
  37  0.333  0.000  0.341-  77 1.09 121 1.16
  38  0.667  0.000  0.681-  59 1.09  97 1.16
  39  0.500  0.500  0.376-  72 1.09 114 1.16
  40  0.833  0.500  0.610-  86 1.09 107 1.16
  41  0.000  0.000  0.323-  87 1.09 123 1.16
  42  0.833  0.500  0.394-  71 1.09 112 1.16
  43  0.167  0.500  0.305-  63 1.09 122 1.16
  44  0.500  0.500  0.699-  83 1.09 105 1.16
  45  0.333  0.000  0.664-  81 1.09  99 1.16
  46  0.667  0.000  0.359-  55 1.09 119 1.16
  47  0.667  0.000  0.735-  70 1.09 137 1.16
  48  0.833  0.500  0.717-  62 1.09 144 1.16
  49  0.333  0.000  0.624-  23 1.09
  50  0.333  0.000  0.570-  27 1.09
  51  0.000  0.000  0.498-  18 1.09
  52  0.167  0.500  0.534-  19 1.09
  53  0.500  0.500  0.659-  22 1.09
  54  0.500  0.500  0.606-  26 1.09
  55  0.667  0.000  0.372-  46 1.09
  56  0.333  0.000  0.516-  20 1.09
  57  0.500  0.500  0.552-  21 1.09
  58  0.833  0.500  0.516-  17 1.09
  59  0.667  0.000  0.695-  38 1.09
  60  0.667  0.000  0.534-  24 1.09
  61  0.833  0.500  0.570-  25 1.09
  62  0.833  0.500  0.731-  48 1.09
  63  0.167  0.500  0.319-  43 1.09
  64  0.000  0.000  0.713-   1 1.09
  65  0.000  0.000  0.552-  28 1.09
  66  0.167  0.500  0.588-  29 1.09
  67  0.500  0.500  0.336-  35 1.09
  68  0.333  0.000  0.731-  36 1.09
  69  0.500  0.500  0.498-  13 1.09
  70  0.667  0.000  0.749-  47 1.09
  71  0.833  0.500  0.408-  42 1.09
  72  0.500  0.500  0.390-  39 1.09
  73  0.000  0.000  0.390-   2 1.09
  74  0.167  0.500  0.426-   3 1.09
  75  0.167  0.500  0.695-   6 1.09
  76  0.000  0.000  0.659-  32 1.09
  77  0.333  0.000  0.354-  37 1.09
  78  0.333  0.000  0.408-   4 1.09
  79  0.500  0.500  0.444-   5 1.09
  80  0.167  0.500  0.641-   9 1.09
  81  0.333  0.000  0.677-  45 1.09
  82  0.667  0.000  0.480-  30 1.09
  83  0.500  0.500  0.713-  44 1.09
  84  0.833  0.500  0.462-   8 1.09
  85  0.167  0.500  0.372-  34 1.09
  86  0.833  0.500  0.624-  40 1.09
  87  0.000  0.000  0.336-  41 1.09
  88  0.000  0.000  0.444-  10 1.09
  89  0.167  0.500  0.480-  11 1.09
  90  0.833  0.500  0.677-  14 1.09
  91  0.667  0.000  0.641-  16 1.09
  92  0.333  0.000  0.462-  12 1.09
  93  0.667  0.000  0.588-  31 1.09
  94  0.833  0.500  0.354-  33 1.09
  95  0.667  0.000  0.426-   7 1.09
  96  0.000  0.000  0.606-  15 1.09
  97  0.667  0.000  0.667-  38 1.16
  98  0.167  0.500  0.613-   9 1.16
  99  0.333  0.000  0.649-  45 1.16
 100  0.500  0.500  0.631-  22 1.16
 101  0.833  0.500  0.649-  14 1.16
 102  0.000  0.000  0.685-   1 1.16
 103  0.167  0.500  0.667-   6 1.16
 104  0.333  0.000  0.703-  36 1.16
 105  0.500  0.500  0.685-  44 1.16
 106  0.000  0.000  0.631-  32 1.16
 107  0.833  0.500  0.595-  40 1.16
 108  0.833  0.500  0.487-  17 1.16
 109  0.500  0.500  0.577-  26 1.16
 110  0.167  0.500  0.398-   3 1.16
 111  0.000  0.000  0.416-  10 1.16
 112  0.833  0.500  0.380-  42 1.16
 113  0.667  0.000  0.398-   7 1.16
 114  0.500  0.500  0.362-  39 1.16
 115  0.333  0.000  0.380-   4 1.16
 116  0.333  0.000  0.434-  12 1.16
 117  0.167  0.500  0.344-  34 1.16
 118  0.833  0.500  0.326-  33 1.16
 119  0.667  0.000  0.344-  46 1.16
 120  0.500  0.500  0.308-  35 1.16
 121  0.333  0.000  0.326-  37 1.16
 122  0.167  0.500  0.290-  43 1.16
 123  0.000  0.000  0.308-  41 1.16
 124  0.000  0.000  0.362-   2 1.16
 125  0.500  0.500  0.416-   5 1.16
 126  0.667  0.000  0.451-  30 1.16
 127  0.833  0.500  0.434-   8 1.16
 128  0.333  0.000  0.595-  23 1.16
 129  0.167  0.500  0.559-  29 1.16
 130  0.000  0.000  0.577-  15 1.16
 131  0.833  0.500  0.541-  25 1.16
 132  0.667  0.000  0.559-  31 1.16
 133  0.500  0.500  0.523-  21 1.16
 134  0.333  0.000  0.541-  27 1.16
 135  0.167  0.500  0.505-  19 1.16
 136  0.000  0.000  0.523-  28 1.16
 137  0.667  0.000  0.721-  47 1.16
 138  0.667  0.000  0.505-  24 1.16
 139  0.500  0.500  0.469-  13 1.16
 140  0.333  0.000  0.487-  20 1.16
 141  0.167  0.500  0.451-  11 1.16
 142  0.000  0.000  0.469-  18 1.16
 143  0.667  0.000  0.613-  16 1.16
 144  0.833  0.500  0.703-  48 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    12.7818190493
 B/A-ratio  =     0.3721383091
 C/A-ratio  =     5.8214473325
 COS(beta)  =    -0.0086411637
  
  Lattice vectors:
  
 A1 = (  12.7818190493,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -0.6429776427,   0.0000000000,  74.4059083200)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    4523.7348

  direct lattice vectors                    reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -26.206615741  0.000000000 74.405908320     0.000000000  0.000000000  0.013439793

  length of vectors
    12.781819049  4.756604528 78.886157858     0.082947006  0.210234001  0.013439793

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.699413665
     0.000000000  0.000000000  0.376450310
     0.166666667  0.500000000  0.412335127
     0.333333333  0.000000000  0.394392719
     0.500000000  0.500000000  0.430277536
     0.166666667  0.500000000  0.681471256
     0.666666667  0.000000000  0.412335127
     0.833333333  0.500000000  0.448219944
     0.166666667  0.500000000  0.627644030
     0.000000000  0.000000000  0.430277536
     0.166666667  0.500000000  0.466162353
     0.333333333  0.000000000  0.448219944
     0.500000000  0.500000000  0.484104762
     0.833333333  0.500000000  0.663528848
     0.000000000  0.000000000  0.591759213
     0.666666667  0.000000000  0.627644030
     0.833333333  0.500000000  0.502047170
     0.000000000  0.000000000  0.484104762
     0.166666667  0.500000000  0.519989579
     0.333333333  0.000000000  0.502047170
     0.500000000  0.500000000  0.537931987
     0.500000000  0.500000000  0.645586439
     0.333333333  0.000000000  0.609701622
     0.666666667  0.000000000  0.519989579
     0.833333333  0.500000000  0.555874396
     0.500000000  0.500000000  0.591759213
     0.333333333  0.000000000  0.555874396
     0.000000000  0.000000000  0.537931987
     0.166666667  0.500000000  0.573816805
     0.666666667  0.000000000  0.466162353
     0.666666667  0.000000000  0.573816805
     0.000000000  0.000000000  0.645586439
     0.833333333  0.500000000  0.340565493
     0.166666667  0.500000000  0.358507901
     0.500000000  0.500000000  0.322623084
     0.333333333  0.000000000  0.717356073
     0.333333333  0.000000000  0.340565493
     0.666666667  0.000000000  0.681471256
     0.500000000  0.500000000  0.376450310
     0.833333333  0.500000000  0.609701622
     0.000000000  0.000000000  0.322623084
     0.833333333  0.500000000  0.394392719
     0.166666667  0.500000000  0.304680676
     0.500000000  0.500000000  0.699413665
     0.333333333  0.000000000  0.663528848
     0.666666667  0.000000000  0.358507901
     0.666666667  0.000000000  0.735298482
     0.833333333  0.500000000  0.717356073
     0.333333333  0.000000000  0.623549690
     0.333333333  0.000000000  0.569722464
     0.000000000  0.000000000  0.497952830
     0.166666667  0.500000000  0.533837647
     0.500000000  0.500000000  0.659434507
     0.500000000  0.500000000  0.605607281
     0.666666667  0.000000000  0.372355970
     0.333333333  0.000000000  0.515895238
     0.500000000  0.500000000  0.551780056
     0.833333333  0.500000000  0.515895238
     0.666666667  0.000000000  0.695319324
     0.666666667  0.000000000  0.533837647
     0.833333333  0.500000000  0.569722464
     0.833333333  0.500000000  0.731204142
     0.166666667  0.500000000  0.318528744
     0.000000000  0.000000000  0.713261733
     0.000000000  0.000000000  0.551780056
     0.166666667  0.500000000  0.587664873
     0.500000000  0.500000000  0.336471152
     0.333333333  0.000000000  0.731204142
     0.500000000  0.500000000  0.497952830
     0.666666667  0.000000000  0.749146550
     0.833333333  0.500000000  0.408240787
     0.500000000  0.500000000  0.390298378
     0.000000000  0.000000000  0.390298378
     0.166666667  0.500000000  0.426183195
     0.166666667  0.500000000  0.695319324
     0.000000000  0.000000000  0.659434507
     0.333333333  0.000000000  0.354413561
     0.333333333  0.000000000  0.408240787
     0.500000000  0.500000000  0.444125604
     0.166666667  0.500000000  0.641492099
     0.333333333  0.000000000  0.677376916
     0.666666667  0.000000000  0.480010421
     0.500000000  0.500000000  0.713261733
     0.833333333  0.500000000  0.462068013
     0.166666667  0.500000000  0.372355970
     0.833333333  0.500000000  0.623549690
     0.000000000  0.000000000  0.336471152
     0.000000000  0.000000000  0.444125604
     0.166666667  0.500000000  0.480010421
     0.833333333  0.500000000  0.677376916
     0.666666667  0.000000000  0.641492099
     0.333333333  0.000000000  0.462068013
     0.666666667  0.000000000  0.587664873
     0.833333333  0.500000000  0.354413561
     0.666666667  0.000000000  0.426183195
     0.000000000  0.000000000  0.605607281
     0.666666667  0.000000000  0.666767501
     0.166666667  0.500000000  0.612940275
     0.333333333  0.000000000  0.648825093
     0.500000000  0.500000000  0.630882684
     0.833333333  0.500000000  0.648825093
     0.000000000  0.000000000  0.684709910
     0.166666667  0.500000000  0.666767501
     0.333333333  0.000000000  0.702652318
     0.500000000  0.500000000  0.684709910
     0.000000000  0.000000000  0.630882684
     0.833333333  0.500000000  0.594997867
     0.833333333  0.500000000  0.487343415
     0.500000000  0.500000000  0.577055458
     0.166666667  0.500000000  0.397631372
     0.000000000  0.000000000  0.415573781
     0.833333333  0.500000000  0.379688964
     0.666666667  0.000000000  0.397631372
     0.500000000  0.500000000  0.361746555
     0.333333333  0.000000000  0.379688964
     0.333333333  0.000000000  0.433516189
     0.166666667  0.500000000  0.343804146
     0.833333333  0.500000000  0.325861738
     0.666666667  0.000000000  0.343804146
     0.500000000  0.500000000  0.307919329
     0.333333333  0.000000000  0.325861738
     0.166666667  0.500000000  0.289976921
     0.000000000  0.000000000  0.307919329
     0.000000000  0.000000000  0.361746555
     0.500000000  0.500000000  0.415573781
     0.666666667  0.000000000  0.451458598
     0.833333333  0.500000000  0.433516189
     0.333333333  0.000000000  0.594997867
     0.166666667  0.500000000  0.559113050
     0.000000000  0.000000000  0.577055458
     0.833333333  0.500000000  0.541170641
     0.666666667  0.000000000  0.559113050
     0.500000000  0.500000000  0.523228232
     0.333333333  0.000000000  0.541170641
     0.166666667  0.500000000  0.505285824
     0.000000000  0.000000000  0.523228232
     0.666666667  0.000000000  0.720594727
     0.666666667  0.000000000  0.505285824
     0.500000000  0.500000000  0.469401007
     0.333333333  0.000000000  0.487343415
     0.166666667  0.500000000  0.451458598
     0.000000000  0.000000000  0.469401007
     0.666666667  0.000000000  0.612940275
     0.833333333  0.500000000  0.702652318

  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
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144

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

 
 
 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)
     0.015647225 -0.000000000  0.005511132     0.200000000  0.000000000  0.000000000
     0.000000000  0.042046800 -0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.013439793     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.016589401  0.042046800  0.013439793

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.015647  0.000000  0.005511      2.000000
  0.031294  0.000000  0.011022      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.015647  0.042047  0.005511      4.000000
  0.031294  0.042047  0.011022      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.015647  0.084094  0.005511      4.000000
  0.031294  0.084094  0.011022      4.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      9   k-points in BZ     NKDIM =      9   number of bands    NBANDS=    316
   number of dos      NEDOS =    301   number of ions     NIONS =    144
   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=  13096
   dimension x,y,z NGX =   126 NGY =   48 NGZ =  784
   dimension x,y,z NGXF=   252 NGYF=   96 NGZF= 1568
   support grid    NGXF=   252 NGYF=   96 NGZF= 1568
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  16.39, 16.78, 16.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.78, 33.55, 33.04 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.  31.27 11.64192.97*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.373E-26a.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 =     480.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =    -5;   SIGMA  =   0.03  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.79E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.41       212.00
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.775038  1.464609  8.172796  0.600684
  Thomas-Fermi vector in A             =   1.877221
 
 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            76
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     4523.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -26.206615741  0.000000000 74.405908320     0.000000000  0.000000000  0.013439793

  length of vectors
    12.781819049  4.756604528 78.886157858     0.082947006  0.210234001  0.013439793


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     4523.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -26.206615741  0.000000000 74.405908320     0.000000000  0.000000000  0.013439793

  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
   0.01564723  0.00000000  0.00551113       0.080
   0.03129445  0.00000000  0.01102226       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.01564723  0.04204680  0.00551113       0.160
   0.03129445  0.04204680  0.01102226       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.01564723  0.08409360  0.00551113       0.160
   0.03129445  0.08409360  0.01102226       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.69941366
   0.00000000  0.00000000  0.37645031
   0.16666667  0.50000000  0.41233513
   0.33333333  0.00000000  0.39439272
   0.50000000  0.50000000  0.43027754
   0.16666667  0.50000000  0.68147126
   0.66666667  0.00000000  0.41233513
   0.83333333  0.50000000  0.44821994
   0.16666667  0.50000000  0.62764403
   0.00000000  0.00000000  0.43027754
   0.16666667  0.50000000  0.46616235
   0.33333333  0.00000000  0.44821994
   0.50000000  0.50000000  0.48410476
   0.83333333  0.50000000  0.66352885
   0.00000000  0.00000000  0.59175921
   0.66666667  0.00000000  0.62764403
   0.83333333  0.50000000  0.50204717
   0.00000000  0.00000000  0.48410476
   0.16666667  0.50000000  0.51998958
   0.33333333  0.00000000  0.50204717
   0.50000000  0.50000000  0.53793199
   0.50000000  0.50000000  0.64558644
   0.33333333  0.00000000  0.60970162
   0.66666667  0.00000000  0.51998958
   0.83333333  0.50000000  0.55587440
   0.50000000  0.50000000  0.59175921
   0.33333333  0.00000000  0.55587440
   0.00000000  0.00000000  0.53793199
   0.16666667  0.50000000  0.57381680
   0.66666667  0.00000000  0.46616235
   0.66666667  0.00000000  0.57381680
   0.00000000  0.00000000  0.64558644
   0.83333333  0.50000000  0.34056549
   0.16666667  0.50000000  0.35850790
   0.50000000  0.50000000  0.32262308
   0.33333333  0.00000000  0.71735607
   0.33333333  0.00000000  0.34056549
   0.66666667  0.00000000  0.68147126
   0.50000000  0.50000000  0.37645031
   0.83333333  0.50000000  0.60970162
   0.00000000  0.00000000  0.32262308
   0.83333333  0.50000000  0.39439272
   0.16666667  0.50000000  0.30468068
   0.50000000  0.50000000  0.69941366
   0.33333333  0.00000000  0.66352885
   0.66666667  0.00000000  0.35850790
   0.66666667  0.00000000  0.73529848
   0.83333333  0.50000000  0.71735607
   0.33333333  0.00000000  0.62354969
   0.33333333  0.00000000  0.56972246
   0.00000000  0.00000000  0.49795283
   0.16666667  0.50000000  0.53383765
   0.50000000  0.50000000  0.65943451
   0.50000000  0.50000000  0.60560728
   0.66666667  0.00000000  0.37235597
   0.33333333  0.00000000  0.51589524
   0.50000000  0.50000000  0.55178006
   0.83333333  0.50000000  0.51589524
   0.66666667  0.00000000  0.69531932
   0.66666667  0.00000000  0.53383765
   0.83333333  0.50000000  0.56972246
   0.83333333  0.50000000  0.73120414
   0.16666667  0.50000000  0.31852874
   0.00000000  0.00000000  0.71326173
   0.00000000  0.00000000  0.55178006
   0.16666667  0.50000000  0.58766487
   0.50000000  0.50000000  0.33647115
   0.33333333  0.00000000  0.73120414
   0.50000000  0.50000000  0.49795283
   0.66666667  0.00000000  0.74914655
   0.83333333  0.50000000  0.40824079
   0.50000000  0.50000000  0.39029838
   0.00000000  0.00000000  0.39029838
   0.16666667  0.50000000  0.42618320
   0.16666667  0.50000000  0.69531932
   0.00000000  0.00000000  0.65943451
   0.33333333  0.00000000  0.35441356
   0.33333333  0.00000000  0.40824079
   0.50000000  0.50000000  0.44412560
   0.16666667  0.50000000  0.64149210
   0.33333333  0.00000000  0.67737692
   0.66666667  0.00000000  0.48001042
   0.50000000  0.50000000  0.71326173
   0.83333333  0.50000000  0.46206801
   0.16666667  0.50000000  0.37235597
   0.83333333  0.50000000  0.62354969
   0.00000000  0.00000000  0.33647115
   0.00000000  0.00000000  0.44412560
   0.16666667  0.50000000  0.48001042
   0.83333333  0.50000000  0.67737692
   0.66666667  0.00000000  0.64149210
   0.33333333  0.00000000  0.46206801
   0.66666667  0.00000000  0.58766487
   0.83333333  0.50000000  0.35441356
   0.66666667  0.00000000  0.42618320
   0.00000000  0.00000000  0.60560728
   0.66666667  0.00000000  0.66676750
   0.16666667  0.50000000  0.61294028
   0.33333333  0.00000000  0.64882509
   0.50000000  0.50000000  0.63088268
   0.83333333  0.50000000  0.64882509
   0.00000000  0.00000000  0.68470991
   0.16666667  0.50000000  0.66676750
   0.33333333  0.00000000  0.70265232
   0.50000000  0.50000000  0.68470991
   0.00000000  0.00000000  0.63088268
   0.83333333  0.50000000  0.59499787
   0.83333333  0.50000000  0.48734342
   0.50000000  0.50000000  0.57705546
   0.16666667  0.50000000  0.39763137
   0.00000000  0.00000000  0.41557378
   0.83333333  0.50000000  0.37968896
   0.66666667  0.00000000  0.39763137
   0.50000000  0.50000000  0.36174655
   0.33333333  0.00000000  0.37968896
   0.33333333  0.00000000  0.43351619
   0.16666667  0.50000000  0.34380415
   0.83333333  0.50000000  0.32586174
   0.66666667  0.00000000  0.34380415
   0.50000000  0.50000000  0.30791933
   0.33333333  0.00000000  0.32586174
   0.16666667  0.50000000  0.28997692
   0.00000000  0.00000000  0.30791933
   0.00000000  0.00000000  0.36174655
   0.50000000  0.50000000  0.41557378
   0.66666667  0.00000000  0.45145860
   0.83333333  0.50000000  0.43351619
   0.33333333  0.00000000  0.59499787
   0.16666667  0.50000000  0.55911305
   0.00000000  0.00000000  0.57705546
   0.83333333  0.50000000  0.54117064
   0.66666667  0.00000000  0.55911305
   0.50000000  0.50000000  0.52322823
   0.33333333  0.00000000  0.54117064
   0.16666667  0.50000000  0.50528582
   0.00000000  0.00000000  0.52322823
   0.66666667  0.00000000  0.72059473
   0.66666667  0.00000000  0.50528582
   0.50000000  0.50000000  0.46940101
   0.33333333  0.00000000  0.48734342
   0.16666667  0.50000000  0.45145860
   0.00000000  0.00000000  0.46940101
   0.66666667  0.00000000  0.61294028
   0.83333333  0.50000000  0.70265232
 
