 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.28  05:45:04
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.234  0.000  0.015-  64 1.09 123 1.16
   2  0.364  0.000  0.015-  73 1.09 111 1.16
   3  0.397  0.250  0.515-  74 1.09 110 1.16
   4  0.386  0.500  0.015-  78 1.09 116 1.16
   5  0