 position of ions in cartesian coordinates  (Angst):
 -18.32926516  0.00000000 52.04050902
  -9.86548862  0.00000000 28.01012725
  -8.67560506  2.37830226 30.68016967
  -6.07509208  0.00000000 29.34514846
  -4.88520852  2.37830226 32.01519088
 -15.72875217  2.37830226 50.70548781
  -2.28469554  0.00000000 30.68016967
  -1.09481198  2.37830226 33.35021209
 -14.31812275  2.37830226 46.70042418
 -11.27611804  0.00000000 32.01519088
 -10.08623448  2.37830226 34.68523330
  -7.48572150  0.00000000 33.35021209
  -6.29583794  2.37830226 36.02025451
  -6.73732967  2.37830226 49.37046660
 -15.50800631  0.00000000 44.03038176
  -7.92721323  0.00000000 46.70042418
  -2.50544140  2.37830226 37.35527572
 -12.68674747  0.00000000 36.02025451
 -11.49686391  2.37830226 38.69029693
  -8.89635092  0.00000000 37.35527572
  -7.70646736  2.37830226 40.02531814
 -10.52772621  2.37830226 48.03544539
 -11.71760977  0.00000000 45.36540297
  -5.10595438  0.00000000 38.69029693
  -3.91607082  2.37830226 41.36033935
  -9.11709679  2.37830226 44.03038176
 -10.30698035  0.00000000 41.36033935
 -14.09737689  0.00000000 40.02531814
 -12.90749333  2.37830226 42.69536055
  -3.69532496  0.00000000 34.68523330
  -6.51658380  0.00000000 42.69536055
 -16.91863573  0.00000000 48.03544539
   1.72644687  2.37830226 25.34008484
  -7.26497564  2.37830226 26.67510605
  -2.06394967  2.37830226 24.00506363
 -14.53886861  0.00000000 53.37553023
  -4.66446266  0.00000000 25.34008484
  -9.33784265  0.00000000 50.70548781
  -3.47457910  2.37830226 28.01012725
  -5.32670024  2.37830226 45.36540297
  -8.45485920  0.00000000 24.00506363
   0.31581745  2.37830226 29.34514846
  -5.85434622  2.37830226 22.67004242
 -11.93835563  2.37830226 52.04050902
 -13.12823919  0.00000000 49.37046660
  -0.87406611  0.00000000 26.67510605
 -10.74847207  0.00000000 54.71055144
  -8.14795909  2.37830226 53.37553023
 -12.08052077  0.00000000 46.39578107
 -10.66989135  0.00000000 42.39071744
 -13.04965847  0.00000000 37.05063260
 -11.85977491  2.37830226 39.72067502
 -10.89063721  2.37830226 49.06582348
  -9.48000779  2.37830226 45.06075986
  -1.23697712  0.00000000 27.70548414
  -9.25926193  0.00000000 38.38565381
  -8.06937837  2.37830226 41.05569623
  -2.86835240  2.37830226 38.38565381
  -9.70075365  0.00000000 51.73586590
  -5.46886538  0.00000000 39.72067502
  -4.27898182  2.37830226 42.39071744
  -8.51087009  2.37830226 54.40590832
  -6.21725722  2.37830226 23.70042051
 -18.69217616  0.00000000 53.07088711
 -14.46028789  0.00000000 41.05569623
 -13.27040433  2.37830226 43.72573865
  -2.42686068  2.37830226 25.03544172
 -14.90177962  0.00000000 54.40590832
  -6.65874894  2.37830226 37.05063260
 -11.11138307  0.00000000 55.74092953
  -0.04709356  2.37830226 30.37552656
  -3.83749010  2.37830226 29.04050535
 -10.22839962  0.00000000 29.04050535
  -9.03851606  2.37830226 31.71054777
 -16.09166318  2.37830226 51.73586590
 -17.28154674  0.00000000 49.06582348
  -5.02737366  0.00000000 26.37046293
  -6.43800308  0.00000000 30.37552656
  -5.24811952  2.37830226 33.04556897
 -14.68103375  2.37830226 47.73080227
 -13.49115019  0.00000000 50.40084469
  -4.05823596  0.00000000 35.71561139
 -12.30126663  2.37830226 53.07088711
  -1.45772298  2.37830226 34.38059018
  -7.62788664  2.37830226 27.70548414
  -5.68961125  2.37830226 46.39578107
  -8.81777020  0.00000000 25.03544172
 -11.63902905  0.00000000 33.04556897
 -10.44914549  2.37830226 35.71561139
  -7.10024067  2.37830226 50.40084469
  -8.29012423  0.00000000 47.73080227
  -7.84863250  0.00000000 34.38059018
  -6.87949481  0.00000000 43.72573865
   1.36353587  2.37830226 26.37046293
  -2.64760654  0.00000000 31.71054777
 -15.87091731  0.00000000 45.06075986
  -8.95250699  0.00000000 49.61144156
 -13.93278709  2.37830226 45.60637793
 -12.74290353  0.00000000 48.27642035
 -10.14239055  2.37830226 46.94139914
  -6.35199401  2.37830226 48.27642035
 -17.94392950  0.00000000 50.94646277
 -15.34341652  2.37830226 49.61144156
 -14.15353296  0.00000000 52.28148398
 -11.55301997  2.37830226 50.94646277
 -16.53330008  0.00000000 46.94139914
  -4.94136459  2.37830226 44.27135672
  -2.12010574  2.37830226 36.26122947
  -8.73176113  2.37830226 42.93633552
  -8.29026940  2.37830226 29.58612342
 -10.89078239  0.00000000 30.92114463
   0.70115310  2.37830226 28.25110222
  -1.89935988  0.00000000 29.58612342
  -3.08924344  2.37830226 26.91608101
  -5.68975642  0.00000000 28.25110222
  -7.10038584  0.00000000 32.25616584
  -6.87963998  2.37830226 25.58105980
   2.11178253  2.37830226 24.24603859
  -0.48873046  0.00000000 25.58105980
  -1.67861402  2.37830226 22.91101738
  -4.27912700  0.00000000 24.24603859
  -5.46901056  2.37830226 21.57599617
  -8.06952354  0.00000000 22.91101738
  -9.48015296  0.00000000 26.91608101
  -4.49987286  2.37830226 30.92114463
  -3.30998930  0.00000000 33.59118705
  -0.70947632  2.37830226 32.25616584
 -11.33227411  0.00000000 44.27135672
 -12.52215767  2.37830226 41.60131431
 -15.12267065  0.00000000 42.93633552
  -3.53073516  2.37830226 40.26629310
  -6.13124815  0.00000000 41.60131431
  -7.32113171  2.37830226 38.93127189
  -9.92164469  0.00000000 40.26629310
 -11.11152825  2.37830226 37.59625068
 -13.71204123  0.00000000 38.93127189
 -10.36313641  0.00000000 53.61650519
  -4.72061872  0.00000000 37.59625068
  -5.91050228  2.37830226 34.92620826
  -8.51101527  0.00000000 36.26122947
  -9.70089883  2.37830226 33.59118705
 -12.30141181  0.00000000 34.92620826
  -7.54187757  0.00000000 45.60637793
  -7.76262343  2.37830226 52.28148398
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  277549
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  277475
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  277606
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  277469
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  277435
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  277369
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  277132
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  277147
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  277204

 maximum and minimum number of plane-waves per node :     34817    34590

 maximum number of plane-waves:    277606
 maximum index in each direction: 
   IXMAX=   31   IYMAX=   11   IZMAX=  192
   IXMIN=  -31   IYMIN=  -12   IZMIN= -192


 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   725343. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     139942. kBytes
   fftplans  :      57812. kBytes
   grid      :     101240. kBytes
   one-center:         55. kBytes
   wavefun   :     396294. kBytes
 
     INWAV:  cpu time     43.4043: real time     43.7528
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 63   NGY = 23   NGZ =385
  (NGX  =252   NGY  = 96   NGZ  =***)
  gives a total of 557865 points

 initial charge density was supplied:
 number of electron     479.9999999 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           638 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.107
 Maximum number of real-space cells 4x 8x 1
 Maximum number of reciprocal cells 2x 1x11

    FEWALD:  cpu time      0.0325: real time      0.0327


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




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


    POTLOK:  cpu time      0.4185: real time      0.4219
    SETDIJ:  cpu time      0.0060: real time      0.0067
     EDDAV:  cpu time     76.9053: real time     78.0120
 BZINTS: Fermi energy:   -4.218658;  480.000000 electrons
         Band energy:-0.571840E+04;  BLOECHL correction:   -0.004836
       DOS:  cpu time      0.0406: real time      0.0409
    CHARGE:  cpu time      2.4297: real time      2.4507
    MIXING:  cpu time      0.0209: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     79.8211: real time     80.9534

 eigenvalue-minimisations  :  6928
 total energy-change (2. order) :-0.9491922E+03  (-0.4779781E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.1175088 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.009815      0.000000     -2.867070 electrons x Angstroem
 Tr[quadrupol]     -8184.139911

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.205195 eV
 added-field ion interaction         64.560709 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13014E+00    rms(broyden)= 0.13014E+00
  rms(prec ) = 0.17969E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.11236739
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691501.84186922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59570862
  PAW double counting   =     43233.19549130   -43332.88493413
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5718.40331186
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.19223114 eV

  energy without entropy =     -949.19223114  energy(sigma->0) =     -949.19223114


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




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


    POTLOK:  cpu time      0.3988: real time      0.4021
    SETDIJ:  cpu time      0.0090: real time      0.0091
     EDDAV:  cpu time     92.4169: real time     93.2784
 BZINTS: Fermi energy:   -3.804061;  480.000000 electrons
         Band energy:-0.571785E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0167: real time      0.0168
    CHARGE:  cpu time      2.3979: real time      2.4169
    MIXING:  cpu time      0.0226: real time      0.0228
    --------------------------------------------
      LOOP:  cpu time     95.2619: real time     96.1461

 eigenvalue-minimisations  :  8792
 total energy-change (2. order) :-0.4330568E+01  (-0.9838439E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       13.8488205 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.082310      0.000000     -3.072897 electrons x Angstroem
 Tr[quadrupol]     -8184.871308

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.235714 eV
 added-field ion interaction         69.195512 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26117E+01    rms(broyden)= 0.26117E+01
  rms(prec ) = 0.32293E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0368
  0.0368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       295.71665052
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691511.70151498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.00147844
  PAW double counting   =     43258.20907077   -43357.93077672
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5717.85202433
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.52279953 eV

  energy without entropy =     -953.52279953  energy(sigma->0) =     -953.52279953


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




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


    POTLOK:  cpu time      0.4015: real time      0.4043
    SETDIJ:  cpu time      0.0091: real time      0.0092
     EDDAV:  cpu time     84.2338: real time     85.0127
 BZINTS: Fermi energy:   -4.049505;  480.000000 electrons
         Band energy:-0.571426E+04;  BLOECHL correction:    0.000000
       DOS:  cpu time      0.0141: real time      0.0142
    CHARGE:  cpu time      2.3859: real time      2.4071
    MIXING:  cpu time      0.0204: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time     87.0648: real time     87.8683

 eigenvalue-minimisations  :  7808
 total energy-change (2. order) : 0.3789195E+01  (-0.1159735E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       13.9574512 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.031694      0.000000     -2.929189 electrons x Angstroem
 Tr[quadrupol]     -8184.557184

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.214183 eV
 added-field ion interaction         65.959487 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.96541E+00    rms(broyden)= 0.96540E+00
  rms(prec ) = 0.11235E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0522
  0.0522  0.0522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.50215763
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691508.03669447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.74146945
  PAW double counting   =     43244.16089908   -43343.87198243
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.26377097
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.73360496 eV

  energy without entropy =     -949.73360496  energy(sigma->0) =     -949.73360496


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




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


    POTLOK:  cpu time      0.4027: real time      0.4058
    SETDIJ:  cpu time      0.0101: real time      0.0102
     EDDAV:  cpu time     86.6041: real time     87.4399
 BZINTS: Fermi energy:   -4.166020;  480.000000 electrons
         Band energy:-0.571543E+04;  BLOECHL correction:   -0.002336
       DOS:  cpu time      0.0451: real time      0.0454
    CHARGE:  cpu time      2.3981: real time      2.4173
    MIXING:  cpu time      0.0206: real time      0.0207
    --------------------------------------------
      LOOP:  cpu time     89.4807: real time     90.3393

 eigenvalue-minimisations  :  7968
 total energy-change (2. order) : 0.5208366E+00  (-0.6393533E-02)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0530301 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019963      0.000000     -2.895883 electrons x Angstroem
 Tr[quadrupol]     -8184.366757

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209340 eV
 added-field ion interaction         65.209515 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22855E+00    rms(broyden)= 0.22854E+00
  rms(prec ) = 0.26729E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0825
  0.1215  0.0630  0.0630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.75702847
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.54261766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.67258206
  PAW double counting   =     43239.39211432   -43339.09577028
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.43042202
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.21276834 eV

  energy without entropy =     -949.21276834  energy(sigma->0) =     -949.21276834


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




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


    POTLOK:  cpu time      0.3999: real time      0.4031
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time     72.6403: real time     73.3150
 BZINTS: Fermi energy:   -4.173485;  480.000000 electrons
         Band energy:-0.571616E+04;  BLOECHL correction:   -0.002169
       DOS:  cpu time      0.0440: real time      0.0443
    CHARGE:  cpu time      2.4178: real time      2.4368
    MIXING:  cpu time      0.0211: real time      0.0213
    --------------------------------------------
      LOOP:  cpu time     75.5360: real time     76.2334

 eigenvalue-minimisations  :  6440
 total energy-change (2. order) :-0.2040201E-01  (-0.1970101E-01)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0794696 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016468      0.000000     -2.885960 electrons x Angstroem
 Tr[quadrupol]     -8184.339731

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207908 eV
 added-field ion interaction         64.986059 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32348E+00    rms(broyden)= 0.32348E+00
  rms(prec ) = 0.33405E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0927
  0.1733  0.0860  0.0558  0.0558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.53500500
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691504.58261362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.63421031
  PAW double counting   =     43236.96044447   -43336.65856873
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5716.15596454
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.23317035 eV

  energy without entropy =     -949.23317035  energy(sigma->0) =     -949.23317035


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




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


    POTLOK:  cpu time      0.4021: real time      0.4049
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time     73.7696: real time     74.4569
 BZINTS: Fermi energy:   -4.200676;  480.000000 electrons
         Band energy:-0.571681E+04;  BLOECHL correction:   -0.003811
       DOS:  cpu time      0.0455: real time      0.0457
    CHARGE:  cpu time      2.4057: real time      2.4254
    MIXING:  cpu time      0.0221: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     76.6556: real time     77.3660

 eigenvalue-minimisations  :  6632
 total energy-change (2. order) : 0.4980965E-01  (-0.4935324E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0900249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.014759      0.000000     -2.881107 electrons x Angstroem
 Tr[quadrupol]     -8184.281615

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207209 eV
 added-field ion interaction         64.876791 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.83987E-01    rms(broyden)= 0.83980E-01
  rms(prec ) = 0.86530E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1462
  0.2774  0.2774  0.0576  0.0576  0.0611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.42643547
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691503.75940237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.61800116
  PAW double counting   =     43235.64298188   -43335.33812547
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5716.80756813
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.18336070 eV

  energy without entropy =     -949.18336070  energy(sigma->0) =     -949.18336070


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




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


    POTLOK:  cpu time      0.4042: real time      0.4071
    SETDIJ:  cpu time      0.0081: real time      0.0082
     EDDAV:  cpu time     77.9822: real time     78.7380
 BZINTS: Fermi energy:   -4.200303;  480.000000 electrons
         Band energy:-0.571643E+04;  BLOECHL correction:   -0.003778
       DOS:  cpu time      0.0460: real time      0.0463
    CHARGE:  cpu time      2.4190: real time      2.4458
    MIXING:  cpu time      0.0229: real time      0.0231
    --------------------------------------------
      LOOP:  cpu time     80.8825: real time     81.6684

 eigenvalue-minimisations  :  6976
 total energy-change (2. order) : 0.2523812E-02  (-0.3925863E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0894781 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016089      0.000000     -2.884884 electrons x Angstroem
 Tr[quadrupol]     -8184.308113

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207753 eV
 added-field ion interaction         64.961833 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54318E-01    rms(broyden)= 0.54317E-01
  rms(prec ) = 0.55926E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1405
  0.2904  0.2904  0.0572  0.0572  0.0684  0.0794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.51093407
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691504.22748188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.62848111
  PAW double counting   =     43236.12850911   -43335.82448895
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5716.43110710
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.18083688 eV

  energy without entropy =     -949.18083688  energy(sigma->0) =     -949.18083688


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




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


    POTLOK:  cpu time      0.4043: real time      0.4070
    SETDIJ:  cpu time      0.0084: real time      0.0085
     EDDAV:  cpu time     73.1955: real time     73.8768
 BZINTS: Fermi energy:   -4.198269;  480.000000 electrons
         Band energy:-0.571633E+04;  BLOECHL correction:   -0.003134
       DOS:  cpu time      0.0480: real time      0.0483
    CHARGE:  cpu time      2.4249: real time      2.4447
    MIXING:  cpu time      0.0236: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     76.1047: real time     76.8090

 eigenvalue-minimisations  :  6504
 total energy-change (2. order) : 0.1789790E-02  (-0.1467453E-03)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0889576 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016293      0.000000     -2.885462 electrons x Angstroem
 Tr[quadrupol]     -8184.312234

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.207836 eV
 added-field ion interaction         64.974843 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33266E-01    rms(broyden)= 0.33266E-01
  rms(prec ) = 0.34481E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1624
  0.2424  0.2424  0.2376  0.2376  0.0572  0.0572  0.0625

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.52385991
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691504.33866696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.62897735
  PAW double counting   =     43236.07904971   -43335.77497912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5716.33160474
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17904709 eV

  energy without entropy =     -949.17904709  energy(sigma->0) =     -949.17904709


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




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


    POTLOK:  cpu time      0.4036: real time      0.4063
    SETDIJ:  cpu time      0.0089: real time      0.0089
     EDDAV:  cpu time     70.3837: real time     71.0519
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.195375;  480.055062 electrons
         Band energy:-0.571633E+04;  BLOECHL correction:   -0.003115
       DOS:  cpu time      0.0326: real time      0.0328
    CHARGE:  cpu time      2.4129: real time      2.4397
    MIXING:  cpu time      0.0248: real time      0.0250
    --------------------------------------------
      LOOP:  cpu time     73.2666: real time     73.9646

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) : 0.3458342E-03  (-0.4479690E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0887220 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.016924      0.000000     -2.887254 electrons x Angstroem
 Tr[quadrupol]     -8184.338306

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208094 eV
 added-field ion interaction         65.015210 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29869E-01    rms(broyden)= 0.29869E-01
  rms(prec ) = 0.31569E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3652
  0.9508  0.9508  0.2876  0.2876  0.2678  0.0572  0.0572  0.0627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.56396904
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691504.60917899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.62662422
  PAW double counting   =     43235.91605092   -43335.61175574
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5716.09872748
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17870126 eV

  energy without entropy =     -949.17870126  energy(sigma->0) =     -949.17870126


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




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


    POTLOK:  cpu time      0.4018: real time      0.4045
    SETDIJ:  cpu time      0.0084: real time      0.0084
     EDDAV:  cpu time     75.9478: real time     76.6680
 BZINTS: Fermi energy:   -4.194378;  480.000000 electrons
         Band energy:-0.571587E+04;  BLOECHL correction:   -0.002522
       DOS:  cpu time      0.0493: real time      0.0495
    CHARGE:  cpu time      2.4056: real time      2.4262
    MIXING:  cpu time      0.0255: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time     78.8382: real time     79.5823

 eigenvalue-minimisations  :  6896
 total energy-change (2. order) : 0.5527125E-03  (-0.7704611E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0882919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.017650      0.000000     -2.889314 electrons x Angstroem
 Tr[quadrupol]     -8184.369600

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208391 eV
 added-field ion interaction         65.061589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22744E-01    rms(broyden)= 0.22744E-01
  rms(prec ) = 0.23647E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4543
  1.3397  1.3397  0.3741  0.3741  0.2421  0.2421  0.0572  0.0572  0.0627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.61005098
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691504.87875120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.62300507
  PAW double counting   =     43235.42588188   -43335.12055542
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.87209662
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17814855 eV

  energy without entropy =     -949.17814855  energy(sigma->0) =     -949.17814855


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




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


    POTLOK:  cpu time      0.4025: real time      0.4054
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time     74.6334: real time     75.3917
 BZINTS: Fermi energy:   -4.190562;  480.000000 electrons
         Band energy:-0.571544E+04;  BLOECHL correction:   -0.002584
       DOS:  cpu time      0.0479: real time      0.0482
    CHARGE:  cpu time      2.4292: real time      2.4485
    MIXING:  cpu time      0.0238: real time      0.0244
    --------------------------------------------
      LOOP:  cpu time     77.5461: real time     78.3276

 eigenvalue-minimisations  :  6600
 total energy-change (2. order) :-0.1711319E-02  (-0.5344390E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0762662 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019091      0.000000     -2.893406 electrons x Angstroem
 Tr[quadrupol]     -8184.420415

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208982 eV
 added-field ion interaction         65.153731 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52249E-01    rms(broyden)= 0.52248E-01
  rms(prec ) = 0.63310E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4698
  1.4858  1.4858  0.4217  0.4217  0.0572  0.0572  0.0627  0.2399  0.2399  0.2259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.70160263
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.39753996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.61969834
  PAW double counting   =     43234.63708118   -43334.33080910
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.44420971
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17985987 eV

  energy without entropy =     -949.17985987  energy(sigma->0) =     -949.17985987


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




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


    POTLOK:  cpu time      0.4018: real time      0.4046
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time     70.7276: real time     71.4954
 BZINTS: Fermi energy:   -4.192783;  480.000000 electrons
         Band energy:-0.571553E+04;  BLOECHL correction:   -0.002695
       DOS:  cpu time      0.0467: real time      0.0470
    CHARGE:  cpu time      2.4136: real time      2.4377
    MIXING:  cpu time      0.0238: real time      0.0249
    --------------------------------------------
      LOOP:  cpu time     73.6231: real time     74.4191

 eigenvalue-minimisations  :  6200
 total energy-change (2. order) : 0.9839832E-03  (-0.2554511E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0789827 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018816      0.000000     -2.892626 electrons x Angstroem
 Tr[quadrupol]     -8184.420964

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208869 eV
 added-field ion interaction         65.136172 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36302E-01    rms(broyden)= 0.36302E-01
  rms(prec ) = 0.45268E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5292
  1.7219  1.7219  0.5495  0.5495  0.0572  0.0572  0.0627  0.3514  0.2543  0.2543
  0.2413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.68415650
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.28664957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.61415160
  PAW double counting   =     43234.12562594   -43333.81838562
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.53209149
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17887588 eV

  energy without entropy =     -949.17887588  energy(sigma->0) =     -949.17887588


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




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


    POTLOK:  cpu time      0.4032: real time      0.4059
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     66.1649: real time     66.8910
 BZINTS: Fermi energy:   -4.196415;  480.000000 electrons
         Band energy:-0.571562E+04;  BLOECHL correction:   -0.002503
       DOS:  cpu time      0.0472: real time      0.0476
    CHARGE:  cpu time      2.4182: real time      2.4426
    MIXING:  cpu time      0.0246: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     69.0657: real time     69.8194

 eigenvalue-minimisations  :  5736
 total energy-change (2. order) : 0.8913467E-03  (-0.2231187E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0879171 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018370      0.000000     -2.891360 electrons x Angstroem
 Tr[quadrupol]     -8184.422198

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208687 eV
 added-field ion interaction         65.107664 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23911E-01    rms(broyden)= 0.23911E-01
  rms(prec ) = 0.24921E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5233
  1.7003  1.7003  0.6155  0.6155  0.0572  0.0572  0.0627  0.3616  0.3616  0.2482
  0.2482  0.2512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.65583044
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.16382384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60846901
  PAW double counting   =     43233.23678947   -43332.92829986
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.62126651
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17798454 eV

  energy without entropy =     -949.17798454  energy(sigma->0) =     -949.17798454


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




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.3999: real time      0.4030
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time     68.1977: real time     68.8690
 BZINTS: Fermi energy:   -4.193970;  480.000000 electrons
         Band energy:-0.571541E+04;  BLOECHL correction:   -0.002732
       DOS:  cpu time      0.0481: real time      0.0484
    CHARGE:  cpu time      2.4671: real time      2.4956
    MIXING:  cpu time      0.0244: real time      0.0248
    --------------------------------------------
      LOOP:  cpu time     71.1468: real time     71.8504

 eigenvalue-minimisations  :  5976
 total energy-change (2. order) :-0.8943992E-03  (-0.1751344E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0788248 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018918      0.000000     -2.892914 electrons x Angstroem
 Tr[quadrupol]     -8184.441744

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208911 eV
 added-field ion interaction         65.142658 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55958E-01    rms(broyden)= 0.55957E-01
  rms(prec ) = 0.62702E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5541
  1.8687  1.8687  0.7146  0.7146  0.4609  0.4609  0.0572  0.0572  0.0627  0.2456
  0.2456  0.2233  0.2233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.69060032
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.41763469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.61068615
  PAW double counting   =     43233.15598664   -43332.84765983
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.40517430
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17887894 eV

  energy without entropy =     -949.17887894  energy(sigma->0) =     -949.17887894


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




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4009: real time      0.4035
    SETDIJ:  cpu time      0.0099: real time      0.0099
     EDDAV:  cpu time     64.5695: real time     65.1992
 BZINTS: Fermi energy:   -4.196112;  480.000000 electrons
         Band energy:-0.571542E+04;  BLOECHL correction:   -0.002808
       DOS:  cpu time      0.0474: real time      0.0477
    CHARGE:  cpu time      2.4288: real time      2.4485
    MIXING:  cpu time      0.0245: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time     67.4809: real time     68.1335

 eigenvalue-minimisations  :  5408
 total energy-change (2. order) : 0.6482488E-03  (-0.2228596E-04)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0839337 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018702      0.000000     -2.892303 electrons x Angstroem
 Tr[quadrupol]     -8184.449442

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208823 eV
 added-field ion interaction         65.128903 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15838E-01    rms(broyden)= 0.15838E-01
  rms(prec ) = 0.18038E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6156
  2.1442  2.1442  0.8468  0.8468  0.5373  0.5373  0.4386  0.0572  0.0572  0.0627
  0.2466  0.2466  0.2265  0.2265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.67693323
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.38213750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60589055
  PAW double counting   =     43232.47980995   -43332.17063818
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.42240549
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17823069 eV

  energy without entropy =     -949.17823069  energy(sigma->0) =     -949.17823069


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




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4004: real time      0.4038
    SETDIJ:  cpu time      0.0077: real time      0.0077
     EDDAV:  cpu time     65.2007: real time     65.8532
 BZINTS: Fermi energy:   -4.198079;  480.000000 electrons
         Band energy:-0.571540E+04;  BLOECHL correction:   -0.002558
       DOS:  cpu time      0.0482: real time      0.0485
    CHARGE:  cpu time      2.4458: real time      2.4656
    MIXING:  cpu time      0.0248: real time      0.0254
    --------------------------------------------
      LOOP:  cpu time     68.1277: real time     68.8043

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) : 0.4580242E-03  (-0.9106221E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0879814 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018540      0.000000     -2.891841 electrons x Angstroem
 Tr[quadrupol]     -8184.458894

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208756 eV
 added-field ion interaction         65.118503 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18057E-01    rms(broyden)= 0.18056E-01
  rms(prec ) = 0.19363E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  2.2706  2.2706  0.9348  0.9348  0.5469  0.5469  0.4771  0.4771  0.0572  0.0572
  0.0627  0.2456  0.2456  0.2307  0.2307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.66660064
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.39045559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60302304
  PAW double counting   =     43232.00040255   -43331.69057095
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.40108912
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17777266 eV

  energy without entropy =     -949.17777266  energy(sigma->0) =     -949.17777266


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




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.3987: real time      0.4018
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time     67.8945: real time     68.5871
 BZINTS: Fermi energy:   -4.198030;  480.000000 electrons
         Band energy:-0.571533E+04;  BLOECHL correction:   -0.002579
       DOS:  cpu time      0.0481: real time      0.0484
    CHARGE:  cpu time      2.4236: real time      2.4539
    MIXING:  cpu time      0.0243: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time     70.8010: real time     71.5275

 eigenvalue-minimisations  :  5984
 total energy-change (2. order) : 0.4070112E-05  (-0.2777120E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0877918 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018608      0.000000     -2.892034 electrons x Angstroem
 Tr[quadrupol]     -8184.468619

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208784 eV
 added-field ion interaction         65.122837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14645E-01    rms(broyden)= 0.14645E-01
  rms(prec ) = 0.15843E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7057
  2.5661  2.5661  1.0903  1.0903  0.6375  0.6375  0.5533  0.5533  0.4682  0.0572
  0.0572  0.0627  0.2460  0.2460  0.2297  0.2297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.67090641
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.46234989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60241765
  PAW double counting   =     43231.91245615   -43331.60246366
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.33305201
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17776859 eV

  energy without entropy =     -949.17776859  energy(sigma->0) =     -949.17776859


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




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4065: real time      0.4097
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     64.6148: real time     65.2642
 BZINTS: Fermi energy:   -4.197821;  480.000000 electrons
         Band energy:-0.571522E+04;  BLOECHL correction:   -0.002632
       DOS:  cpu time      0.0467: real time      0.0470
    CHARGE:  cpu time      2.4313: real time      2.4514
    MIXING:  cpu time      0.0239: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time     67.5283: real time     68.2014

 eigenvalue-minimisations  :  5536
 total energy-change (2. order) :-0.7292442E-04  (-0.2163253E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0868225 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018754      0.000000     -2.892449 electrons x Angstroem
 Tr[quadrupol]     -8184.484904

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208844 eV
 added-field ion interaction         65.132173 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10325E-01    rms(broyden)= 0.10325E-01
  rms(prec ) = 0.10746E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7543
  3.0248  1.8888  1.8888  0.9728  0.9728  0.7839  0.5305  0.5305  0.5507  0.5507
  0.0572  0.0572  0.0627  0.2459  0.2459  0.2297  0.2297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.68018274
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.58352473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60158452
  PAW double counting   =     43231.85993687   -43331.54974253
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.22059515
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17784152 eV

  energy without entropy =     -949.17784152  energy(sigma->0) =     -949.17784152


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




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.3982: real time      0.4019
    SETDIJ:  cpu time      0.0090: real time      0.0090
     EDDAV:  cpu time     67.7253: real time     68.3930
 BZINTS: Fermi energy:   -4.197542;  480.000000 electrons
         Band energy:-0.571512E+04;  BLOECHL correction:   -0.002757
       DOS:  cpu time      0.0428: real time      0.0430
    CHARGE:  cpu time      2.4186: real time      2.4391
    MIXING:  cpu time      0.0245: real time      0.0247
    --------------------------------------------
      LOOP:  cpu time     70.6183: real time     71.3108

 eigenvalue-minimisations  :  5952
 total energy-change (2. order) :-0.1562954E-03  (-0.3209061E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0850549 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018870      0.000000     -2.892779 electrons x Angstroem
 Tr[quadrupol]     -8184.500445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208892 eV
 added-field ion interaction         65.139625 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13435E-01    rms(broyden)= 0.13435E-01
  rms(prec ) = 0.14307E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  3.4557  1.9875  1.9875  0.9489  0.9489  0.6259  0.6259  0.5354  0.5354  0.5428
  0.0572  0.0572  0.0627  0.3435  0.2459  0.2459  0.2298  0.2298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.68758664
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.69235829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60030734
  PAW double counting   =     43231.78760669   -43331.47712278
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.11833418
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17799781 eV

  energy without entropy =     -949.17799781  energy(sigma->0) =     -949.17799781


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




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.3991: real time      0.4017
    SETDIJ:  cpu time      0.0085: real time      0.0085
     EDDAV:  cpu time     63.8196: real time     64.5098
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197673;  480.052558 electrons
         Band energy:-0.571532E+04;  BLOECHL correction:   -0.002712
       DOS:  cpu time      0.0338: real time      0.0340
    CHARGE:  cpu time      2.4177: real time      2.4370
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     66.7051: real time     67.4176

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) : 0.3292423E-04  (-0.7168251E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0849497 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018913      0.000000     -2.892902 electrons x Angstroem
 Tr[quadrupol]     -8184.503473

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208909 eV
 added-field ion interaction         65.142395 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71026E-02    rms(broyden)= 0.71026E-02
  rms(prec ) = 0.84966E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8217
  3.3451  3.3451  1.4394  1.4394  0.9144  0.9144  0.5647  0.5647  0.5577  0.5577
  0.4643  0.0572  0.0572  0.0627  0.3768  0.2459  0.2459  0.2298  0.2298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.69033882
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.71684778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60022452
  PAW double counting   =     43231.80154156   -43331.49104379
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.09649499
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17796489 eV

  energy without entropy =     -949.17796489  energy(sigma->0) =     -949.17796489


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




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.3990: real time      0.4020
    SETDIJ:  cpu time      0.0094: real time      0.0094
     EDDAV:  cpu time     61.3619: real time     61.9875
 BZINTS: Fermi energy:   -4.198481;  480.000000 electrons
         Band energy:-0.571505E+04;  BLOECHL correction:   -0.002547
       DOS:  cpu time      0.0440: real time      0.0443
    CHARGE:  cpu time      2.4310: real time      2.4510
    MIXING:  cpu time      0.0263: real time      0.0265
    --------------------------------------------
      LOOP:  cpu time     64.2716: real time     64.9207

 eigenvalue-minimisations  :  5184
 total energy-change (2. order) : 0.2428433E-03  (-0.1207582E-05)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0874637 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018870      0.000000     -2.892779 electrons x Angstroem
 Tr[quadrupol]     -8184.513519

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208892 eV
 added-field ion interaction         65.139619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79865E-02    rms(broyden)= 0.79863E-02
  rms(prec ) = 0.91703E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  4.1064  2.2110  2.2110  0.9263  0.9263  0.8760  0.8760  0.5733  0.5733  0.0572
  0.0572  0.0627  0.5387  0.4762  0.4762  0.4210  0.2459  0.2459  0.2298  0.2298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.68758119
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.76254924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59881361
  PAW double counting   =     43231.71491173   -43331.40411845
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5715.04667765
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17772204 eV

  energy without entropy =     -949.17772204  energy(sigma->0) =     -949.17772204


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




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4010: real time      0.4037
    SETDIJ:  cpu time      0.0072: real time      0.0073
     EDDAV:  cpu time     62.4232: real time     63.0451
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197954;  480.048337 electrons
         Band energy:-0.571518E+04;  BLOECHL correction:   -0.002696
       DOS:  cpu time      0.0348: real time      0.0350
    CHARGE:  cpu time      2.4284: real time      2.4494
    MIXING:  cpu time      0.0267: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     65.3214: real time     65.9675

 eigenvalue-minimisations  :  5320
 total energy-change (2. order) :-0.2115822E-03  (-0.5294924E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0853901 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.018990      0.000000     -2.893120 electrons x Angstroem
 Tr[quadrupol]     -8184.522446

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208941 eV
 added-field ion interaction         65.147284 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66045E-02    rms(broyden)= 0.66043E-02
  rms(prec ) = 0.73563E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8651
  4.3390  3.0340  1.5801  1.5801  1.0044  1.0044  0.7952  0.7952  0.5544  0.5544
  0.5308  0.5308  0.0572  0.0572  0.0627  0.3676  0.3676  0.2459  0.2459  0.2298
  0.2298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.69519653
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.84311990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59891697
  PAW double counting   =     43231.77439648   -43331.46361282
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.97402764
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17793363 eV

  energy without entropy =     -949.17793363  energy(sigma->0) =     -949.17793363


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




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.3999: real time      0.4027
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     58.2230: real time     58.8010
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.198260;  479.933263 electrons
         Band energy:-0.571462E+04;  BLOECHL correction:   -0.002682
       DOS:  cpu time      0.0312: real time      0.0315
    CHARGE:  cpu time      2.4639: real time      2.4844
    MIXING:  cpu time      0.0268: real time      0.0271
    --------------------------------------------
      LOOP:  cpu time     61.1521: real time     61.7541

 eigenvalue-minimisations  :  4796
 total energy-change (2. order) : 0.2832676E-04  (-0.4522728E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0862439 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019034      0.000000     -2.893243 electrons x Angstroem
 Tr[quadrupol]     -8184.533224

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208959 eV
 added-field ion interaction         65.150070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12664E-02    rms(broyden)= 0.12664E-02
  rms(prec ) = 0.13113E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8882
  5.1503  2.5205  2.5205  1.2844  1.2844  0.8168  0.8168  0.5537  0.5537  0.6210
  0.6210  0.0572  0.0572  0.0627  0.5088  0.4103  0.4103  0.2459  0.2459  0.2298
  0.2298  0.3390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.69796525
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.91823879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59833088
  PAW double counting   =     43231.76797697   -43331.45706892
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.90118744
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17790530 eV

  energy without entropy =     -949.17790530  energy(sigma->0) =     -949.17790530


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




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.3977: real time      0.4002
    SETDIJ:  cpu time      0.0101: real time      0.0102
     EDDAV:  cpu time     59.4513: real time     60.2964
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.198337;  480.009281 electrons
         Band energy:-0.571489E+04;  BLOECHL correction:   -0.002655
       DOS:  cpu time      0.0324: real time      0.0326
    CHARGE:  cpu time      2.4250: real time      2.4458
    MIXING:  cpu time      0.0280: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time     62.3445: real time     63.2132

 eigenvalue-minimisations  :  4848
 total energy-change (2. order) : 0.2448820E-04  (-0.2047419E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0863792 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019076      0.000000     -2.893363 electrons x Angstroem
 Tr[quadrupol]     -8184.540153

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208976 eV
 added-field ion interaction         65.152767 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22154E-02    rms(broyden)= 0.22153E-02
  rms(prec ) = 0.23284E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8846
  5.0680  2.7632  2.0921  1.3537  1.3537  0.8494  0.8494  0.7917  0.7917  0.5519
  0.5519  0.0572  0.0572  0.0627  0.5085  0.5085  0.4296  0.4296  0.2459  0.2459
  0.2298  0.2298  0.3233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.70064472
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691505.97231910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59808694
  PAW double counting   =     43231.77774587   -43331.46680912
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.84954689
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17788081 eV

  energy without entropy =     -949.17788081  energy(sigma->0) =     -949.17788081


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




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time      0.3976: real time      0.4002
    SETDIJ:  cpu time      0.0082: real time      0.0083
     EDDAV:  cpu time     53.3431: real time     53.8732
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.198338;  480.011761 electrons
         Band energy:-0.571484E+04;  BLOECHL correction:   -0.002626
       DOS:  cpu time      0.0342: real time      0.0345
    CHARGE:  cpu time      2.4324: real time      2.4521
    MIXING:  cpu time      0.0283: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time     56.2438: real time     56.7968

 eigenvalue-minimisations  :  4240
 total energy-change (2. order) : 0.3169454E-04  (-0.9983229E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0866705 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019110      0.000000     -2.893462 electrons x Angstroem
 Tr[quadrupol]     -8184.547992

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.208990 eV
 added-field ion interaction         65.154983 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19090E-02    rms(broyden)= 0.19090E-02
  rms(prec ) = 0.24975E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9177
  4.7319  3.3175  2.3475  1.4613  1.4613  1.0101  1.0101  0.7656  0.7656  0.5441
  0.5441  0.6303  0.0572  0.0572  0.0627  0.5103  0.5103  0.4782  0.4782  0.2459
  0.2459  0.2298  0.2298  0.3301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.70284684
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.03493149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59785103
  PAW double counting   =     43231.77870381   -43331.46772179
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.78891427
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17784912 eV

  energy without entropy =     -949.17784912  energy(sigma->0) =     -949.17784912


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




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time      0.3989: real time      0.4015
    SETDIJ:  cpu time      0.0088: real time      0.0089
     EDDAV:  cpu time     53.6107: real time     54.1215
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.198089;  479.955919 electrons
         Band energy:-0.571452E+04;  BLOECHL correction:   -0.002713
       DOS:  cpu time      0.0336: real time      0.0338
    CHARGE:  cpu time      2.4405: real time      2.4612
    MIXING:  cpu time      0.0279: real time      0.0281
    --------------------------------------------
      LOOP:  cpu time     56.5205: real time     57.0550

 eigenvalue-minimisations  :  4272
 total energy-change (2. order) :-0.1169683E-03  (-0.8824204E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0857991 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019196      0.000000     -2.893705 electrons x Angstroem
 Tr[quadrupol]     -8184.557831

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209025 eV
 added-field ion interaction         65.160465 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.54319E-02    rms(broyden)= 0.54318E-02
  rms(prec ) = 0.57664E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9411
  4.8261  4.2253  1.9836  1.9836  1.2078  1.2078  0.8429  0.8429  0.7869  0.7869
  0.5431  0.5431  0.0572  0.0572  0.0627  0.5254  0.5254  0.4354  0.4354  0.2459
  0.2459  0.2298  0.2298  0.3490  0.3490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.70829325
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.12360073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59784447
  PAW double counting   =     43231.79699814   -43331.48600975
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.70580823
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17796609 eV

  energy without entropy =     -949.17796609  energy(sigma->0) =     -949.17796609


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time      0.3997: real time      0.4025
    SETDIJ:  cpu time      0.0078: real time      0.0078
     EDDAV:  cpu time     53.0224: real time     53.5614
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.198191;  479.935529 electrons
         Band energy:-0.571435E+04;  BLOECHL correction:   -0.002685
       DOS:  cpu time      0.0336: real time      0.0338
    CHARGE:  cpu time      2.4551: real time      2.4753
    MIXING:  cpu time      0.0290: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time     55.9476: real time     56.5100

 eigenvalue-minimisations  :  4232
 total energy-change (2. order) : 0.3229920E-04  (-0.1153360E-06)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0862919 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019252      0.000000     -2.893865 electrons x Angstroem
 Tr[quadrupol]     -8184.568658

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209048 eV
 added-field ion interaction         65.164062 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16711E-02    rms(broyden)= 0.16711E-02
  rms(prec ) = 0.17180E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9750
  4.7927  4.7927  2.1736  2.1736  1.2846  1.2846  0.8798  0.8798  0.7658  0.7658
  0.0572  0.0572  0.0627  0.5169  0.5169  0.5347  0.5347  0.5408  0.5408  0.5012
  0.2459  0.2459  0.2298  0.2298  0.4055  0.3379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.71186679
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.21160879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59741929
  PAW double counting   =     43231.78410371   -43331.47306235
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.62096920
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17793379 eV

  energy without entropy =     -949.17793379  energy(sigma->0) =     -949.17793379


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time      0.3975: real time      0.4008
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     53.9026: real time     54.4425
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.198208;  479.920920 electrons
         Band energy:-0.571421E+04;  BLOECHL correction:   -0.002667
       DOS:  cpu time      0.0354: real time      0.0357
    CHARGE:  cpu time      2.4385: real time      2.4587
    MIXING:  cpu time      0.0290: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time     56.8107: real time     57.3745

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.1468230E-04  (-0.6766963E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0865860 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019304      0.000000     -2.894012 electrons x Angstroem
 Tr[quadrupol]     -8184.577352

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209070 eV
 added-field ion interaction         65.167372 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18075E-02    rms(broyden)= 0.18074E-02
  rms(prec ) = 0.21438E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0154
  6.1208  3.4557  3.2214  1.7897  1.7897  1.0006  1.0006  0.9293  0.9293  0.7552
  0.7552  0.6998  0.0572  0.0572  0.0627  0.5316  0.5316  0.5391  0.5391  0.4852
  0.4852  0.2459  0.2459  0.2298  0.2298  0.3845  0.3440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.71515579
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.28979077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59724216
  PAW double counting   =     43231.77965812   -43331.46861718
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.54588400
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17791910 eV

  energy without entropy =     -949.17791910  energy(sigma->0) =     -949.17791910


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




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4013: real time      0.4046
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     52.1328: real time     52.6469
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.198033;  480.011520 electrons
         Band energy:-0.571447E+04;  BLOECHL correction:   -0.002677
       DOS:  cpu time      0.0352: real time      0.0355
    CHARGE:  cpu time      3.5330: real time      3.5641
    MIXING:  cpu time      0.0285: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time     56.1355: real time     56.6860

 eigenvalue-minimisations  :  4104
 total energy-change (2. order) :-0.2807169E-04  (-0.6219000E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0860714 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019404      0.000000     -2.894295 electrons x Angstroem
 Tr[quadrupol]     -8184.591934

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209110 eV
 added-field ion interaction         65.173744 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19363E-02    rms(broyden)= 0.19363E-02
  rms(prec ) = 0.20645E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0067
  6.1855  3.8480  2.8302  1.8243  1.8243  1.0982  1.0982  0.9381  0.9381  0.7391
  0.7391  0.0572  0.0572  0.0627  0.6637  0.5281  0.5281  0.5460  0.5460  0.5437
  0.4609  0.4609  0.2459  0.2459  0.2298  0.2298  0.3657  0.3531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.72148670
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.42511695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59708419
  PAW double counting   =     43231.78419966   -43331.47317673
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.41674081
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17794718 eV

  energy without entropy =     -949.17794718  energy(sigma->0) =     -949.17794718


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




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time      0.3919: real time      0.4022
    SETDIJ:  cpu time      0.0133: real time      0.0136
     EDDAV:  cpu time     54.4063: real time     54.9391
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.198046;  480.003439 electrons
         Band energy:-0.571438E+04;  BLOECHL correction:   -0.002656
       DOS:  cpu time      0.0297: real time      0.0299
    CHARGE:  cpu time      2.4549: real time      2.4743
    MIXING:  cpu time      0.0300: real time      0.0303
    --------------------------------------------
      LOOP:  cpu time     57.3261: real time     57.8895

 eigenvalue-minimisations  :  4344
 total energy-change (2. order) : 0.2803747E-04  (-0.3060517E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0864586 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019422      0.000000     -2.894347 electrons x Angstroem
 Tr[quadrupol]     -8184.597251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209118 eV
 added-field ion interaction         65.174917 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32193E-02    rms(broyden)= 0.32193E-02
  rms(prec ) = 0.33722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0399
  5.7739  5.0321  2.4068  2.4068  1.4970  1.4970  1.0145  1.0145  0.9579  0.9579
  0.7173  0.7173  0.0572  0.0572  0.0627  0.5368  0.5368  0.5911  0.5911  0.5635
  0.5635  0.4616  0.4616  0.2459  0.2459  0.2298  0.2298  0.3843  0.3450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.72265251
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.47495613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59699448
  PAW double counting   =     43231.77266390   -43331.46163405
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.36795661
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17791914 eV

  energy without entropy =     -949.17791914  energy(sigma->0) =     -949.17791914


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




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time      0.3928: real time      0.3957
    SETDIJ:  cpu time      0.0069: real time      0.0070
     EDDAV:  cpu time     51.6380: real time     52.1501
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197856;  480.015884 electrons
         Band energy:-0.571433E+04;  BLOECHL correction:   -0.002678
       DOS:  cpu time      0.0336: real time      0.0338
    CHARGE:  cpu time      2.4600: real time      2.4811
    MIXING:  cpu time      0.0329: real time      0.0332
    --------------------------------------------
      LOOP:  cpu time     54.5642: real time     55.1010

 eigenvalue-minimisations  :  3976
 total energy-change (2. order) :-0.3229722E-04  (-0.2625664E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0860807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019488      0.000000     -2.894533 electrons x Angstroem
 Tr[quadrupol]     -8184.607930

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209145 eV
 added-field ion interaction         65.179110 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12934E-02    rms(broyden)= 0.12934E-02
  rms(prec ) = 0.14271E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1258
  7.0221  5.1978  2.8728  2.8728  1.6654  1.6654  1.0962  1.0962  0.9937  0.9937
  0.7713  0.7713  0.0572  0.0572  0.0627  0.5338  0.5338  0.6492  0.6492  0.5440
  0.5440  0.5213  0.4614  0.4614  0.2459  0.2459  0.2298  0.2298  0.3840  0.3453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.72681828
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.57933911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59700242
  PAW double counting   =     43231.76618634   -43331.45516693
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.26776921
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17795144 eV

  energy without entropy =     -949.17795144  energy(sigma->0) =     -949.17795144


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.3935: real time      0.3967
    SETDIJ:  cpu time      0.0087: real time      0.0088
     EDDAV:  cpu time     51.5928: real time     52.1146
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197663;  480.020905 electrons
         Band energy:-0.571420E+04;  BLOECHL correction:   -0.002681
       DOS:  cpu time      0.0344: real time      0.0346
    CHARGE:  cpu time      2.4278: real time      2.4472
    MIXING:  cpu time      0.0315: real time      0.0318
    --------------------------------------------
      LOOP:  cpu time     54.4887: real time     55.0337

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) :-0.1047563E-04  (-0.5022030E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0859721 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019581      0.000000     -2.894798 electrons x Angstroem
 Tr[quadrupol]     -8184.624860

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209183 eV
 added-field ion interaction         65.185071 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10513E-02    rms(broyden)= 0.10513E-02
  rms(prec ) = 0.14061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1696
  8.1291  4.9003  3.0972  3.0972  1.7454  1.7454  1.1831  1.1831  1.0391  1.0391
  0.8199  0.8199  0.0572  0.0572  0.0627  0.6821  0.6821  0.5343  0.5343  0.5632
  0.5632  0.5859  0.5370  0.4594  0.4594  0.2459  0.2459  0.2298  0.2298  0.3842
  0.3453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.73274128
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.74080282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59685540
  PAW double counting   =     43231.75209722   -43331.44105400
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5714.11211576
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17796191 eV

  energy without entropy =     -949.17796191  energy(sigma->0) =     -949.17796191


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.3938: real time      0.3967
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time     50.2223: real time     50.7347
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197466;  479.936758 electrons
         Band energy:-0.571364E+04;  BLOECHL correction:   -0.002695
       DOS:  cpu time      0.0346: real time      0.0348
    CHARGE:  cpu time      2.4264: real time      2.4474
    MIXING:  cpu time      0.0326: real time      0.0328
    --------------------------------------------
      LOOP:  cpu time     53.1228: real time     53.6597

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.1647812E-04  (-0.6773752E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0861146 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019703      0.000000     -2.895144 electrons x Angstroem
 Tr[quadrupol]     -8184.647692

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209233 eV
 added-field ion interaction         65.192872 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15669E-02    rms(broyden)= 0.15669E-02
  rms(prec ) = 0.16801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2132
  9.4750  4.6624  3.1292  3.1292  1.7761  1.7761  1.3153  1.3153  1.0546  1.0546
  0.9080  0.9080  0.7604  0.7604  0.0572  0.0572  0.0627  0.5336  0.5336  0.6400
  0.6400  0.5721  0.5721  0.5308  0.4580  0.4580  0.2459  0.2459  0.2298  0.2298
  0.3845  0.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.74049260
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691506.95931316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59664454
  PAW double counting   =     43231.72866663   -43331.41757983
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5713.90120594
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17797839 eV

  energy without entropy =     -949.17797839  energy(sigma->0) =     -949.17797839


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.3952: real time      0.3979
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time     51.1252: real time     51.6231
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197397;  479.930730 electrons
         Band energy:-0.571349E+04;  BLOECHL correction:   -0.002684
       DOS:  cpu time      0.0322: real time      0.0324
    CHARGE:  cpu time      2.4343: real time      2.4536
    MIXING:  cpu time      0.0332: real time      0.0336
    --------------------------------------------
      LOOP:  cpu time     54.0298: real time     54.5503

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.1278194E-04  (-0.4453668E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0863386 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019777      0.000000     -2.895355 electrons x Angstroem
 Tr[quadrupol]     -8184.661034

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209264 eV
 added-field ion interaction         65.197619 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.71130E-03    rms(broyden)= 0.71128E-03
  rms(prec ) = 0.77636E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2344
 10.3061  4.5482  3.3624  3.1232  1.8099  1.8099  1.4151  1.4151  1.0595  1.0595
  0.9341  0.9341  0.7789  0.7789  0.0572  0.0572  0.0627  0.5339  0.5339  0.6392
  0.6392  0.6264  0.5657  0.5657  0.5223  0.4586  0.4586  0.2459  0.2459  0.2298
  0.2298  0.3844  0.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.74520838
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691507.08606764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59647704
  PAW double counting   =     43231.71979574   -43331.40869142
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5713.77900448
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17796561 eV

  energy without entropy =     -949.17796561  energy(sigma->0) =     -949.17796561


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.3951: real time      0.3980
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time     51.2885: real time     52.0180
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197278;  479.934494 electrons
         Band energy:-0.571339E+04;  BLOECHL correction:   -0.002694
       DOS:  cpu time      0.0329: real time      0.0332
    CHARGE:  cpu time      2.4430: real time      2.4665
    MIXING:  cpu time      0.0344: real time      0.0347
    --------------------------------------------
      LOOP:  cpu time     54.2044: real time     54.9609

 eigenvalue-minimisations  :  3864
 total energy-change (2. order) :-0.1745764E-04  (-0.2709075E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0862214 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019865      0.000000     -2.895604 electrons x Angstroem
 Tr[quadrupol]     -8184.673743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209300 eV
 added-field ion interaction         65.203226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11186E-02    rms(broyden)= 0.11186E-02
  rms(prec ) = 0.11504E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3037
 12.0711  4.3408  4.3408  2.1531  1.9286  1.9286  1.5748  1.5748  1.1989  1.1989
  0.9955  0.9955  0.8327  0.8327  0.7542  0.7542  0.0572  0.0572  0.0627  0.6730
  0.6730  0.5339  0.5339  0.5672  0.5672  0.5273  0.4588  0.4588  0.2459  0.2459
  0.2298  0.2298  0.3844  0.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.75078009
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691507.20826742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59641029
  PAW double counting   =     43231.71336159   -43331.40225599
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5713.66232838
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17798306 eV

  energy without entropy =     -949.17798306  energy(sigma->0) =     -949.17798306


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.3958: real time      0.4002
    SETDIJ:  cpu time      0.0101: real time      0.0102
     EDDAV:  cpu time     50.5014: real time     50.9942
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197144;  479.936920 electrons
         Band energy:-0.571326E+04;  BLOECHL correction:   -0.002705
       DOS:  cpu time      0.0316: real time      0.0317
    CHARGE:  cpu time      2.4340: real time      2.4545
    MIXING:  cpu time      0.0366: real time      0.0370
    --------------------------------------------
      LOOP:  cpu time     53.4096: real time     53.9279

 eigenvalue-minimisations  :  3900
 total energy-change (2. order) :-0.2263405E-04  (-0.2927909E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0860777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.019986      0.000000     -2.895948 electrons x Angstroem
 Tr[quadrupol]     -8184.689250

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209349 eV
 added-field ion interaction         65.210964 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15148E-02    rms(broyden)= 0.15148E-02
  rms(prec ) = 0.16606E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3400
 12.5736  4.9069  3.7659  2.7396  1.9250  1.9250  1.8326  1.8326  1.2800  1.2800
  1.0186  1.0186  0.8619  0.8619  0.7913  0.7913  0.0572  0.0572  0.0627  0.6640
  0.6640  0.5339  0.5339  0.6674  0.5643  0.5643  0.5279  0.4587  0.4587  0.2459
  0.2459  0.2298  0.2298  0.3844  0.3452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.75846765
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691507.35512339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59630073
  PAW double counting   =     43231.70115708   -43331.39003978
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5713.52308476
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17800570 eV

  energy without entropy =     -949.17800570  energy(sigma->0) =     -949.17800570


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.3987: real time      0.4023
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time     50.6156: real time     51.1247
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197036;  480.015550 electrons
         Band energy:-0.571345E+04;  BLOECHL correction:   -0.002688
       DOS:  cpu time      0.0344: real time      0.0346
    --------------------------------------------
      LOOP:  cpu time     51.0591: real time     51.5720

 eigenvalue-minimisations  :  3852
 total energy-change (2. order) : 0.7812632E-06  (-0.3954321E-07)
 number of electron     479.9999999 magnetization 
 augmentation part       14.0860777 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           1.020143      0.000000     -2.896394 electrons x Angstroem
 Tr[quadrupol]     -8184.705482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.209414 eV
 added-field ion interaction         65.221023 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       291.76846296
  Ewald energy   TEWEN  =    674008.91356399
  -Hartree energ DENC   =   -691507.50316364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59616983
  PAW double counting   =     43231.68058324   -43331.36945654
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5713.38491754
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17800492 eV

  energy without entropy =     -949.17800492  energy(sigma->0) =     -949.17800492


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




 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 -62.6726       2 -56.6729       3 -57.2998       4 -57.0014       5 -57.5991
       6 -62.4255       7 -57.2511       8 -57.9023       9 -61.1173      10 -57.5896
      11 -58.2330      12 -57.9220      13 -58.5513      14 -61.7556      15 -60.4685
      16 -61.0827      17 -58.8665      18 -58.5471      19 -59.1857      20 -58.8688
      21 -59.5041      22 -61.3777      23 -60.7652      24 -59.1866      25 -59.8257
      26 -60.4520      27 -59.8206      28 -59.5053      29 -60.1418      30 -58.2284
      31 -60.1416      32 -61.4611      33 -55.9385      34 -56.4650      35 -56.0056
      36 -62.4553      37 -56.1038      38 -61.9251      39 -56.6331      40 -60.7887
      41 -56.0868      42 -56.9092      43 -56.0875      44 -62.4612      45 -61.6631
      46 -56.0973      47 -62.4945      48 -62.8329      49 -44.6681      50 -43.7289
      51 -42.4576      52 -43.0955      53 -45.2772      54 -44.3571      55 -40.0881
      56 -42.7778      57 -43.4130      58 -42.7773      59 -45.7487      60 -43.0966
      61 -43.7369      62 -46.9147      63 -39.6328      64 -46.8344      65 -43.4162
      66 -44.0531      67 -39.6598      68 -46.6648      69 -42.4605      70 -46.7409
      71 -40.8321      72 -40.5477      73 -40.5638      74 -41.2010      75 -46.5078
      76 -45.3907      77 -40.0023      78 -40.8992      79 -41.5082      80 -45.0501
      81 -45.5270      82 -42.1394      83 -46.4326      84 -41.8153      85 -40.3290
      86 -44.7015      87 -39.7600      88 -41.4996      89 -42.1418      90 -45.6644
      91 -44.9795      92 -41.8288      93 -44.0502      94 -39.7977      95 -41.1696
      96 -44.3835      97 -75.5227      98 -74.6954      99 -75.2539     100 -74.9596
     101 -75.3390     102 -76.1422     103 -75.8790     104 -75.9046     105 -75.9203
     106 -75.0426     107 -74.3723     108 -72.4501     109 -74.0362     110 -70.8838
     111 -71.1736     112 -70.4950     113 -70.8349     114 -70.2195     115 -70.5860
     116 -71.5058     117 -70.0498     118 -69.5477     119 -69.7249     120 -69.5895
     121 -69.7552     122 -69.6810     123 -69.6986     124 -70.2618     125 -71.1826
     126 -71.8120     127 -71.4859     128 -74.3498     129 -73.7251     130 -74.0516
     131 -73.4092     132 -73.7255     133 -73.0879     134 -73.4044     135 -72.7694
     136 -73.0888     137 -75.9543     138 -72.7703     139 -72.1349     140 -72.4525
     141 -71.8168     142 -72.1307     143 -74.6684     144 -76.2995
 
 
 
 E-fermi :  -4.1970     XC(G=0):  -3.4298     alpha+bet : -2.1429

 Fermi energy:        -4.1970364974

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4790      2.00000
      2     -25.3101      2.00000
      3     -25.2004      2.00000
      4     -25.1481      2.00000
      5     -25.0409      2.00000
      6     -25.0015      2.00000
      7     -24.6735      2.00000
      8     -24.4795      2.00000
      9     -24.4029      2.00000
     10     -24.1843      2.00000
     11     -24.1025      2.00000
     12     -23.8366      2.00000
     13     -23.8111      2.00000
     14     -23.5139      2.00000
     15     -23.4924      2.00000
     16     -23.1933      2.00000
     17     -23.1785      2.00000
     18     -22.8676      2.00000
     19     -22.8671      2.00000
     20     -22.5512      2.00000
     21     -22.5465      2.00000
     22     -22.2308      2.00000
     23     -22.2300      2.00000
     24     -21.9123      2.00000
     25     -21.9114      2.00000
     26     -21.5945      2.00000
     27     -21.5922      2.00000
     28     -21.2769      2.00000
     29     -21.2728      2.00000
     30     -20.9586      2.00000
     31     -20.9542      2.00000
     32     -20.6474      2.00000
     33     -20.6284      2.00000
     34     -20.3247      2.00000
     35     -20.3153      2.00000
     36     -20.0247      2.00000
     37     -19.9777      2.00000
     38     -19.7261      2.00000
     39     -19.6364      2.00000
     40     -19.3960      2.00000
     41     -19.3586      2.00000
     42     -19.1862      2.00000
     43     -18.8566      2.00000
     44     -18.8360      2.00000
     45     -18.8013      2.00000
     46     -18.7468      2.00000
     47     -18.6779      2.00000
     48     -18.6331      2.00000
     49     -17.1705      2.00000
     50     -17.0602      2.00000
     51     -16.9676      2.00000
     52     -16.8859      2.00000
     53     -16.7645      2.00000
     54     -16.7403      2.00000
     55     -16.2711      2.00000
     56     -16.1599      2.00000
     57     -16.0404      2.00000
     58     -15.8852      2.00000
     59     -15.7722      2.00000
     60     -15.5412      2.00000
     61     -15.4720      2.00000
     62     -15.1960      2.00000
     63     -15.1622      2.00000
     64     -14.8788      2.00000
     65     -14.8523      2.00000
     66     -14.5496      2.00000
     67     -14.5443      2.00000
     68     -14.2322      2.00000
     69     -14.2237      2.00000
     70     -13.9120      2.00000
     71     -13.9075      2.00000
     72     -13.5927      2.00000
     73     -13.5897      2.00000
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     76     -12.9563      2.00000
     77     -12.9521      2.00000
     78     -12.6380      2.00000
     79     -12.6335      2.00000
     80     -12.3251      2.00000
     81     -12.3093      2.00000
     82     -12.0035      2.00000
     83     -11.9951      2.00000
     84     -11.9490      2.00000
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     87     -11.6997      2.00000
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     96     -11.3376      2.00000
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     99     -11.2481      2.00000
    100     -11.1653      2.00000
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    192      -6.6945      2.00000
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    218      -5.3046      2.00000
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    220      -5.2701      2.00000
    221      -5.0994      2.00000
    222      -5.0785      2.00000
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    224      -4.9433      2.00000
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    227      -4.7622      2.00000
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    240      -4.2148      2.00000
    241      -4.1966      0.52402
    242      -4.0922      0.00000
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    245      -3.4974      0.00000
    246      -3.4304      0.00000
    247      -3.2297      0.00000
    248      -3.2152      0.00000
    249      -3.1778      0.00000
    250      -3.0785      0.00000
    251      -3.0563      0.00000
    252      -2.9060      0.00000
    253      -2.8978      0.00000
    254      -2.8321      0.00000
    255      -2.8058      0.00000
    256      -2.7997      0.00000
    257      -2.7272      0.00000
    258      -2.5724      0.00000
    259      -2.5115      0.00000
    260      -2.4875      0.00000
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    262      -2.2574      0.00000
    263      -2.2185      0.00000
    264      -2.1993      0.00000
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    266      -2.1152      0.00000
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    268      -1.9453      0.00000
    269      -1.9451      0.00000
    270      -1.9015      0.00000
    271      -1.8655      0.00000
    272      -1.8577      0.00000
    273      -1.7930      0.00000
    274      -1.7909      0.00000
    275      -1.6909      0.00000
    276      -1.6058      0.00000
    277      -1.5751      0.00000
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    280      -1.4564      0.00000
    281      -1.4320      0.00000
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    286      -1.1396      0.00000
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    288      -1.0303      0.00000
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    290      -0.9189      0.00000
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    300      -0.2928      0.00000
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    303      -0.2093      0.00000
    304      -0.1952      0.00000
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    306      -0.0930      0.00000
    307       0.0257      0.00000
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    313       0.3052      0.00000
    314       0.3455      0.00000
    315       0.3465      0.00000
    316       0.4458      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4790      2.00000
      2     -25.3101      2.00000
      3     -25.2002      2.00000
      4     -25.1482      2.00000
      5     -25.0409      2.00000
      6     -25.0015      2.00000
      7     -24.6735      2.00000
      8     -24.4795      2.00000
      9     -24.4028      2.00000
     10     -24.1843      2.00000
     11     -24.1025      2.00000
     12     -23.8366      2.00000
     13     -23.8111      2.00000
     14     -23.5139      2.00000
     15     -23.4924      2.00000
     16     -23.1933      2.00000
     17     -23.1785      2.00000
     18     -22.8676      2.00000
     19     -22.8671      2.00000
     20     -22.5512      2.00000
     21     -22.5465      2.00000
     22     -22.2308      2.00000
     23     -22.2300      2.00000
     24     -21.9123      2.00000
     25     -21.9114      2.00000
     26     -21.5945      2.00000
     27     -21.5922      2.00000
     28     -21.2769      2.00000
     29     -21.2728      2.00000
     30     -20.9586      2.00000
     31     -20.9542      2.00000
     32     -20.6474      2.00000
     33     -20.6284      2.00000
     34     -20.3247      2.00000
     35     -20.3153      2.00000
     36     -20.0247      2.00000
     37     -19.9777      2.00000
     38     -19.7261      2.00000
     39     -19.6364      2.00000
     40     -19.3960      2.00000
     41     -19.3586      2.00000
     42     -19.1862      2.00000
     43     -18.8562      2.00000
     44     -18.8368      2.00000
     45     -18.8008      2.00000
     46     -18.7469      2.00000
     47     -18.6779      2.00000
     48     -18.6332      2.00000
     49     -17.1705      2.00000
     50     -17.0603      2.00000
     51     -16.9675      2.00000
     52     -16.8860      2.00000
     53     -16.7645      2.00000
     54     -16.7403      2.00000
     55     -16.2711      2.00000
     56     -16.1599      2.00000
     57     -16.0404      2.00000
     58     -15.8852      2.00000
     59     -15.7722      2.00000
     60     -15.5412      2.00000
     61     -15.4720      2.00000
     62     -15.1960      2.00000
     63     -15.1622      2.00000
     64     -14.8788      2.00000
     65     -14.8523      2.00000
     66     -14.5495      2.00000
     67     -14.5444      2.00000
     68     -14.2321      2.00000
     69     -14.2238      2.00000
     70     -13.9118      2.00000
     71     -13.9077      2.00000
     72     -13.5925      2.00000
     73     -13.5900      2.00000
     74     -13.2740      2.00000
     75     -13.2714      2.00000
     76     -12.9562      2.00000
     77     -12.9523      2.00000
     78     -12.6378      2.00000
     79     -12.6337      2.00000
     80     -12.3251      2.00000
     81     -12.3093      2.00000
     82     -12.0034      2.00000
     83     -11.9952      2.00000
     84     -11.9486      2.00000
     85     -11.8120      2.00000
     86     -11.7164      2.00000
     87     -11.6997      2.00000
     88     -11.6683      2.00000
     89     -11.6603      2.00000
     90     -11.6559      2.00000
     91     -11.5298      2.00000
     92     -11.4639      2.00000
     93     -11.4067      2.00000
     94     -11.4018      2.00000
     95     -11.3964      2.00000
     96     -11.3234      2.00000
     97     -11.2862      2.00000
     98     -11.2832      2.00000
     99     -11.2323      2.00000
    100     -11.1701      2.00000
    101     -11.0843      2.00000
    102     -11.0647      2.00000
    103     -11.0437      2.00000
    104     -11.0365      2.00000
    105     -10.9483      2.00000
    106     -10.9462      2.00000
    107     -10.8751      2.00000
    108     -10.8528      2.00000
    109     -10.8370      2.00000
    110     -10.8110      2.00000
    111     -10.7693      2.00000
    112     -10.6868      2.00000
    113     -10.6276      2.00000
    114     -10.5569      2.00000
    115     -10.5361      2.00000
    116     -10.4865      2.00000
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    120     -10.3909      2.00000
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    124     -10.2180      2.00000
    125     -10.1781      2.00000
    126     -10.1372      2.00000
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    128     -10.1046      2.00000
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    130     -10.0721      2.00000
    131     -10.0192      2.00000
    132      -9.8842      2.00000
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    134      -9.7984      2.00000
    135      -9.7750      2.00000
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    138      -9.5653      2.00000
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    140      -9.4733      2.00000
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    142      -9.4268      2.00000
    143      -9.4091      2.00000
    144      -9.2398      2.00000
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    150      -8.9222      2.00000
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    152      -8.8325      2.00000
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    160      -8.4660      2.00000
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    164      -8.1956      2.00000
    165      -8.1933      2.00000
    166      -8.1468      2.00000
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    170      -7.8770      2.00000
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    180      -7.3355      2.00000
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    184      -7.1918      2.00000
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    187      -6.9922      2.00000
    188      -6.9234      2.00000
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    190      -6.8736      2.00000
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    192      -6.6948      2.00000
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    194      -6.6097      2.00000
    195      -6.5945      2.00000
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    198      -6.4182      2.00000
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    200      -6.2860      2.00000
    201      -6.2829      2.00000
    202      -6.2386      2.00000
    203      -6.2297      2.00000
    204      -6.0887      2.00000
    205      -5.9870      2.00000
    206      -5.9741      2.00000
    207      -5.9421      2.00000
    208      -5.9344      2.00000
    209      -5.8962      2.00000
    210      -5.7683      2.00000
    211      -5.7033      2.00000
    212      -5.6784      2.00000
    213      -5.6304      2.00000
    214      -5.6178      2.00000
    215      -5.5619      2.00000
    216      -5.5482      2.00000
    217      -5.3601      2.00000
    218      -5.3046      2.00000
    219      -5.3025      2.00000
    220      -5.2657      2.00000
    221      -5.0993      2.00000
    222      -5.0783      2.00000
    223      -5.0503      2.00000
    224      -4.9484      2.00000
    225      -4.8214      2.00000
    226      -4.8115      2.00000
    227      -4.7663      2.00000
    228      -4.7460      2.00000
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    230      -4.6594      2.00000
    231      -4.6503      2.00000
    232      -4.4041      2.00000
    233      -4.3644      2.00000
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    236      -4.3090      2.00000
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    238      -4.2941      2.00000
    239      -4.2686      2.00000
    240      -4.2207      2.03948
    241      -4.1989      1.11483
    242      -4.1029      0.00000
    243      -3.8547      0.00000
    244      -3.7830      0.00000
    245      -3.4953      0.00000
    246      -3.4418      0.00000
    247      -3.2601      0.00000
    248      -3.2374      0.00000
    249      -3.1807      0.00000
    250      -3.0844      0.00000
    251      -3.0385      0.00000
    252      -2.9054      0.00000
    253      -2.8981      0.00000
    254      -2.8200      0.00000
    255      -2.8065      0.00000
    256      -2.7824      0.00000
    257      -2.6689      0.00000
    258      -2.5236      0.00000
    259      -2.4892      0.00000
    260      -2.4876      0.00000
    261      -2.4007      0.00000
    262      -2.2866      0.00000
    263      -2.2167      0.00000
    264      -2.2147      0.00000
    265      -2.2010      0.00000
    266      -2.1311      0.00000
    267      -2.0970      0.00000
    268      -2.0765      0.00000
    269      -1.9455      0.00000
    270      -1.8828      0.00000
    271      -1.8654      0.00000
    272      -1.8299      0.00000
    273      -1.7940      0.00000
    274      -1.7776      0.00000
    275      -1.6060      0.00000
    276      -1.5715      0.00000
    277      -1.5478      0.00000
    278      -1.4916      0.00000
    279      -1.4712      0.00000
    280      -1.4581      0.00000
    281      -1.3742      0.00000
    282      -1.2569      0.00000
    283      -1.2514      0.00000
    284      -1.2428      0.00000
    285      -1.1528      0.00000
    286      -1.1373      0.00000
    287      -1.1162      0.00000
    288      -0.9399      0.00000
    289      -0.9188      0.00000
    290      -0.9096      0.00000
    291      -0.8319      0.00000
    292      -0.8204      0.00000
    293      -0.7838      0.00000
    294      -0.6140      0.00000
    295      -0.6062      0.00000
    296      -0.5478      0.00000
    297      -0.5141      0.00000
    298      -0.5020      0.00000
    299      -0.4596      0.00000
    300      -0.3032      0.00000
    301      -0.2929      0.00000
    302      -0.2890      0.00000
    303      -0.1947      0.00000
    304      -0.1839      0.00000
    305      -0.1534      0.00000
    306      -0.0916      0.00000
    307       0.0257      0.00000
    308       0.0293      0.00000
    309       0.0780      0.00000
    310       0.1241      0.00000
    311       0.1345      0.00000
    312       0.1438      0.00000
    313       0.2261      0.00000
    314       0.3408      0.00000
    315       0.3455      0.00000
    316       0.3465      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4790      2.00000
      2     -25.3103      2.00000
      3     -25.2000      2.00000
      4     -25.1484      2.00000
      5     -25.0409      2.00000
      6     -25.0015      2.00000
      7     -24.6735      2.00000
      8     -24.4795      2.00000
      9     -24.4028      2.00000
     10     -24.1843      2.00000
     11     -24.1025      2.00000
     12     -23.8366      2.00000
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    279      -1.4360      0.00000
    280      -1.3365      0.00000
    281      -1.3097      0.00000
    282      -1.2907      0.00000
    283      -1.2689      0.00000
    284      -1.1743      0.00000
    285      -1.1318      0.00000
    286      -1.0726      0.00000
    287      -0.9908      0.00000
    288      -0.9513      0.00000
    289      -0.9108      0.00000
    290      -0.8530      0.00000
    291      -0.8128      0.00000
    292      -0.7954      0.00000
    293      -0.6730      0.00000
    294      -0.6324      0.00000
    295      -0.5319      0.00000
    296      -0.5201      0.00000
    297      -0.4942      0.00000
    298      -0.3553      0.00000
    299      -0.3231      0.00000
    300      -0.3121      0.00000
    301      -0.2838      0.00000
    302      -0.2131      0.00000
    303      -0.1767      0.00000
    304      -0.1004      0.00000
    305      -0.0349      0.00000
    306       0.0044      0.00000
    307       0.0238      0.00000
    308       0.1055      0.00000
    309       0.1419      0.00000
    310       0.1475      0.00000
    311       0.1938      0.00000
    312       0.2825      0.00000
    313       0.3215      0.00000
    314       0.3332      0.00000
    315       0.4253      0.00000
    316       0.4608      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4731      2.00000
      2     -25.3088      2.00000
      3     -25.1959      2.00000
      4     -25.1426      2.00000
      5     -25.0433      2.00000
      6     -25.0026      2.00000
      7     -24.6706      2.00000
      8     -24.4784      2.00000
      9     -24.4004      2.00000
     10     -24.1828      2.00000
     11     -24.1008      2.00000
     12     -23.8350      2.00000
     13     -23.8094      2.00000
     14     -23.5123      2.00000
     15     -23.4907      2.00000
     16     -23.1917      2.00000
     17     -23.1768      2.00000
     18     -22.8659      2.00000
     19     -22.8655      2.00000
     20     -22.5496      2.00000
     21     -22.5448      2.00000
     22     -22.2292      2.00000
     23     -22.2283      2.00000
     24     -21.9107      2.00000
     25     -21.9097      2.00000
     26     -21.5928      2.00000
     27     -21.5905      2.00000
     28     -21.2753      2.00000
     29     -21.2711      2.00000
     30     -20.9569      2.00000
     31     -20.9526      2.00000
     32     -20.6458      2.00000
     33     -20.6267      2.00000
     34     -20.3231      2.00000
     35     -20.3135      2.00000
     36     -20.0231      2.00000
     37     -19.9760      2.00000
     38     -19.7246      2.00000
     39     -19.6344      2.00000
     40     -19.3942      2.00000
     41     -19.3571      2.00000
     42     -19.1850      2.00000
     43     -18.8505      2.00000
     44     -18.8331      2.00000
     45     -18.7967      2.00000
     46     -18.7519      2.00000
     47     -18.6803      2.00000
     48     -18.6354      2.00000
     49     -17.1675      2.00000
     50     -17.0572      2.00000
     51     -16.9627      2.00000
     52     -16.8808      2.00000
     53     -16.7665      2.00000
     54     -16.7347      2.00000
     55     -16.2690      2.00000
     56     -16.1584      2.00000
     57     -16.0385      2.00000
     58     -15.8830      2.00000
     59     -15.7708      2.00000
     60     -15.5396      2.00000
     61     -15.4704      2.00000
     62     -15.1944      2.00000
     63     -15.1606      2.00000
     64     -14.8772      2.00000
     65     -14.8508      2.00000
     66     -14.5479      2.00000
     67     -14.5428      2.00000
     68     -14.2306      2.00000
     69     -14.2222      2.00000
     70     -13.9103      2.00000
     71     -13.9061      2.00000
     72     -13.5910      2.00000
     73     -13.5884      2.00000
     74     -13.2725      2.00000
     75     -13.2698      2.00000
     76     -12.9546      2.00000
     77     -12.9507      2.00000
     78     -12.6363      2.00000
     79     -12.6320      2.00000
     80     -12.3235      2.00000
     81     -12.3078      2.00000
     82     -12.0019      2.00000
     83     -11.9936      2.00000
     84     -11.9590      2.00000
     85     -11.8291      2.00000
     86     -11.7656      2.00000
     87     -11.7078      2.00000
     88     -11.6980      2.00000
     89     -11.6588      2.00000
     90     -11.6575      2.00000
     91     -11.6030      2.00000
     92     -11.5347      2.00000
     93     -11.4565      2.00000
     94     -11.4142      2.00000
     95     -11.3947      2.00000
     96     -11.3569      2.00000
     97     -11.3219      2.00000
     98     -11.2851      2.00000
     99     -11.2040      2.00000
    100     -11.1312      2.00000
    101     -11.0847      2.00000
    102     -11.0630      2.00000
    103     -11.0423      2.00000
    104     -11.0252      2.00000
    105     -10.9837      2.00000
    106     -10.9403      2.00000
    107     -10.9096      2.00000
    108     -10.8541      2.00000
    109     -10.8352      2.00000
    110     -10.8292      2.00000
    111     -10.7888      2.00000
    112     -10.6977      2.00000
    113     -10.6474      2.00000
    114     -10.5795      2.00000
    115     -10.5355      2.00000
    116     -10.5052      2.00000
    117     -10.4494      2.00000
    118     -10.4366      2.00000
    119     -10.4200      2.00000
    120     -10.3889      2.00000
    121     -10.3530      2.00000
    122     -10.2574      2.00000
    123     -10.2404      2.00000
    124     -10.2241      2.00000
    125     -10.2036      2.00000
    126     -10.1330      2.00000
    127     -10.1242      2.00000
    128     -10.1037      2.00000
    129     -10.1002      2.00000
    130     -10.0719      2.00000
    131     -10.0319      2.00000
    132      -9.9135      2.00000
    133      -9.8807      2.00000
    134      -9.7958      2.00000
    135      -9.7850      2.00000
    136      -9.7599      2.00000
    137      -9.7241      2.00000
    138      -9.5940      2.00000
    139      -9.5673      2.00000
    140      -9.4745      2.00000
    141      -9.4666      2.00000
    142      -9.4404      2.00000
    143      -9.4085      2.00000
    144      -9.2738      2.00000
    145      -9.2502      2.00000
    146      -9.1559      2.00000
    147      -9.1491      2.00000
    148      -9.1222      2.00000
    149      -9.0905      2.00000
    150      -8.9551      2.00000
    151      -8.9315      2.00000
    152      -8.8359      2.00000
    153      -8.8317      2.00000
    154      -8.8039      2.00000
    155      -8.7727      2.00000
    156      -8.6366      2.00000
    157      -8.6132      2.00000
    158      -8.5176      2.00000
    159      -8.5132      2.00000
    160      -8.4854      2.00000
    161      -8.4542      2.00000
    162      -8.3181      2.00000
    163      -8.2947      2.00000
    164      -8.1989      2.00000
    165      -8.1948      2.00000
    166      -8.1669      2.00000
    167      -8.1358      2.00000
    168      -7.9999      2.00000
    169      -7.9759      2.00000
    170      -7.8804      2.00000
    171      -7.8763      2.00000
    172      -7.8484      2.00000
    173      -7.8173      2.00000
    174      -7.6815      2.00000
    175      -7.6579      2.00000
    176      -7.5620      2.00000
    177      -7.5578      2.00000
    178      -7.5299      2.00000
    179      -7.4988      2.00000
    180      -7.3645      2.00000
    181      -7.3369      2.00000
    182      -7.2437      2.00000
    183      -7.2391      2.00000
    184      -7.2115      2.00000
    185      -7.1802      2.00000
    186      -7.0505      2.00000
    187      -7.0138      2.00000
    188      -6.9250      2.00000
    189      -6.9203      2.00000
    190      -6.8930      2.00000
    191      -6.8616      2.00000
    192      -6.7289      2.00000
    193      -6.7050      2.00000
    194      -6.6099      2.00000
    195      -6.6005      2.00000
    196      -6.5747      2.00000
    197      -6.5426      2.00000
    198      -6.4396      2.00000
    199      -6.3430      2.00000
    200      -6.2892      2.00000
    201      -6.2793      2.00000
    202      -6.2570      2.00000
    203      -6.2214      2.00000
    204      -6.1102      2.00000
    205      -6.0286      2.00000
    206      -5.9715      2.00000
    207      -5.9469      2.00000
    208      -5.9320      2.00000
    209      -5.8986      2.00000
    210      -5.7965      2.00000
    211      -5.7203      2.00000
    212      -5.6706      2.00000
    213      -5.6496      2.00000
    214      -5.6157      2.00000
    215      -5.5705      2.00000
    216      -5.5619      2.00000
    217      -5.3763      2.00000
    218      -5.3261      2.00000
    219      -5.3012      2.00000
    220      -5.2769      2.00000
    221      -5.1194      2.00000
    222      -5.0736      2.00000
    223      -5.0348      2.00000
    224      -5.0074      2.00000
    225      -4.8593      2.00000
    226      -4.8271      2.00000
    227      -4.7886      2.00000
    228      -4.7530      2.00000
    229      -4.6754      2.00000
    230      -4.6581      2.00000
    231      -4.5939      2.00000
    232      -4.3933      2.00000
    233      -4.3605      2.00000
    234      -4.3554      2.00000
    235      -4.3171      2.00000
    236      -4.3012      2.00000
    237      -4.2718      2.00000
    238      -4.2491      2.00000
    239      -4.2222      2.00000
    240      -4.1998      2.05283
    241      -4.1855     -0.27374
    242      -4.0677      0.00000
    243      -3.8847      0.00000
    244      -3.7371      0.00000
    245      -3.5742      0.00000
    246      -3.4493      0.00000
    247      -3.3984      0.00000
    248      -3.2947      0.00000
    249      -3.1869      0.00000
    250      -3.1412      0.00000
    251      -3.0023      0.00000
    252      -2.9635      0.00000
    253      -2.8679      0.00000
    254      -2.8139      0.00000
    255      -2.6749      0.00000
    256      -2.6011      0.00000
    257      -2.5355      0.00000
    258      -2.4899      0.00000
    259      -2.4333      0.00000
    260      -2.3963      0.00000
    261      -2.2885      0.00000
    262      -2.2484      0.00000
    263      -2.1819      0.00000
    264      -2.1654      0.00000
    265      -2.0839      0.00000
    266      -2.0122      0.00000
    267      -1.9746      0.00000
    268      -1.9238      0.00000
    269      -1.8732      0.00000
    270      -1.8416      0.00000
    271      -1.8214      0.00000
    272      -1.7575      0.00000
    273      -1.6667      0.00000
    274      -1.6333      0.00000
    275      -1.6000      0.00000
    276      -1.5896      0.00000
    277      -1.4922      0.00000
    278      -1.4360      0.00000
    279      -1.3637      0.00000
    280      -1.3231      0.00000
    281      -1.2752      0.00000
    282      -1.2584      0.00000
    283      -1.1885      0.00000
    284      -1.1694      0.00000
    285      -1.1163      0.00000
    286      -1.0797      0.00000
    287      -1.0069      0.00000
    288      -0.9553      0.00000
    289      -0.9095      0.00000
    290      -0.8484      0.00000
    291      -0.7976      0.00000
    292      -0.6898      0.00000
    293      -0.6659      0.00000
    294      -0.6366      0.00000
    295      -0.5621      0.00000
    296      -0.5277      0.00000
    297      -0.4785      0.00000
    298      -0.3710      0.00000
    299      -0.3206      0.00000
    300      -0.3179      0.00000
    301      -0.2578      0.00000
    302      -0.2080      0.00000
    303      -0.1606      0.00000
    304      -0.0860      0.00000
    305      -0.0519      0.00000
    306       0.0008      0.00000
    307       0.0139      0.00000
    308       0.0670      0.00000
    309       0.1098      0.00000
    310       0.1583      0.00000
    311       0.2669      0.00000
    312       0.2939      0.00000
    313       0.3193      0.00000
    314       0.3766      0.00000
    315       0.4271      0.00000
    316       0.4377      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4731      2.00000
      2     -25.3088      2.00000
      3     -25.1958      2.00000
      4     -25.1427      2.00000
      5     -25.0433      2.00000
      6     -25.0026      2.00000
      7     -24.6706      2.00000
      8     -24.4784      2.00000
      9     -24.4004      2.00000
     10     -24.1828      2.00000
     11     -24.1008      2.00000
     12     -23.8350      2.00000
     13     -23.8094      2.00000
     14     -23.5123      2.00000
     15     -23.4907      2.00000
     16     -23.1917      2.00000
     17     -23.1768      2.00000
     18     -22.8659      2.00000
     19     -22.8655      2.00000
     20     -22.5496      2.00000
     21     -22.5448      2.00000
     22     -22.2292      2.00000
     23     -22.2283      2.00000
     24     -21.9107      2.00000
     25     -21.9097      2.00000
     26     -21.5928      2.00000
     27     -21.5905      2.00000
     28     -21.2753      2.00000
     29     -21.2711      2.00000
     30     -20.9569      2.00000
     31     -20.9526      2.00000
     32     -20.6458      2.00000
     33     -20.6267      2.00000
     34     -20.3231      2.00000
     35     -20.3135      2.00000
     36     -20.0231      2.00000
     37     -19.9760      2.00000
     38     -19.7246      2.00000
     39     -19.6344      2.00000
     40     -19.3942      2.00000
     41     -19.3571      2.00000
     42     -19.1850      2.00000
     43     -18.8500      2.00000
     44     -18.8339      2.00000
     45     -18.7963      2.00000
     46     -18.7520      2.00000
     47     -18.6803      2.00000
     48     -18.6354      2.00000
     49     -17.1675      2.00000
     50     -17.0573      2.00000
     51     -16.9624      2.00000
     52     -16.8810      2.00000
     53     -16.7665      2.00000
     54     -16.7347      2.00000
     55     -16.2690      2.00000
     56     -16.1584      2.00000
     57     -16.0385      2.00000
     58     -15.8830      2.00000
     59     -15.7709      2.00000
     60     -15.5396      2.00000
     61     -15.4704      2.00000
     62     -15.1944      2.00000
     63     -15.1606      2.00000
     64     -14.8771      2.00000
     65     -14.8509      2.00000
     66     -14.5476      2.00000
     67     -14.5431      2.00000
     68     -14.2304      2.00000
     69     -14.2223      2.00000
     70     -13.9100      2.00000
     71     -13.9064      2.00000
     72     -13.5903      2.00000
     73     -13.5891      2.00000
     74     -13.2718      2.00000
     75     -13.2705      2.00000
     76     -12.9543      2.00000
     77     -12.9510      2.00000
     78     -12.6359      2.00000
     79     -12.6324      2.00000
     80     -12.3234      2.00000
     81     -12.3079      2.00000
     82     -12.0017      2.00000
     83     -11.9937      2.00000
     84     -11.9583      2.00000
     85     -11.8325      2.00000
     86     -11.7663      2.00000
     87     -11.7171      2.00000
     88     -11.6980      2.00000
     89     -11.6589      2.00000
     90     -11.6562      2.00000
     91     -11.5721      2.00000
     92     -11.5306      2.00000
     93     -11.4624      2.00000
     94     -11.4253      2.00000
     95     -11.3947      2.00000
     96     -11.3922      2.00000
     97     -11.3219      2.00000
     98     -11.2627      2.00000
     99     -11.1711      2.00000
    100     -11.1375      2.00000
    101     -11.1073      2.00000
    102     -11.0629      2.00000
    103     -11.0423      2.00000
    104     -11.0263      2.00000
    105     -10.9820      2.00000
    106     -10.9466      2.00000
    107     -10.9075      2.00000
    108     -10.8452      2.00000
    109     -10.8352      2.00000
    110     -10.8238      2.00000
    111     -10.7958      2.00000
    112     -10.7012      2.00000
    113     -10.6456      2.00000
    114     -10.5783      2.00000
    115     -10.5354      2.00000
    116     -10.5093      2.00000
    117     -10.4495      2.00000
    118     -10.4367      2.00000
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    120     -10.3916      2.00000
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    124     -10.2241      2.00000
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    127     -10.1209      2.00000
    128     -10.1001      2.00000
    129     -10.0949      2.00000
    130     -10.0756      2.00000
    131     -10.0362      2.00000
    132      -9.9116      2.00000
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    134      -9.7920      2.00000
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    160      -8.4803      2.00000
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    170      -7.8740      2.00000
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    186      -7.0488      2.00000
    187      -7.0196      2.00000
    188      -6.9188      2.00000
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    190      -6.8877      2.00000
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    192      -6.7241      2.00000
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    204      -6.1102      2.00000
    205      -6.0321      2.00000
    206      -5.9673      2.00000
    207      -5.9419      2.00000
    208      -5.9276      2.00000
    209      -5.9085      2.00000
    210      -5.7975      2.00000
    211      -5.7233      2.00000
    212      -5.6681      2.00000
    213      -5.6417      2.00000
    214      -5.6173      2.00000
    215      -5.5751      2.00000
    216      -5.5621      2.00000
    217      -5.3760      2.00000
    218      -5.3276      2.00000
    219      -5.3019      2.00000
    220      -5.2734      2.00000
    221      -5.1232      2.00000
    222      -5.0734      2.00000
    223      -5.0351      2.00000
    224      -5.0017      2.00000
    225      -4.8536      2.00000
    226      -4.8230      2.00000
    227      -4.8032      2.00000
    228      -4.7617      2.00000
    229      -4.6675      2.00000
    230      -4.6564      2.00000
    231      -4.5890      2.00000
    232      -4.3987      2.00000
    233      -4.3595      2.00000
    234      -4.3547      2.00000
    235      -4.3129      2.00000
    236      -4.3044      2.00000
    237      -4.2779      2.00000
    238      -4.2549      2.00000
    239      -4.2152      2.00000
    240      -4.1960      0.98254
    241      -4.1624     -0.16494
    242      -4.0612      0.00000
    243      -3.9352      0.00000
    244      -3.7185      0.00000
    245      -3.5888      0.00000
    246      -3.4373      0.00000
    247      -3.3762      0.00000
    248      -3.2731      0.00000
    249      -3.2313      0.00000
    250      -3.1774      0.00000
    251      -3.0044      0.00000
    252      -2.9583      0.00000
    253      -2.8750      0.00000
    254      -2.8008      0.00000
    255      -2.6806      0.00000
    256      -2.6201      0.00000
    257      -2.4746      0.00000
    258      -2.4332      0.00000
    259      -2.3980      0.00000
    260      -2.3479      0.00000
    261      -2.2917      0.00000
    262      -2.2468      0.00000
    263      -2.2354      0.00000
    264      -2.1531      0.00000
    265      -2.1007      0.00000
    266      -2.0548      0.00000
    267      -2.0147      0.00000
    268      -1.9616      0.00000
    269      -1.9397      0.00000
    270      -1.8425      0.00000
    271      -1.7932      0.00000
    272      -1.7575      0.00000
    273      -1.7312      0.00000
    274      -1.6627      0.00000
    275      -1.6157      0.00000
    276      -1.5727      0.00000
    277      -1.4683      0.00000
    278      -1.4331      0.00000
    279      -1.3982      0.00000
    280      -1.3295      0.00000
    281      -1.3053      0.00000
    282      -1.2936      0.00000
    283      -1.1498      0.00000
    284      -1.1139      0.00000
    285      -1.0713      0.00000
    286      -1.0086      0.00000
    287      -0.9760      0.00000
    288      -0.8424      0.00000
    289      -0.8269      0.00000
    290      -0.7966      0.00000
    291      -0.7485      0.00000
    292      -0.6901      0.00000
    293      -0.6734      0.00000
    294      -0.6568      0.00000
    295      -0.5083      0.00000
    296      -0.4775      0.00000
    297      -0.4442      0.00000
    298      -0.3708      0.00000
    299      -0.3387      0.00000
    300      -0.3224      0.00000
    301      -0.1914      0.00000
    302      -0.1840      0.00000
    303      -0.1641      0.00000
    304      -0.1539      0.00000
    305      -0.0732      0.00000
    306      -0.0510      0.00000
    307      -0.0200      0.00000
    308       0.0552      0.00000
    309       0.1296      0.00000
    310       0.1594      0.00000
    311       0.1806      0.00000
    312       0.1964      0.00000
    313       0.2659      0.00000
    314       0.2842      0.00000
    315       0.2990      0.00000
    316       0.4474      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4634      2.00000
      2     -25.3069      2.00000
      3     -25.1894      2.00000
      4     -25.1311      2.00000
      5     -25.0493      2.00000
      6     -25.0043      2.00000
      7     -24.6658      2.00000
      8     -24.4767      2.00000
      9     -24.3964      2.00000
     10     -24.1802      2.00000
     11     -24.0982      2.00000
     12     -23.8324      2.00000
     13     -23.8066      2.00000
     14     -23.5098      2.00000
     15     -23.4878      2.00000
     16     -23.1890      2.00000
     17     -23.1741      2.00000
     18     -22.8632      2.00000
     19     -22.8628      2.00000
     20     -22.5469      2.00000
     21     -22.5421      2.00000
     22     -22.2265      2.00000
     23     -22.2256      2.00000
     24     -21.9080      2.00000
     25     -21.9070      2.00000
     26     -21.5901      2.00000
     27     -21.5878      2.00000
     28     -21.2726      2.00000
     29     -21.2684      2.00000
     30     -20.9542      2.00000
     31     -20.9499      2.00000
     32     -20.6431      2.00000
     33     -20.6239      2.00000
     34     -20.3205      2.00000
     35     -20.3107      2.00000
     36     -20.0204      2.00000
     37     -19.9733      2.00000
     38     -19.7222      2.00000
     39     -19.6311      2.00000
     40     -19.3912      2.00000
     41     -19.3547      2.00000
     42     -19.1831      2.00000
     43     -18.8402      2.00000
     44     -18.8268      2.00000
     45     -18.7867      2.00000
     46     -18.7646      2.00000
     47     -18.6847      2.00000
     48     -18.6390      2.00000
     49     -17.1629      2.00000
     50     -17.0524      2.00000
     51     -16.9550      2.00000
     52     -16.8724      2.00000
     53     -16.7708      2.00000
     54     -16.7247      2.00000
     55     -16.2660      2.00000
     56     -16.1562      2.00000
     57     -16.0359      2.00000
     58     -15.8789      2.00000
     59     -15.7689      2.00000
     60     -15.5367      2.00000
     61     -15.4679      2.00000
     62     -15.1918      2.00000
     63     -15.1581      2.00000
     64     -14.8744      2.00000
     65     -14.8484      2.00000
     66     -14.5452      2.00000
     67     -14.5405      2.00000
     68     -14.2279      2.00000
     69     -14.2197      2.00000
     70     -13.9075      2.00000
     71     -13.9038      2.00000
     72     -13.5880      2.00000
     73     -13.5862      2.00000
     74     -13.2695      2.00000
     75     -13.2676      2.00000
     76     -12.9518      2.00000
     77     -12.9484      2.00000
     78     -12.6335      2.00000
     79     -12.6298      2.00000
     80     -12.3208      2.00000
     81     -12.3054      2.00000
     82     -11.9993      2.00000
     83     -11.9911      2.00000
     84     -11.9663      2.00000
     85     -11.8911      2.00000
     86     -11.7915      2.00000
     87     -11.7753      2.00000
     88     -11.7650      2.00000
     89     -11.6953      2.00000
     90     -11.6565      2.00000
     91     -11.6329      2.00000
     92     -11.5862      2.00000
     93     -11.5504      2.00000
     94     -11.4497      2.00000
     95     -11.4140      2.00000
     96     -11.3919      2.00000
     97     -11.3196      2.00000
     98     -11.2578      2.00000
     99     -11.2131      2.00000
    100     -11.1347      2.00000
    101     -11.0970      2.00000
    102     -11.0600      2.00000
    103     -11.0402      2.00000
    104     -11.0226      2.00000
    105     -10.9918      2.00000
    106     -10.9859      2.00000
    107     -10.9309      2.00000
    108     -10.8940      2.00000
    109     -10.8345      2.00000
    110     -10.8317      2.00000
    111     -10.8073      2.00000
    112     -10.7224      2.00000
    113     -10.6789      2.00000
    114     -10.5910      2.00000
    115     -10.5356      2.00000
    116     -10.5288      2.00000
    117     -10.4816      2.00000
    118     -10.4437      2.00000
    119     -10.4399      2.00000
    120     -10.4019      2.00000
    121     -10.3567      2.00000
    122     -10.2627      2.00000
    123     -10.2525      2.00000
    124     -10.2247      2.00000
    125     -10.2154      2.00000
    126     -10.1417      2.00000
    127     -10.1366      2.00000
    128     -10.1250      2.00000
    129     -10.0916      2.00000
    130     -10.0782      2.00000
    131     -10.0494      2.00000
    132      -9.9362      2.00000
    133      -9.8955      2.00000
    134      -9.8200      2.00000
    135      -9.8164      2.00000
    136      -9.7649      2.00000
    137      -9.7321      2.00000
    138      -9.6171      2.00000
    139      -9.5790      2.00000
    140      -9.5008      2.00000
    141      -9.4929      2.00000
    142      -9.4497      2.00000
    143      -9.4154      2.00000
    144      -9.2980      2.00000
    145      -9.2614      2.00000
    146      -9.1803      2.00000
    147      -9.1770      2.00000
    148      -9.1308      2.00000
    149      -9.0973      2.00000
    150      -8.9794      2.00000
    151      -8.9427      2.00000
    152      -8.8621      2.00000
    153      -8.8585      2.00000
    154      -8.8129      2.00000
    155      -8.7791      2.00000
    156      -8.6609      2.00000
    157      -8.6244      2.00000
    158      -8.5435      2.00000
    159      -8.5402      2.00000
    160      -8.4945      2.00000
    161      -8.4607      2.00000
    162      -8.3424      2.00000
    163      -8.3059      2.00000
    164      -8.2249      2.00000
    165      -8.2218      2.00000
    166      -8.1760      2.00000
    167      -8.1422      2.00000
    168      -8.0240      2.00000
    169      -7.9872      2.00000
    170      -7.9064      2.00000
    171      -7.9033      2.00000
    172      -7.8575      2.00000
    173      -7.8237      2.00000
    174      -7.7057      2.00000
    175      -7.6691      2.00000
    176      -7.5882      2.00000
    177      -7.5844      2.00000
    178      -7.5390      2.00000
    179      -7.5052      2.00000
    180      -7.3879      2.00000
    181      -7.3492      2.00000
    182      -7.2696      2.00000
    183      -7.2662      2.00000
    184      -7.2205      2.00000
    185      -7.1866      2.00000
    186      -7.0727      2.00000
    187      -7.0271      2.00000
    188      -6.9526      2.00000
    189      -6.9463      2.00000
    190      -6.9017      2.00000
    191      -6.8678      2.00000
    192      -6.7530      2.00000
    193      -6.7166      2.00000
    194      -6.6365      2.00000
    195      -6.6254      2.00000
    196      -6.5841      2.00000
    197      -6.5500      2.00000
    198      -6.4563      2.00000
    199      -6.3639      2.00000
    200      -6.3157      2.00000
    201      -6.3097      2.00000
    202      -6.2640      2.00000
    203      -6.2260      2.00000
    204      -6.1310      2.00000
    205      -6.0382      2.00000
    206      -6.0127      2.00000
    207      -5.9740      2.00000
    208      -5.9334      2.00000
    209      -5.9016      2.00000
    210      -5.8117      2.00000
    211      -5.7525      2.00000
    212      -5.6886      2.00000
    213      -5.6629      2.00000
    214      -5.6207      2.00000
    215      -5.5924      2.00000
    216      -5.5658      2.00000
    217      -5.3891      2.00000
    218      -5.3682      2.00000
    219      -5.3209      2.00000
    220      -5.2815      2.00000
    221      -5.1547      2.00000
    222      -5.0979      2.00000
    223      -5.0754      2.00000
    224      -4.9916      2.00000
    225      -4.8879      2.00000
    226      -4.8391      2.00000
    227      -4.8107      2.00000
    228      -4.7314      2.00000
    229      -4.6998      2.00000
    230      -4.6195      2.00000
    231      -4.5446      2.00000
    232      -4.4225      2.00000
    233      -4.3631      2.00000
    234      -4.3496      2.00000
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    236      -4.2846      2.00000
    237      -4.2647      2.00000
    238      -4.2155      2.00000
    239      -4.2104      2.00000
    240      -4.2072      2.00000
    241      -4.1976      0.88345
    242      -3.9902      0.00000
    243      -3.9291      0.00000
    244      -3.8024      0.00000
    245      -3.5849      0.00000
    246      -3.5483      0.00000
    247      -3.4248      0.00000
    248      -3.2069      0.00000
    249      -3.1479      0.00000
    250      -3.0749      0.00000
    251      -3.0067      0.00000
    252      -2.9386      0.00000
    253      -2.7737      0.00000
    254      -2.6637      0.00000
    255      -2.6272      0.00000
    256      -2.5698      0.00000
    257      -2.5043      0.00000
    258      -2.3343      0.00000
    259      -2.2853      0.00000
    260      -2.2230      0.00000
    261      -2.2119      0.00000
    262      -2.1177      0.00000
    263      -2.0742      0.00000
    264      -1.9569      0.00000
    265      -1.9310      0.00000
    266      -1.8806      0.00000
    267      -1.8546      0.00000
    268      -1.7505      0.00000
    269      -1.6426      0.00000
    270      -1.6176      0.00000
    271      -1.6034      0.00000
    272      -1.5485      0.00000
    273      -1.5184      0.00000
    274      -1.4932      0.00000
    275      -1.4184      0.00000
    276      -1.3815      0.00000
    277      -1.3141      0.00000
    278      -1.2852      0.00000
    279      -1.2072      0.00000
    280      -1.1856      0.00000
    281      -1.0749      0.00000
    282      -0.9998      0.00000
    283      -0.9902      0.00000
    284      -0.9706      0.00000
    285      -0.8959      0.00000
    286      -0.8852      0.00000
    287      -0.8680      0.00000
    288      -0.8219      0.00000
    289      -0.7574      0.00000
    290      -0.6724      0.00000
    291      -0.6534      0.00000
    292      -0.6501      0.00000
    293      -0.5723      0.00000
    294      -0.5486      0.00000
    295      -0.4793      0.00000
    296      -0.4476      0.00000
    297      -0.3863      0.00000
    298      -0.3523      0.00000
    299      -0.3344      0.00000
    300      -0.2530      0.00000
    301      -0.2366      0.00000
    302      -0.2275      0.00000
    303      -0.1487      0.00000
    304      -0.0704      0.00000
    305      -0.0342      0.00000
    306      -0.0160      0.00000
    307       0.0096      0.00000
    308       0.0640      0.00000
    309       0.0745      0.00000
    310       0.0959      0.00000
    311       0.2150      0.00000
    312       0.2683      0.00000
    313       0.2859      0.00000
    314       0.3027      0.00000
    315       0.3731      0.00000
    316       0.3944      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4634      2.00000
      2     -25.3069      2.00000
      3     -25.1894      2.00000
      4     -25.1311      2.00000
      5     -25.0493      2.00000
      6     -25.0043      2.00000
      7     -24.6658      2.00000
      8     -24.4767      2.00000
      9     -24.3964      2.00000
     10     -24.1802      2.00000
     11     -24.0982      2.00000
     12     -23.8324      2.00000
     13     -23.8066      2.00000
     14     -23.5098      2.00000
     15     -23.4878      2.00000
     16     -23.1890      2.00000
     17     -23.1741      2.00000
     18     -22.8632      2.00000
     19     -22.8628      2.00000
     20     -22.5469      2.00000
     21     -22.5421      2.00000
     22     -22.2265      2.00000
     23     -22.2256      2.00000
     24     -21.9080      2.00000
     25     -21.9070      2.00000
     26     -21.5901      2.00000
     27     -21.5878      2.00000
     28     -21.2726      2.00000
     29     -21.2684      2.00000
     30     -20.9542      2.00000
     31     -20.9499      2.00000
     32     -20.6431      2.00000
     33     -20.6239      2.00000
     34     -20.3205      2.00000
     35     -20.3107      2.00000
     36     -20.0204      2.00000
     37     -19.9733      2.00000
     38     -19.7222      2.00000
     39     -19.6311      2.00000
     40     -19.3912      2.00000
     41     -19.3547      2.00000
     42     -19.1831      2.00000
     43     -18.8402      2.00000
     44     -18.8268      2.00000
     45     -18.7867      2.00000
     46     -18.7646      2.00000
     47     -18.6847      2.00000
     48     -18.6390      2.00000
     49     -17.1629      2.00000
     50     -17.0526      2.00000
     51     -16.9547      2.00000
     52     -16.8725      2.00000
     53     -16.7707      2.00000
     54     -16.7248      2.00000
     55     -16.2660      2.00000
     56     -16.1562      2.00000
     57     -16.0359      2.00000
     58     -15.8789      2.00000
     59     -15.7688      2.00000
     60     -15.5367      2.00000
     61     -15.4679      2.00000
     62     -15.1918      2.00000
     63     -15.1581      2.00000
     64     -14.8744      2.00000
     65     -14.8484      2.00000
     66     -14.5451      2.00000
     67     -14.5405      2.00000
     68     -14.2279      2.00000
     69     -14.2198      2.00000
     70     -13.9075      2.00000
     71     -13.9038      2.00000
     72     -13.5879      2.00000
     73     -13.5863      2.00000
     74     -13.2694      2.00000
     75     -13.2678      2.00000
     76     -12.9518      2.00000
     77     -12.9484      2.00000
     78     -12.6334      2.00000
     79     -12.6298      2.00000
     80     -12.3208      2.00000
     81     -12.3054      2.00000
     82     -11.9992      2.00000
     83     -11.9912      2.00000
     84     -11.9659      2.00000
     85     -11.8919      2.00000
     86     -11.8001      2.00000
     87     -11.7784      2.00000
     88     -11.7660      2.00000
     89     -11.6953      2.00000
     90     -11.6566      2.00000
     91     -11.6249      2.00000
     92     -11.5889      2.00000
     93     -11.5328      2.00000
     94     -11.4490      2.00000
     95     -11.3934      2.00000
     96     -11.3919      2.00000
     97     -11.3196      2.00000
     98     -11.3055      2.00000
     99     -11.1970      2.00000
    100     -11.1495      2.00000
    101     -11.0794      2.00000
    102     -11.0600      2.00000
    103     -11.0403      2.00000
    104     -11.0256      2.00000
    105     -11.0033      2.00000
    106     -10.9816      2.00000
    107     -10.9256      2.00000
    108     -10.8912      2.00000
    109     -10.8340      2.00000
    110     -10.8317      2.00000
    111     -10.8047      2.00000
    112     -10.7277      2.00000
    113     -10.6795      2.00000
    114     -10.5893      2.00000
    115     -10.5355      2.00000
    116     -10.5304      2.00000
    117     -10.4712      2.00000
    118     -10.4456      2.00000
    119     -10.4438      2.00000
    120     -10.3990      2.00000
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    122     -10.2594      2.00000
    123     -10.2523      2.00000
    124     -10.2246      2.00000
    125     -10.2168      2.00000
    126     -10.1418      2.00000
    127     -10.1371      2.00000
    128     -10.1221      2.00000
    129     -10.0912      2.00000
    130     -10.0791      2.00000
    131     -10.0538      2.00000
    132      -9.9316      2.00000
    133      -9.8980      2.00000
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    135      -9.8153      2.00000
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    150      -8.9745      2.00000
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    160      -8.4919      2.00000
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    169      -7.9905      2.00000
    170      -7.9056      2.00000
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    172      -7.8549      2.00000
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    174      -7.7009      2.00000
    175      -7.6724      2.00000
    176      -7.5874      2.00000
    177      -7.5842      2.00000
    178      -7.5364      2.00000
    179      -7.5104      2.00000
    180      -7.3832      2.00000
    181      -7.3523      2.00000
    182      -7.2689      2.00000
    183      -7.2658      2.00000
    184      -7.2180      2.00000
    185      -7.1917      2.00000
    186      -7.0688      2.00000
    187      -7.0295      2.00000
    188      -6.9515      2.00000
    189      -6.9464      2.00000
    190      -6.8991      2.00000
    191      -6.8730      2.00000
    192      -6.7482      2.00000
    193      -6.7198      2.00000
    194      -6.6360      2.00000
    195      -6.6249      2.00000
    196      -6.5817      2.00000
    197      -6.5551      2.00000
    198      -6.4540      2.00000
    199      -6.3652      2.00000
    200      -6.3137      2.00000
    201      -6.3096      2.00000
    202      -6.2623      2.00000
    203      -6.2307      2.00000
    204      -6.1293      2.00000
    205      -6.0387      2.00000
    206      -6.0093      2.00000
    207      -5.9754      2.00000
    208      -5.9315      2.00000
    209      -5.9073      2.00000
    210      -5.8085      2.00000
    211      -5.7533      2.00000
    212      -5.6890      2.00000
    213      -5.6589      2.00000
    214      -5.6229      2.00000
    215      -5.5953      2.00000
    216      -5.5653      2.00000
    217      -5.3898      2.00000
    218      -5.3595      2.00000
    219      -5.3260      2.00000
    220      -5.2852      2.00000
    221      -5.1556      2.00000
    222      -5.0918      2.00000
    223      -5.0802      2.00000
    224      -4.9845      2.00000
    225      -4.8897      2.00000
    226      -4.8467      2.00000
    227      -4.8057      2.00000
    228      -4.7315      2.00000
    229      -4.7012      2.00000
    230      -4.6226      2.00000
    231      -4.5439      2.00000
    232      -4.4210      2.00000
    233      -4.3634      2.00000
    234      -4.3505      2.00000
    235      -4.2944      2.00000
    236      -4.2828      2.00000
    237      -4.2645      2.00000
    238      -4.2268      2.00000
    239      -4.2179      2.00000
    240      -4.2000      2.06728
    241      -4.1949     -0.11726
    242      -4.0077      0.00000
    243      -3.9010      0.00000
    244      -3.7808      0.00000
    245      -3.6201      0.00000
    246      -3.5185      0.00000
    247      -3.4524      0.00000
    248      -3.2133      0.00000
    249      -3.1367      0.00000
    250      -3.0913      0.00000
    251      -3.0177      0.00000
    252      -2.9101      0.00000
    253      -2.7387      0.00000
    254      -2.6996      0.00000
    255      -2.6312      0.00000
    256      -2.5454      0.00000
    257      -2.4968      0.00000
    258      -2.3366      0.00000
    259      -2.3031      0.00000
    260      -2.2625      0.00000
    261      -2.2003      0.00000
    262      -2.1583      0.00000
    263      -2.0039      0.00000
    264      -1.9639      0.00000
    265      -1.9456      0.00000
    266      -1.8761      0.00000
    267      -1.8354      0.00000
    268      -1.7187      0.00000
    269      -1.6442      0.00000
    270      -1.6370      0.00000
    271      -1.6036      0.00000
    272      -1.5300      0.00000
    273      -1.5053      0.00000
    274      -1.4874      0.00000
    275      -1.4124      0.00000
    276      -1.3659      0.00000
    277      -1.3163      0.00000
    278      -1.3032      0.00000
    279      -1.2127      0.00000
    280      -1.1918      0.00000
    281      -1.1802      0.00000
    282      -1.0488      0.00000
    283      -0.9964      0.00000
    284      -0.9854      0.00000
    285      -0.9657      0.00000
    286      -0.8810      0.00000
    287      -0.8640      0.00000
    288      -0.8297      0.00000
    289      -0.7241      0.00000
    290      -0.6768      0.00000
    291      -0.6663      0.00000
    292      -0.5576      0.00000
    293      -0.5441      0.00000
    294      -0.5233      0.00000
    295      -0.4743      0.00000
    296      -0.3874      0.00000
    297      -0.3582      0.00000
    298      -0.3493      0.00000
    299      -0.3364      0.00000
    300      -0.2447      0.00000
    301      -0.2383      0.00000
    302      -0.2205      0.00000
    303      -0.1021      0.00000
    304      -0.0512      0.00000
    305      -0.0390      0.00000
    306      -0.0292      0.00000
    307       0.0306      0.00000
    308       0.0751      0.00000
    309       0.0959      0.00000
    310       0.1057      0.00000
    311       0.1956      0.00000
    312       0.2297      0.00000
    313       0.2793      0.00000
    314       0.2881      0.00000
    315       0.3692      0.00000
    316       0.3981      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4634      2.00000
      2     -25.3069      2.00000
      3     -25.1894      2.00000
      4     -25.1311      2.00000
      5     -25.0493      2.00000
      6     -25.0043      2.00000
      7     -24.6658      2.00000
      8     -24.4767      2.00000
      9     -24.3964      2.00000
     10     -24.1802      2.00000
     11     -24.0982      2.00000
     12     -23.8324      2.00000
     13     -23.8066      2.00000
     14     -23.5098      2.00000
     15     -23.4878      2.00000
     16     -23.1890      2.00000
     17     -23.1741      2.00000
     18     -22.8632      2.00000
     19     -22.8628      2.00000
     20     -22.5469      2.00000
     21     -22.5421      2.00000
     22     -22.2265      2.00000
     23     -22.2256      2.00000
     24     -21.9080      2.00000
     25     -21.9070      2.00000
     26     -21.5901      2.00000
     27     -21.5878      2.00000
     28     -21.2726      2.00000
     29     -21.2684      2.00000
     30     -20.9542      2.00000
     31     -20.9499      2.00000
     32     -20.6431      2.00000
     33     -20.6239      2.00000
     34     -20.3205      2.00000
     35     -20.3107      2.00000
     36     -20.0204      2.00000
     37     -19.9733      2.00000
     38     -19.7222      2.00000
     39     -19.6311      2.00000
     40     -19.3912      2.00000
     41     -19.3547      2.00000
     42     -19.1831      2.00000
     43     -18.8401      2.00000
     44     -18.8269      2.00000
     45     -18.7866      2.00000
     46     -18.7646      2.00000
     47     -18.6847      2.00000
     48     -18.6390      2.00000
     49     -17.1629      2.00000
     50     -17.0528      2.00000
     51     -16.9542      2.00000
     52     -16.8728      2.00000
     53     -16.7705      2.00000
     54     -16.7250      2.00000
     55     -16.2660      2.00000
     56     -16.1562      2.00000
     57     -16.0358      2.00000
     58     -15.8789      2.00000
     59     -15.7688      2.00000
     60     -15.5367      2.00000
     61     -15.4679      2.00000
     62     -15.1918      2.00000
     63     -15.1581      2.00000
     64     -14.8744      2.00000
     65     -14.8484      2.00000
     66     -14.5450      2.00000
     67     -14.5406      2.00000
     68     -14.2278      2.00000
     69     -14.2198      2.00000
     70     -13.9074      2.00000
     71     -13.9040      2.00000
     72     -13.5876      2.00000
     73     -13.5867      2.00000
     74     -13.2691      2.00000
     75     -13.2681      2.00000
     76     -12.9517      2.00000
     77     -12.9485      2.00000
     78     -12.6333      2.00000
     79     -12.6299      2.00000
     80     -12.3208      2.00000
     81     -12.3054      2.00000
     82     -11.9992      2.00000
     83     -11.9912      2.00000
     84     -11.9652      2.00000
     85     -11.8932      2.00000
     86     -11.8115      2.00000
     87     -11.7839      2.00000
     88     -11.7670      2.00000
     89     -11.6953      2.00000
     90     -11.6566      2.00000
     91     -11.6199      2.00000
     92     -11.5892      2.00000
     93     -11.4860      2.00000
     94     -11.4448      2.00000
     95     -11.3961      2.00000
     96     -11.3919      2.00000
     97     -11.3207      2.00000
     98     -11.3196      2.00000
     99     -11.2471      2.00000
    100     -11.1244      2.00000
    101     -11.0703      2.00000
    102     -11.0600      2.00000
    103     -11.0403      2.00000
    104     -11.0343      2.00000
    105     -11.0069      2.00000
    106     -10.9846      2.00000
    107     -10.9165      2.00000
    108     -10.8897      2.00000
    109     -10.8317      2.00000
    110     -10.8285      2.00000
    111     -10.8033      2.00000
    112     -10.7356      2.00000
    113     -10.6809      2.00000
    114     -10.5882      2.00000
    115     -10.5354      2.00000
    116     -10.5297      2.00000
    117     -10.4597      2.00000
    118     -10.4459      2.00000
    119     -10.4440      2.00000
    120     -10.4016      2.00000
    121     -10.3730      2.00000
    122     -10.2559      2.00000
    123     -10.2521      2.00000
    124     -10.2246      2.00000
    125     -10.2188      2.00000
    126     -10.1415      2.00000
    127     -10.1380      2.00000
    128     -10.1159      2.00000
    129     -10.0905      2.00000
    130     -10.0822      2.00000
    131     -10.0601      2.00000
    132      -9.9247      2.00000
    133      -9.9025      2.00000
    134      -9.8209      2.00000
    135      -9.8079      2.00000
    136      -9.7639      2.00000
    137      -9.7428      2.00000
    138      -9.6048      2.00000
    139      -9.5885      2.00000
    140      -9.4967      2.00000
    141      -9.4933      2.00000
    142      -9.4406      2.00000
    143      -9.4311      2.00000
    144      -9.2834      2.00000
    145      -9.2731      2.00000
    146      -9.1793      2.00000
    147      -9.1739      2.00000
    148      -9.1230      2.00000
    149      -9.1123      2.00000
    150      -8.9648      2.00000
    151      -8.9542      2.00000
    152      -8.8592      2.00000
    153      -8.8576      2.00000
    154      -8.8041      2.00000
    155      -8.7945      2.00000
    156      -8.6462      2.00000
    157      -8.6362      2.00000
    158      -8.5406      2.00000
    159      -8.5393      2.00000
    160      -8.4856      2.00000
    161      -8.4763      2.00000
    162      -8.3276      2.00000
    163      -8.3176      2.00000
    164      -8.2220      2.00000
    165      -8.2209      2.00000
    166      -8.1671      2.00000
    167      -8.1578      2.00000
    168      -8.0097      2.00000
    169      -7.9986      2.00000
    170      -7.9034      2.00000
    171      -7.9025      2.00000
    172      -7.8486      2.00000
    173      -7.8393      2.00000
    174      -7.6913      2.00000
    175      -7.6805      2.00000
    176      -7.5854      2.00000
    177      -7.5835      2.00000
    178      -7.5301      2.00000
    179      -7.5208      2.00000
    180      -7.3751      2.00000
    181      -7.3591      2.00000
    182      -7.2672      2.00000
    183      -7.2647      2.00000
    184      -7.2118      2.00000
    185      -7.2020      2.00000
    186      -7.0630      2.00000
    187      -7.0339      2.00000
    188      -6.9491      2.00000
    189      -6.9459      2.00000
    190      -6.8929      2.00000
    191      -6.8835      2.00000
    192      -6.7392      2.00000
    193      -6.7272      2.00000
    194      -6.6347      2.00000
    195      -6.6236      2.00000
    196      -6.5763      2.00000
    197      -6.5646      2.00000
    198      -6.4511      2.00000
    199      -6.3676      2.00000
    200      -6.3118      2.00000
    201      -6.3068      2.00000
    202      -6.2593      2.00000
    203      -6.2389      2.00000
    204      -6.1278      2.00000
    205      -6.0390      2.00000
    206      -6.0040      2.00000
    207      -5.9763      2.00000
    208      -5.9272      2.00000
    209      -5.9180      2.00000
    210      -5.8043      2.00000
    211      -5.7545      2.00000
    212      -5.6890      2.00000
    213      -5.6504      2.00000
    214      -5.6290      2.00000
    215      -5.5983      2.00000
    216      -5.5660      2.00000
    217      -5.3879      2.00000
    218      -5.3461      2.00000
    219      -5.3348      2.00000
    220      -5.2925      2.00000
    221      -5.1557      2.00000
    222      -5.0946      2.00000
    223      -5.0764      2.00000
    224      -4.9726      2.00000
    225      -4.8918      2.00000
    226      -4.8603      2.00000
    227      -4.7926      2.00000
    228      -4.7461      2.00000
    229      -4.6927      2.00000
    230      -4.6293      2.00000
    231      -4.5428      2.00000
    232      -4.4183      2.00000
    233      -4.3646      2.00000
    234      -4.3515      2.00000
    235      -4.2914      2.00000
    236      -4.2790      2.00000
    237      -4.2641      2.00000
    238      -4.2385      2.00000
    239      -4.2290      2.00000
    240      -4.1970      1.35512
    241      -4.1894      0.00000
    242      -4.0271      0.00000
    243      -3.8542      0.00000
    244      -3.7530      0.00000
    245      -3.6545      0.00000
    246      -3.5026      0.00000
    247      -3.4864      0.00000
    248      -3.2225      0.00000
    249      -3.1528      0.00000
    250      -3.0832      0.00000
    251      -3.0294      0.00000
    252      -2.8501      0.00000
    253      -2.7774      0.00000
    254      -2.6652      0.00000
    255      -2.6367      0.00000
    256      -2.5176      0.00000
    257      -2.4756      0.00000
    258      -2.3916      0.00000
    259      -2.3260      0.00000
    260      -2.2914      0.00000
    261      -2.2201      0.00000
    262      -2.1387      0.00000
    263      -1.9887      0.00000
    264      -1.9631      0.00000
    265      -1.9183      0.00000
    266      -1.8773      0.00000
    267      -1.8112      0.00000
    268      -1.6775      0.00000
    269      -1.6451      0.00000
    270      -1.6289      0.00000
    271      -1.5798      0.00000
    272      -1.5158      0.00000
    273      -1.5086      0.00000
    274      -1.4554      0.00000
    275      -1.4360      0.00000
    276      -1.3996      0.00000
    277      -1.3285      0.00000
    278      -1.3176      0.00000
    279      -1.3045      0.00000
    280      -1.1942      0.00000
    281      -1.1777      0.00000
    282      -1.1693      0.00000
    283      -1.0021      0.00000
    284      -0.9947      0.00000
    285      -0.9452      0.00000
    286      -0.8727      0.00000
    287      -0.8609      0.00000
    288      -0.8097      0.00000
    289      -0.7750      0.00000
    290      -0.6805      0.00000
    291      -0.6761      0.00000
    292      -0.5723      0.00000
    293      -0.5458      0.00000
    294      -0.5401      0.00000
    295      -0.4215      0.00000
    296      -0.3618      0.00000
    297      -0.3587      0.00000
    298      -0.2814      0.00000
    299      -0.2322      0.00000
    300      -0.2288      0.00000
    301      -0.2193      0.00000
    302      -0.1224      0.00000
    303      -0.0650      0.00000
    304      -0.0420      0.00000
    305      -0.0400      0.00000
    306       0.0004      0.00000
    307       0.0656      0.00000
    308       0.0896      0.00000
    309       0.0964      0.00000
    310       0.1357      0.00000
    311       0.1551      0.00000
    312       0.2285      0.00000
    313       0.2761      0.00000
    314       0.2782      0.00000
    315       0.3043      0.00000
    316       0.4090      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
 10.498  13.968  -0.000  -0.002   0.001   0.000   0.012  -0.006
 13.968  18.582  -0.000  -0.003   0.002   0.000   0.016  -0.008
 -0.000  -0.000  -4.574   0.000  -0.000   8.946  -0.000   0.000
 -0.002  -0.003   0.000  -4.604   0.010  -0.000   8.993  -0.016
  0.001   0.002  -0.000   0.010  -4.577   0.000  -0.016   8.951
  0.000   0.000   8.946  -0.000   0.000 -19.647   0.000  -0.000
  0.012   0.016  -0.000   8.993  -0.016   0.000 -19.717   0.024
 -0.006  -0.008   0.000  -0.016   8.951  -0.000   0.024 -19.653
 total augmentation occupancy for first ion, spin component:            1
  8.623  -3.878   0.000  -1.114   0.408   0.000  -0.208   0.075
 -3.878   1.863   0.000   0.684  -0.257   0.000   0.126  -0.045
  0.000   0.000   1.213   0.000   0.000   0.073   0.000   0.000
 -1.114   0.684   0.000   2.190  -0.348   0.000   0.228  -0.054
  0.408  -0.257   0.000  -0.348   1.345   0.000  -0.054   0.092
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.208   0.126   0.000   0.228  -0.054   0.000   0.027  -0.008
  0.075  -0.045   0.000  -0.054   0.092   0.000  -0.008   0.007


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


    CHARGE:  cpu time      2.3979: real time      2.4244
    FORLOC:  cpu time      0.3314: real time      0.3335
    FORNL :  cpu time     79.0091: real time     79.6114
    STRESS:  cpu time     63.8654: real time     64.4464
    FORCOR:  cpu time      0.6019: real time      0.6060
    FORHAR:  cpu time      0.4200: real time      0.4232
    MIXING:  cpu time      0.0348: real time      0.0351
    OFIELD:  cpu time      0.0002: real time      0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -9.27153

 E6    (eV) :    -6.9306
 E8    (eV) :    -2.3409
 % E8        : 25.25
    FORVDW:  cpu time      1.7806: real time      1.7948

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   226.75685   226.75685   226.75685
  Ewald  677318.86025676610.18546************     0.00000     0.00000 -4598.97467
  Hartree684496.95595684754.23696************     0.00000    -0.00000 -1343.63695
  E(xc)   -1870.51723 -1877.20282 -1815.79689    -0.00000    -0.00000   -22.06119
  Local  ************************************    -0.00000     0.00000  5423.79993
  n-local  -693.44103  -665.64206  -895.40681    -0.26222    -0.01826    81.11658
  augment    27.07149    27.42296    25.68337    -0.00000    -0.00000     0.54571
  Kinetic  8235.48806  8396.48682  7105.14054     1.17423     0.13720   454.18897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.65958   -11.61510    -9.92386    -0.00000     0.00000    -0.46172
  -------------------------------------------------------------------------------------
  Total       0.56415    -0.43049    14.07494     0.00000     0.00000    -5.48334
  in kB       0.19981    -0.15247     4.98494     0.00000     0.00000    -1.94204
  external pressure =        1.68 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     4523.73
      direct lattice vectors                 reciprocal lattice vectors
    12.781819049  0.000000000  0.000000000     0.078236126 -0.000000000  0.027555662
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001 -0.000000000
   -26.206615741  0.000000000 74.405908320     0.000000000  0.000000000  0.013439793

  length of vectors
    12.781819049  4.756604528 78.886157858     0.082947006  0.210234001  0.013439793


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.163E+02 0.120E-12 -.155E+04   -.184E+02 0.862E-15 0.155E+04   0.175E+01 0.000E+00 -.359E+01   0.943E-03 0.166E-13 -.204E-01
   0.515E+02 0.233E-15 0.916E+03   -.535E+02 0.149E-14 -.910E+03   0.210E+01 0.000E+00 -.580E+01   -.530E-02 -.240E-13 -.345E-01
   0.465E+02 -.147E-12 0.642E+03   -.485E+02 0.466E-14 -.636E+03   0.206E+01 0.000E+00 -.577E+01   -.853E-03 0.411E-14 -.373E-01
   0.451E+02 0.631E-13 0.774E+03   -.470E+02 0.176E-14 -.768E+03   0.206E+01 0.000E+00 -.578E+01   0.226E-02 -.152E-13 -.361E-01
   0.442E+02 -.474E-12 0.506E+03   -.461E+02 0.240E-14 -.500E+03   0.205E+01 0.000E+00 -.574E+01   0.894E-03 -.739E-14 -.390E-01
   0.621E+02 -.971E-13 -.142E+04   -.636E+02 0.146E-15 0.142E+04   0.146E+01 0.000E+00 -.414E+01   0.452E-02 0.138E-13 -.306E-01
   0.427E+02 -.820E-13 0.642E+03   -.446E+02 0.258E-14 -.636E+03   0.204E+01 0.000E+00 -.571E+01   0.997E-03 -.122E-14 -.404E-01
   0.442E+02 0.194E-11 0.371E+03   -.462E+02 0.325E-14 -.365E+03   0.205E+01 0.000E+00 -.573E+01   -.564E-05 -.385E-14 -.400E-01
   0.476E+02 0.603E-12 -.986E+03   -.495E+02 0.771E-15 0.992E+03   0.202E+01 0.000E+00 -.566E+01   0.775E-03 0.178E-13 -.367E-01
   0.451E+02 0.118E-12 0.507E+03   -.470E+02 0.200E-14 -.502E+03   0.205E+01 0.000E+00 -.574E+01   -.903E-03 0.552E-14 -.394E-01
   0.448E+02 -.279E-12 0.236E+03   -.468E+02 0.267E-14 -.230E+03   0.205E+01 0.000E+00 -.574E+01   -.250E-03 0.878E-14 -.398E-01
   0.450E+02 0.131E-12 0.371E+03   -.469E+02 0.154E-14 -.365E+03   0.205E+01 0.000E+00 -.575E+01   0.150E-04 -.447E-14 -.391E-01
   0.446E+02 0.958E-12 0.997E+02   -.466E+02 0.283E-14 -.938E+02   0.205E+01 0.000E+00 -.574E+01   0.678E-04 0.255E-14 -.400E-01
   0.332E+02 -.321E-11 -.126E+04   -.351E+02 0.284E-14 0.126E+04   0.207E+01 0.000E+00 -.571E+01   -.204E-02 0.112E-13 -.367E-01
   0.451E+02 0.516E-13 -.714E+03   -.471E+02 0.192E-14 0.720E+03   0.204E+01 0.000E+00 -.572E+01   0.229E-03 0.160E-13 -.387E-01
   0.417E+02 0.493E-13 -.984E+03   -.437E+02 0.274E-14 0.990E+03   0.207E+01 0.000E+00 -.578E+01   -.808E-03 0.109E-13 -.372E-01
   0.446E+02 0.413E-11 -.357E+02   -.465E+02 0.154E-14 0.417E+02   0.205E+01 0.000E+00 -.573E+01   0.751E-04 0.193E-14 -.403E-01
   0.446E+02 0.535E-13 0.100E+03   -.465E+02 0.435E-14 -.941E+02   0.205E+01 0.000E+00 -.573E+01   -.679E-04 0.256E-14 -.402E-01
   0.446E+02 -.231E-12 -.171E+03   -.466E+02 0.121E-14 0.177E+03   0.205E+01 0.000E+00 -.574E+01   -.562E-04 0.141E-15 -.403E-01
   0.447E+02 -.724E-14 -.357E+02   -.466E+02 0.245E-14 0.416E+02   0.205E+01 0.000E+00 -.574E+01   -.775E-04 -.103E-13 -.403E-01
   0.445E+02 -.134E-11 -.307E+03   -.464E+02 0.175E-14 0.313E+03   0.205E+01 0.000E+00 -.574E+01   -.379E-04 0.364E-14 -.402E-01
   0.447E+02 -.173E-11 -.111E+04   -.466E+02 0.292E-16 0.112E+04   0.205E+01 0.000E+00 -.576E+01   -.777E-03 0.128E-13 -.347E-01
   0.455E+02 0.181E-12 -.848E+03   -.474E+02 0.252E-14 0.854E+03   0.205E+01 0.000E+00 -.576E+01   0.501E-05 0.921E-14 -.374E-01
   0.446E+02 0.200E-13 -.171E+03   -.465E+02 0.331E-14 0.177E+03   0.205E+01 0.000E+00 -.574E+01   0.543E-04 0.400E-14 -.403E-01
   0.446E+02 -.305E-11 -.443E+03   -.466E+02 0.308E-14 0.449E+03   0.205E+01 0.000E+00 -.573E+01   0.996E-04 0.451E-14 -.399E-01
   0.441E+02 -.362E-11 -.713E+03   -.460E+02 0.215E-14 0.719E+03   0.206E+01 0.000E+00 -.575E+01   -.197E-03 -.424E-15 -.386E-01
   0.446E+02 0.228E-13 -.442E+03   -.465E+02 0.311E-14 0.448E+03   0.205E+01 0.000E+00 -.574E+01   -.766E-04 -.181E-14 -.398E-01
   0.447E+02 0.218E-14 -.307E+03   -.466E+02 0.247E-14 0.313E+03   0.205E+01 0.000E+00 -.573E+01   0.502E-04 -.127E-14 -.402E-01
   0.450E+02 -.425E-13 -.578E+03   -.469E+02 0.471E-14 0.584E+03   0.205E+01 0.000E+00 -.573E+01   0.448E-04 0.552E-14 -.393E-01
   0.444E+02 0.434E-13 0.235E+03   -.463E+02 0.366E-14 -.229E+03   0.205E+01 0.000E+00 -.573E+01   0.250E-03 0.822E-14 -.400E-01
   0.442E+02 0.482E-13 -.578E+03   -.462E+02 0.286E-14 0.584E+03   0.205E+01 0.000E+00 -.574E+01   -.184E-04 0.894E-14 -.394E-01
   0.446E+02 -.115E-12 -.113E+04   -.466E+02 0.255E-14 0.113E+04   0.204E+01 0.000E+00 -.565E+01   0.113E-02 0.174E-13 -.377E-01
   0.606E+02 -.350E-11 0.120E+04   -.625E+02 0.359E-14 -.120E+04   0.171E+01 0.000E+00 -.552E+01   -.117E-01 -.969E-14 -.242E-01
   0.530E+02 -.193E-12 0.104E+04   -.550E+02 0.756E-15 -.103E+04   0.210E+01 0.000E+00 -.586E+01   0.316E-02 -.173E-13 -.262E-01
   0.576E+01 -.354E-12 0.130E+04   -.824E+01 -.696E-15 -.130E+04   0.195E+01 0.000E+00 -.535E+01   0.128E-01 -.175E-13 -.389E-01
   0.930E+02 0.834E-13 -.162E+04   -.944E+02 0.274E-15 0.163E+04   0.954E+00 0.000E+00 -.316E+01   0.539E-02 0.235E-13 -.606E-02
   0.315E+02 -.190E-13 0.117E+04   -.335E+02 0.311E-14 -.116E+04   0.202E+01 0.000E+00 -.576E+01   0.158E-01 -.236E-13 -.311E-01
   0.345E+02 0.120E-12 -.137E+04   -.365E+02 0.215E-14 0.138E+04   0.213E+01 0.000E+00 -.594E+01   -.465E-02 0.330E-14 -.298E-01
   0.383E+02 0.210E-12 0.910E+03   -.402E+02 0.359E-14 -.904E+03   0.204E+01 0.000E+00 -.573E+01   0.555E-02 -.197E-13 -.399E-01
   0.437E+02 0.349E-11 -.850E+03   -.456E+02 0.465E-14 0.856E+03   0.205E+01 0.000E+00 -.573E+01   0.175E-04 0.957E-14 -.383E-01
   0.868E+02 -.630E-13 0.130E+04   -.887E+02 0.297E-14 -.129E+04   0.162E+01 0.000E+00 -.591E+01   -.260E-02 -.187E-13 -.225E-02
   0.441E+02 0.500E-11 0.782E+03   -.460E+02 0.386E-14 -.776E+03   0.204E+01 0.000E+00 -.570E+01   -.243E-02 -.114E-13 -.407E-01
   0.435E+02 0.436E-13 0.136E+04   -.460E+02 0.197E-14 -.136E+04   0.190E+01 0.000E+00 -.558E+01   0.182E-01 -.240E-13 -.498E-02
   0.691E+02 -.228E-11 -.151E+04   -.706E+02 0.120E-14 0.151E+04   0.157E+01 0.000E+00 -.446E+01   -.205E-03 0.915E-14 -.194E-01
   0.547E+02 0.102E-12 -.125E+04   -.567E+02 0.323E-14 0.126E+04   0.206E+01 0.000E+00 -.584E+01   0.184E-02 0.161E-13 -.326E-01
   0.332E+02 0.187E-15 0.106E+04   -.353E+02 0.388E-14 -.105E+04   0.205E+01 0.000E+00 -.537E+01   0.859E-03 -.232E-13 -.475E-01
   0.570E+02 -.173E-12 -.165E+04   -.588E+02 0.328E-15 0.166E+04   0.101E+01 0.000E+00 -.283E+01   -.474E-02 0.198E-13 0.598E-02
   -.588E+01 0.215E-11 -.161E+04   0.362E+01 0.166E-14 0.162E+04   0.185E+01 0.000E+00 -.381E+01   -.585E-02 0.163E-13 -.624E-02
   0.113E+02 -.179E-13 -.237E+03   -.132E+02 -.965E-15 0.243E+03   0.200E+01 0.000E+00 -.566E+01   0.268E-04 0.436E-14 -.910E-02
   0.109E+02 0.329E-13 -.136E+03   -.128E+02 -.153E-14 0.141E+03   0.200E+01 0.000E+00 -.566E+01   -.279E-04 0.917E-15 -.983E-02
   0.109E+02 0.179E-13 -.502E+00   -.128E+02 -.799E-15 0.596E+01   0.200E+01 0.000E+00 -.566E+01   -.529E-05 0.186E-15 -.101E-01
   0.109E+02 0.538E-13 -.683E+02   -.128E+02 0.470E-15 0.737E+02   0.200E+01 0.000E+00 -.566E+01   -.120E-04 0.281E-15 -.100E-01
   0.113E+02 0.215E-12 -.303E+03   -.132E+02 0.234E-15 0.309E+03   0.200E+01 0.000E+00 -.566E+01   -.219E-03 0.563E-14 -.821E-02
   0.107E+02 0.866E-13 -.204E+03   -.126E+02 -.379E-15 0.209E+03   0.200E+01 0.000E+00 -.566E+01   -.844E-04 0.244E-14 -.944E-02
   0.912E+01 -.463E-13 0.238E+03   -.110E+02 -.290E-15 -.233E+03   0.200E+01 0.000E+00 -.564E+01   0.635E-03 -.559E-14 -.121E-01
   0.109E+02 -.149E-13 -.344E+02   -.128E+02 -.597E-15 0.399E+02   0.200E+01 0.000E+00 -.566E+01   -.199E-04 -.158E-14 -.101E-01
   0.108E+02 -.335E-12 -.102E+03   -.128E+02 -.294E-15 0.108E+03   0.200E+01 0.000E+00 -.566E+01   -.178E-04 0.828E-15 -.998E-02
   0.109E+02 0.298E-11 -.344E+02   -.128E+02 -.204E-14 0.399E+02   0.200E+01 0.000E+00 -.566E+01   0.188E-04 -.588E-15 -.101E-01
   0.819E+01 0.807E-13 -.365E+03   -.102E+02 -.530E-15 0.371E+03   0.201E+01 0.000E+00 -.567E+01   -.129E-02 0.323E-14 -.626E-02
   0.109E+02 0.747E-14 -.683E+02   -.128E+02 0.197E-15 0.738E+02   0.200E+01 0.000E+00 -.566E+01   0.109E-04 0.306E-15 -.101E-01
   0.109E+02 -.532E-12 -.136E+03   -.128E+02 -.137E-14 0.142E+03   0.200E+01 0.000E+00 -.566E+01   0.215E-04 0.125E-14 -.986E-02
   0.787E+00 0.130E-11 -.422E+03   -.259E+01 -.915E-15 0.427E+03   0.202E+01 0.000E+00 -.556E+01   -.183E-02 0.307E-14 0.259E-02
   0.127E+02 0.239E-13 0.325E+03   -.147E+02 -.794E-16 -.319E+03   0.202E+01 0.000E+00 -.570E+01   0.443E-02 -.545E-14 -.305E-02
   0.302E+01 -.598E-14 -.414E+03   -.473E+01 -.935E-17 0.419E+03   0.200E+01 0.000E+00 -.558E+01   -.494E-03 0.275E-14 -.124E-02
   0.109E+02 -.299E-14 -.102E+03   -.128E+02 0.109E-15 0.108E+03   0.200E+01 0.000E+00 -.566E+01   0.144E-04 -.985E-16 -.997E-02
   0.111E+02 0.105E-12 -.170E+03   -.130E+02 -.406E-15 0.175E+03   0.200E+01 0.000E+00 -.566E+01   0.183E-04 0.238E-14 -.966E-02
   0.422E+01 -.792E-13 0.303E+03   -.612E+01 0.584E-16 -.297E+03   0.201E+01 0.000E+00 -.569E+01   0.361E-02 -.512E-14 -.119E-01
   0.262E+02 0.000E+00 -.421E+03   -.279E+02 -.635E-15 0.426E+03   0.196E+01 0.000E+00 -.555E+01   0.104E-02 0.339E-14 0.241E-02
   0.109E+02 -.269E-13 -.544E+00   -.128E+02 -.161E-15 0.601E+01   0.200E+01 0.000E+00 -.566E+01   0.659E-05 0.422E-15 -.101E-01
   0.194E+02 -.299E-13 -.419E+03   -.212E+02 -.705E-15 0.424E+03   0.196E+01 0.000E+00 -.553E+01   -.121E-02 0.300E-14 0.466E-02
   0.107E+02 0.137E-11 0.169E+03   -.126E+02 -.197E-14 -.164E+03   0.200E+01 0.000E+00 -.566E+01   -.286E-03 -.451E-14 -.101E-01
   0.100E+02 -.198E-13 0.202E+03   -.119E+02 -.555E-15 -.197E+03   0.200E+01 0.000E+00 -.566E+01   0.935E-03 -.664E-14 -.982E-02
   0.118E+02 0.889E-13 0.203E+03   -.137E+02 -.262E-16 -.198E+03   0.201E+01 0.000E+00 -.566E+01   -.911E-03 -.638E-14 -.928E-02
   0.112E+02 -.239E-13 0.135E+03   -.131E+02 0.318E-15 -.130E+03   0.201E+01 0.000E+00 -.566E+01   -.175E-03 -.154E-15 -.955E-02
   0.197E+02 -.359E-13 -.389E+03   -.214E+02 -.270E-15 0.394E+03   0.196E+01 0.000E+00 -.559E+01   0.119E-02 0.415E-14 -.589E-02
   0.104E+02 0.239E-13 -.308E+03   -.123E+02 0.226E-15 0.313E+03   0.201E+01 0.000E+00 -.566E+01   0.475E-03 0.663E-14 -.970E-02
   0.947E+01 -.583E-13 0.267E+03   -.114E+02 -.687E-15 -.262E+03   0.200E+01 0.000E+00 -.566E+01   0.303E-02 -.611E-14 -.901E-02
   0.111E+02 -.226E-13 0.168E+03   -.130E+02 -.718E-15 -.163E+03   0.200E+01 0.000E+00 -.566E+01   0.269E-03 -.447E-14 -.925E-02
   0.109E+02 -.134E-13 0.101E+03   -.128E+02 -.293E-15 -.955E+02   0.200E+01 0.000E+00 -.566E+01   0.127E-03 -.185E-14 -.980E-02
   0.121E+02 -.538E-13 -.272E+03   -.139E+02 0.471E-15 0.278E+03   0.200E+01 0.000E+00 -.566E+01   0.332E-03 0.649E-14 -.898E-02
   0.151E+02 0.598E-14 -.338E+03   -.170E+02 -.111E-14 0.344E+03   0.200E+01 0.000E+00 -.567E+01   0.879E-03 0.692E-14 -.776E-02
   0.109E+02 -.306E-13 0.333E+02   -.128E+02 -.178E-15 -.279E+02   0.200E+01 0.000E+00 -.566E+01   0.433E-04 0.128E-14 -.100E-01
   0.237E+02 -.149E-12 -.406E+03   -.255E+02 -.602E-16 0.412E+03   0.196E+01 0.000E+00 -.557E+01   0.109E-03 0.274E-14 -.258E-02
   0.108E+02 0.737E-12 0.673E+02   -.127E+02 -.109E-14 -.618E+02   0.200E+01 0.000E+00 -.566E+01   0.143E-04 0.359E-15 -.100E-01
   0.125E+02 0.758E-13 0.235E+03   -.144E+02 0.700E-15 -.230E+03   0.201E+01 0.000E+00 -.567E+01   0.148E-03 -.495E-14 -.770E-02
   0.104E+02 0.201E-11 -.238E+03   -.123E+02 -.923E-15 0.244E+03   0.201E+01 0.000E+00 -.566E+01   -.420E-04 0.560E-14 -.945E-02
   0.184E+02 -.306E-13 0.303E+03   -.204E+02 0.560E-15 -.297E+03   0.202E+01 0.000E+00 -.568E+01   -.192E-02 -.555E-14 -.230E-02
   0.109E+02 0.172E-13 0.101E+03   -.128E+02 0.388E-15 -.958E+02   0.200E+01 0.000E+00 -.566E+01   -.131E-03 0.171E-14 -.991E-02
   0.109E+02 0.205E-12 0.334E+02   -.128E+02 0.243E-15 -.279E+02   0.200E+01 0.000E+00 -.566E+01   -.424E-04 0.186E-14 -.100E-01
   0.604E+01 0.400E-12 -.340E+03   -.797E+01 -.828E-15 0.345E+03   0.201E+01 0.000E+00 -.566E+01   -.667E-03 0.480E-14 -.898E-02
   0.979E+01 -.777E-13 -.271E+03   -.117E+02 0.649E-15 0.277E+03   0.201E+01 0.000E+00 -.566E+01   -.358E-03 0.531E-14 -.907E-02
   0.110E+02 -.224E-13 0.672E+02   -.129E+02 -.980E-15 -.618E+02   0.200E+01 0.000E+00 -.566E+01   -.140E-04 -.117E-14 -.987E-02
   0.107E+02 0.149E-13 -.170E+03   -.126E+02 -.497E-15 0.175E+03   0.200E+01 0.000E+00 -.566E+01   -.310E-04 0.326E-14 -.971E-02
   0.125E+02 0.647E-12 0.274E+03   -.145E+02 -.594E-15 -.269E+03   0.200E+01 0.000E+00 -.566E+01   -.225E-02 -.309E-14 -.956E-02
   0.106E+02 0.896E-14 0.135E+03   -.125E+02 -.460E-15 -.130E+03   0.200E+01 0.000E+00 -.566E+01   0.179E-03 -.933E-15 -.996E-02
   0.111E+02 -.179E-13 -.204E+03   -.130E+02 -.380E-15 0.210E+03   0.200E+01 0.000E+00 -.566E+01   0.779E-04 0.508E-14 -.954E-02
   -.567E+02 0.208E-12 -.130E+04   0.694E+02 0.348E-14 0.126E+04   -.124E+02 0.000E+00 0.359E+02   -.413E-02 0.131E-13 -.418E-01
   -.444E+02 -.280E-13 -.802E+03   0.571E+02 0.216E-14 0.766E+03   -.126E+02 0.000E+00 0.361E+02   0.514E-03 0.160E-13 -.469E-01
   -.396E+02 -.268E-13 -.114E+04   0.523E+02 -.477E-15 0.110E+04   -.126E+02 0.000E+00 0.360E+02   0.109E-02 0.197E-13 -.429E-01
   -.473E+02 -.173E-11 -.967E+03   0.601E+02 -.537E-14 0.931E+03   -.125E+02 0.000E+00 0.360E+02   -.741E-03 0.121E-13 -.451E-01
   -.543E+02 0.208E-11 -.114E+04   0.670E+02 -.213E-14 0.111E+04   -.125E+02 0.000E+00 0.361E+02   -.128E-02 0.225E-13 -.467E-01
   -.637E+02 0.547E-13 -.150E+04   0.765E+02 -.574E-15 0.147E+04   -.123E+02 0.000E+00 0.364E+02   0.349E-02 0.328E-13 -.416E-01
   -.337E+02 0.280E-12 -.132E+04   0.467E+02 -.551E-14 0.129E+04   -.129E+02 0.000E+00 0.365E+02   0.431E-02 0.191E-13 -.429E-01
   -.850E+00 -.344E-13 -.163E+04   0.140E+02 -.888E-15 0.160E+04   -.125E+02 0.000E+00 0.354E+02   0.756E-02 0.395E-13 -.255E-01
   -.328E+02 -.616E-12 -.146E+04   0.457E+02 -.853E-14 0.142E+04   -.127E+02 0.000E+00 0.362E+02   -.727E-03 0.167E-13 -.333E-01
   -.458E+02 0.174E-12 -.975E+03   0.585E+02 -.795E-14 0.940E+03   -.126E+02 0.000E+00 0.361E+02   0.905E-03 0.224E-13 -.470E-01
   -.470E+02 0.627E-11 -.633E+03   0.598E+02 -.743E-15 0.597E+03   -.126E+02 0.000E+00 0.361E+02   0.100E-03 -.232E-14 -.484E-01
   -.467E+02 -.232E-11 0.385E+03   0.595E+02 0.418E-14 -.420E+03   -.126E+02 0.000E+00 0.361E+02   0.104E-03 0.150E-13 -.504E-01
   -.470E+02 0.302E-13 -.462E+03   0.598E+02 -.421E-15 0.426E+03   -.126E+02 0.000E+00 0.361E+02   -.147E-03 -.752E-14 -.490E-01
   -.427E+02 0.144E-12 0.123E+04   0.554E+02 0.346E-14 -.127E+04   -.125E+02 0.000E+00 0.360E+02   -.111E-02 0.192E-14 -.445E-01
   -.453E+02 -.362E-13 0.106E+04   0.580E+02 -.279E-14 -.110E+04   -.125E+02 0.000E+00 0.361E+02   -.199E-02 -.122E-13 -.486E-01
   -.462E+02 0.144E-11 0.141E+04   0.590E+02 -.355E-16 -.145E+04   -.125E+02 0.000E+00 0.362E+02   -.626E-02 -.396E-14 -.501E-01
   -.506E+02 -.949E-13 0.123E+04   0.634E+02 -.242E-14 -.127E+04   -.126E+02 0.000E+00 0.361E+02   0.161E-02 -.839E-17 -.519E-01
   -.607E+02 -.347E-11 0.157E+04   0.735E+02 0.517E-15 -.160E+04   -.126E+02 0.000E+00 0.361E+02   0.946E-02 -.137E-13 -.492E-01
   -.471E+02 0.734E-13 0.139E+04   0.598E+02 -.693E-14 -.143E+04   -.126E+02 0.000E+00 0.360E+02   0.550E-02 -.134E-13 -.439E-01
   -.459E+02 -.132E-12 0.892E+03   0.587E+02 -.877E-15 -.928E+03   -.126E+02 0.000E+00 0.361E+02   0.236E-03 -.953E-14 -.481E-01
   -.339E+02 0.406E-12 0.172E+04   0.466E+02 -.503E-16 -.175E+04   -.125E+02 0.000E+00 0.359E+02   0.999E-02 -.126E-13 -.236E-01
   -.109E+02 -.127E-11 0.193E+04   0.236E+02 0.223E-14 -.197E+04   -.120E+02 0.000E+00 0.386E+02   -.386E-01 -.549E-14 0.143E-01
   -.709E+02 0.121E-12 0.178E+04   0.846E+02 -.747E-14 -.181E+04   -.134E+02 0.000E+00 0.371E+02   -.107E-01 -.229E-13 -.307E-01
   -.108E+03 -.275E-11 0.201E+04   0.123E+03 -.168E-14 -.206E+04   -.143E+02 0.000E+00 0.400E+02   -.131E-01 -.882E-14 0.405E-01
   -.822E+02 -.310E-12 0.189E+04   0.953E+02 -.103E-13 -.192E+04   -.128E+02 0.000E+00 0.366E+02   0.191E-01 -.184E-13 -.832E-02
   -.645E+02 0.500E-12 0.204E+04   0.794E+02 -.542E-15 -.208E+04   -.140E+02 0.000E+00 0.403E+02   0.137E-01 -.254E-13 0.243E-01
   0.139E+02 0.191E-12 0.201E+04   -.162E+01 -.918E-14 -.205E+04   -.115E+02 0.000E+00 0.390E+02   0.108E-01 -.180E-13 -.431E-02
   -.307E+02 0.483E-13 0.157E+04   0.434E+02 -.118E-13 -.161E+04   -.125E+02 0.000E+00 0.360E+02   -.971E-02 -.264E-13 -.355E-01
   -.479E+02 -.225E-11 0.106E+04   0.606E+02 -.789E-14 -.110E+04   -.126E+02 0.000E+00 0.361E+02   0.195E-02 -.197E-13 -.485E-01
   -.471E+02 0.362E-13 0.723E+03   0.599E+02 -.283E-14 -.759E+03   -.126E+02 0.000E+00 0.361E+02   0.479E-03 0.138E-13 -.498E-01
   -.473E+02 0.102E-11 0.894E+03   0.600E+02 -.847E-14 -.930E+03   -.126E+02 0.000E+00 0.361E+02   -.234E-03 -.187E-13 -.500E-01
   -.461E+02 0.252E-12 -.631E+03   0.589E+02 -.794E-14 0.595E+03   -.126E+02 0.000E+00 0.361E+02   -.568E-04 0.989E-14 -.479E-01
   -.463E+02 -.161E-12 -.293E+03   0.591E+02 0.827E-15 0.257E+03   -.126E+02 0.000E+00 0.361E+02   0.199E-04 0.286E-14 -.497E-01
   -.461E+02 -.302E-13 -.463E+03   0.589E+02 -.971E-14 0.427E+03   -.126E+02 0.000E+00 0.361E+02   0.194E-03 0.118E-13 -.491E-01
   -.466E+02 -.170E-11 -.124E+03   0.593E+02 -.173E-14 0.881E+02   -.126E+02 0.000E+00 0.361E+02   0.124E-03 0.132E-15 -.502E-01
   -.468E+02 0.242E-13 -.293E+03   0.596E+02 -.733E-14 0.258E+03   -.126E+02 0.000E+00 0.361E+02   0.308E-04 0.668E-14 -.498E-01
   -.466E+02 -.315E-11 0.457E+02   0.594E+02 0.537E-15 -.815E+02   -.126E+02 0.000E+00 0.361E+02   -.142E-04 0.629E-14 -.504E-01
   -.466E+02 0.297E-13 -.124E+03   0.594E+02 -.580E-14 0.878E+02   -.126E+02 0.000E+00 0.361E+02   -.708E-04 -.357E-14 -.502E-01
   -.465E+02 -.443E-12 0.215E+03   0.593E+02 -.192E-14 -.251E+03   -.126E+02 0.000E+00 0.361E+02   -.859E-04 0.628E-14 -.504E-01
   -.465E+02 -.294E-13 0.457E+02   0.593E+02 -.112E-13 -.816E+02   -.126E+02 0.000E+00 0.361E+02   0.520E-04 0.236E-14 -.504E-01
   -.483E+02 -.104E-13 -.171E+04   0.612E+02 -.237E-14 0.168E+04   -.120E+02 0.000E+00 0.351E+02   -.600E-02 0.243E-13 -.108E-01
   -.466E+02 -.483E-13 0.215E+03   0.594E+02 -.571E-14 -.251E+03   -.126E+02 0.000E+00 0.361E+02   0.107E-03 0.152E-13 -.504E-01
   -.466E+02 -.204E-12 0.554E+03   0.593E+02 -.451E-14 -.590E+03   -.126E+02 0.000E+00 0.361E+02   0.203E-03 0.206E-14 -.497E-01
   -.465E+02 -.949E-13 0.385E+03   0.592E+02 -.103E-13 -.420E+03   -.126E+02 0.000E+00 0.361E+02   -.900E-04 -.830E-14 -.501E-01
   -.460E+02 -.394E-12 0.724E+03   0.588E+02 -.703E-14 -.760E+03   -.126E+02 0.000E+00 0.361E+02   -.470E-03 0.763E-14 -.492E-01
   -.466E+02 -.593E-13 0.554E+03   0.593E+02 -.793E-14 -.590E+03   -.126E+02 0.000E+00 0.361E+02   -.193E-03 0.929E-14 -.501E-01
   -.488E+02 -.900E-13 -.801E+03   0.615E+02 -.980E-14 0.766E+03   -.125E+02 0.000E+00 0.361E+02   -.527E-03 0.953E-14 -.474E-01
   -.973E+02 0.570E-11 -.162E+04   0.110E+03 -.776E-14 0.159E+04   -.118E+02 0.000E+00 0.363E+02   -.470E-02 0.220E-13 -.296E-01
 -----------------------------------------------------------------------------------------------
   0.434E+03 0.519E-11 -.120E+04   0.171E-11 -.955E-13 0.887E-11   -.414E+03 0.000E+00 0.121E+04   0.287E-01 0.205E-12 -.384E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -18.32927      0.00000     52.04051        -0.481278      0.000000      1.082757
     -9.86549      0.00000     28.01013        -0.027272      0.000000      0.104734
     -8.67561      2.37830     30.68017        -0.016963      0.000000      0.101934
     -6.07509      0.00000     29.34515        -0.015161      0.000000      0.102371
     -4.88521      2.37830     32.01519        -0.018488      0.000000      0.110041
    -15.72875      2.37830     50.70549        -0.089215      0.000000      0.412743
     -2.28470      0.00000     30.68017        -0.021448      0.000000      0.119797
     -1.09481      2.37830     33.35021        -0.019795      0.000000      0.112233
    -14.31812      2.37830     46.70042        -0.022088      0.000000      0.126619
    -11.27612      0.00000     32.01519        -0.018869      0.000000      0.107922
    -10.08623      2.37830     34.68523        -0.018594      0.000000      0.108130
     -7.48572      0.00000     33.35021        -0.018023      0.000000      0.106921
     -6.29584      2.37830     36.02025        -0.018697      0.000000      0.109194
     -6.73733      2.37830     49.37047        -0.031758      0.000000      0.117112
    -15.50801      0.00000     44.03038        -0.019753      0.000000      0.111795
     -7.92721      0.00000     46.70042        -0.018116      0.000000      0.102681
     -2.50544      2.37830     37.35528        -0.019085      0.000000      0.110284
    -12.68675      0.00000     36.02025        -0.019036      0.000000      0.109881
    -11.49686      2.37830     38.69030        -0.018790      0.000000      0.109405
     -8.89635      0.00000     37.35528        -0.018650      0.000000      0.108870
     -7.70647      2.37830     40.02532        -0.018716      0.000000      0.108801
    -10.52773      2.37830     48.03545        -0.018487      0.000000      0.110778
    -11.71761      0.00000     45.36540        -0.016549      0.000000      0.106064
     -5.10595      0.00000     38.69030        -0.018938      0.000000      0.109619
     -3.91607      2.37830     41.36034        -0.019204      0.000000      0.109878
     -9.11710      2.37830     44.03038        -0.018158      0.000000      0.106943
    -10.30698      0.00000     41.36034        -0.018451      0.000000      0.108509
    -14.09738      0.00000     40.02532        -0.019007      0.000000      0.110011
    -12.90749      2.37830     42.69536        -0.018814      0.000000      0.110320
     -3.69532      0.00000     34.68523        -0.019176      0.000000      0.110887
     -6.51658      0.00000     42.69536        -0.018933      0.000000      0.108279
    -16.91864      0.00000     48.03545        -0.033381      0.000000      0.135608
      1.72645      2.37830     25.34008        -0.305690      0.000000      0.944582
     -7.26498      2.37830     26.67511        -0.025475      0.000000      0.118294
     -2.06395      2.37830     24.00506        -0.658881      0.000000      1.869529
    -14.53887      0.00000     53.37553        -0.634121      0.000000      2.166246
     -4.66446      0.00000     25.34008        -0.114749      0.000000      0.417196
     -9.33784      0.00000     50.70549        -0.037831      0.000000      0.135418
     -3.47458      2.37830     28.01013        -0.016629      0.000000      0.112725
     -5.32670      2.37830     45.36540        -0.020298      0.000000      0.109990
     -8.45486      0.00000     24.00506        -0.418059      0.000000      1.280526
      0.31582      2.37830     29.34515        -0.023141      0.000000      0.118539
     -5.85435      2.37830     22.67004        -0.747191      0.000000      2.071362
    -11.93836      2.37830     52.04051        -0.061227      0.000000      0.334385
    -13.12824      0.00000     49.37047        -0.021912      0.000000      0.146805
     -0.87407      0.00000     26.67511        -0.167294      0.000000      0.429631
    -10.74847      0.00000     54.71055        -0.948441      0.000000      2.481704
     -8.14796      2.37830     53.37553        -0.578523      0.000000      0.895809
    -12.08052      0.00000     46.39578        -0.041745      0.000000     -0.242961
    -10.66989      0.00000     42.39072        -0.041071      0.000000     -0.252336
    -13.04966      0.00000     37.05063        -0.040639      0.000000     -0.255111
    -11.85977      2.37830     39.72068        -0.040565      0.000000     -0.254545
    -10.89064      2.37830     49.06582        -0.038566      0.000000     -0.252060
     -9.48001      2.37830     45.06076        -0.043106      0.000000     -0.247959
     -1.23698      0.00000     27.70548        -0.013860      0.000000     -0.265039
     -9.25926      0.00000     38.38565        -0.040959      0.000000     -0.253804
     -8.06938      2.37830     41.05570        -0.041338      0.000000     -0.253117
     -2.86835      2.37830     38.38565        -0.040414      0.000000     -0.255255
     -9.70075      0.00000     51.73587        -0.093999      0.000000     -0.124449
     -5.46887      0.00000     39.72068        -0.040803      0.000000     -0.254524
     -4.27898      2.37830     42.39072        -0.040481      0.000000     -0.256225
     -8.51087      2.37830     54.40591         0.069971      0.000000     -0.460799
     -6.21726      2.37830     23.70042        -0.064461      0.000000     -0.169217
    -18.69218      0.00000     53.07089         0.134253      0.000000     -0.557149
    -14.46029      0.00000     41.05570        -0.040024      0.000000     -0.255957
    -13.27040      2.37830     43.72574        -0.038655      0.000000     -0.257120
     -2.42686      2.37830     25.03544        -0.026745      0.000000     -0.206405
    -14.90178      0.00000     54.40591         0.095784      0.000000     -0.606896
     -6.65875      2.37830     37.05063        -0.040723      0.000000     -0.253934
    -11.11138      0.00000     55.74093         0.101887      0.000000     -0.637939
     -0.04709      2.37830     30.37553        -0.040852      0.000000     -0.263126
     -3.83749      2.37830     29.04051        -0.033328      0.000000     -0.254486
    -10.22840      0.00000     29.04051        -0.048292      0.000000     -0.248799
     -9.03852      2.37830     31.71055        -0.043267      0.000000     -0.250435
    -16.09166      2.37830     51.73587         0.078422      0.000000     -0.466094
    -17.28155      0.00000     49.06582        -0.035232      0.000000     -0.279587
     -5.02737      0.00000     26.37046        -0.045663      0.000000     -0.211775
     -6.43800      0.00000     30.37553        -0.041110      0.000000     -0.246219
     -5.24812      2.37830     33.04557        -0.039675      0.000000     -0.253232
    -14.68103      2.37830     47.73080        -0.020091      0.000000     -0.297838
    -13.49115      0.00000     50.40084        -0.054459      0.000000     -0.169850
     -4.05824      0.00000     35.71561        -0.040165      0.000000     -0.254879
    -12.30127      2.37830     53.07089        -0.001476      0.000000     -0.311289
     -1.45772      2.37830     34.38059        -0.040221      0.000000     -0.256248
     -7.62789      2.37830     27.70548        -0.049364      0.000000     -0.229633
     -5.68961      2.37830     46.39578        -0.042815      0.000000     -0.258210
     -8.81777      0.00000     25.03544        -0.147812      0.000000     -0.219547
    -11.63903      0.00000     33.04557        -0.041820      0.000000     -0.255504
    -10.44915      2.37830     35.71561        -0.041192      0.000000     -0.254090
     -7.10024      2.37830     50.40084        -0.052763      0.000000     -0.255386
     -8.29012      0.00000     47.73080        -0.051265      0.000000     -0.234510
     -7.84863      0.00000     34.38059        -0.041138      0.000000     -0.252671
     -6.87949      0.00000     43.72574        -0.042458      0.000000     -0.252344
      1.36354      2.37830     26.37046        -0.104029      0.000000     -0.279286
     -2.64761      0.00000     31.71055        -0.038059      0.000000     -0.257990
    -15.87092      0.00000     45.06076        -0.038058      0.000000     -0.261812
     -8.95251      0.00000     49.61144         0.097200      0.000000      0.072508
    -13.93279      2.37830     45.60638         0.053493      0.000000      0.149912
    -12.74290      0.00000     48.27642         0.069711      0.000000      0.082518
    -10.14239      2.37830     46.94140         0.060510      0.000000      0.139760
     -6.35199      2.37830     48.27642         0.072878      0.000000      0.138753
    -17.94393      0.00000     50.94646         0.365738      0.000000     -0.404997
    -15.34342      2.37830     49.61144         0.000849      0.000000      0.200423
    -14.15353      0.00000     52.28148         0.558620      0.000000     -1.504154
    -11.55302      2.37830     50.94646         0.029746      0.000000      0.141747
    -16.53330      0.00000     46.94140         0.065229      0.000000      0.138473
     -4.94136      2.37830     44.27136         0.060731      0.000000      0.146343
     -2.12011      2.37830     36.26123         0.059347      0.000000      0.145759
     -8.73176      2.37830     42.93634         0.060363      0.000000      0.143537
     -8.29027      2.37830     29.58612         0.064031      0.000000      0.139032
    -10.89078      0.00000     30.92114         0.064791      0.000000      0.145049
      0.70115      2.37830     28.25110         0.073037      0.000000      0.154358
     -1.89936      0.00000     29.58612         0.053230      0.000000      0.152941
     -3.08924      2.37830     26.91608         0.043391      0.000000      0.130959
     -5.68976      0.00000     28.25110         0.054147      0.000000      0.135979
     -7.10039      0.00000     32.25617         0.059310      0.000000      0.142687
     -6.87964      2.37830     25.58106         0.075969      0.000000      0.084314
      2.11178      2.37830     24.24604         0.480803      0.000000     -0.811416
     -0.48873      0.00000     25.58106         0.185104      0.000000     -0.278770
     -1.67861      2.37830     22.91102         0.708366      0.000000     -1.786555
     -4.27913      0.00000     24.24604         0.184867      0.000000     -0.307526
     -5.46901      2.37830     21.57600         0.795204      0.000000     -1.969956
     -8.06952      0.00000     22.91102         0.597183      0.000000     -1.177765
     -9.48015      0.00000     26.91608         0.092748      0.000000      0.118844
     -4.49987      2.37830     30.92114         0.055144      0.000000      0.144135
     -3.30999      0.00000     33.59119         0.058095      0.000000      0.146013
     -0.70948      2.37830     32.25617         0.059741      0.000000      0.147717
    -11.33227      0.00000     44.27136         0.058890      0.000000      0.142139
    -12.52216      2.37830     41.60131         0.058743      0.000000      0.145098
    -15.12267      0.00000     42.93634         0.058667      0.000000      0.146386
     -3.53074      2.37830     40.26629         0.059465      0.000000      0.145455
     -6.13125      0.00000     41.60131         0.060186      0.000000      0.144779
     -7.32113      2.37830     38.93127         0.059750      0.000000      0.144668
     -9.92164      0.00000     40.26629         0.059615      0.000000      0.144367
    -11.11153      2.37830     37.59625         0.059780      0.000000      0.145002
    -13.71204      0.00000     38.93127         0.059381      0.000000      0.145356
    -10.36314      0.00000     53.61651         0.826073      0.000000     -1.821560
     -4.72062      0.00000     37.59625         0.059409      0.000000      0.145196
     -5.91050      2.37830     34.92621         0.058966      0.000000      0.144727
     -8.51102      0.00000     36.26123         0.059820      0.000000      0.144643
     -9.70090      2.37830     33.59119         0.060951      0.000000      0.144312
    -12.30141      0.00000     34.92621         0.060186      0.000000      0.145669
     -7.54188      0.00000     45.60638         0.063875      0.000000      0.141243
     -7.76262      2.37830     52.28148         0.427463      0.000000     -0.344320
 -----------------------------------------------------------------------------------
    total drift:                               19.586872      0.000000      6.901238


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -958.44953064 eV

  energy  without entropy=     -958.44953064  energy(sigma->0) =     -958.44953064
 


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


    POTLOK:  cpu time      0.4161: real time      0.4188


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


 writing wavefunctions
     LOOP+:  cpu time   2661.0034: real time   2687.9411
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 WARNING: Fermi level nearly degenerate with energies of tetrahedron. This may
     result in numerical instabilities because the density changes by tiny
     changes of the Fermi energy. If the calculation converges, the total
     energy will still be reliable. If you notice convergence issues, you can
     try to
     *) Use a Gamma centered k-point grid
     *) Use tetrahedron method without corrections ISMEAR = -4
     *) Don't use tetrahedron method
        ISMEAR = 0 for semiconductors, 1 or 2 for metals

 BZINTS: Fermi energy:   -4.197036;  480.015550 electrons
         Band energy:-0.571345E+04;  BLOECHL correction:   -0.002688

 total amount of memory used by VASP MPI-rank0   725343. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     139942. kBytes
   fftplans  :      57812. kBytes
   grid      :     101240. kBytes
   one-center:         55. kBytes
   wavefun   :     396294. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2775.917
                            User time (sec):     2679.641
                          System time (sec):       96.276
                         Elapsed time (sec):     2808.857
  
                   Maximum memory used (kb):     1090444.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       153655
                          Major page faults:          145
                 Voluntary context switches:         2546
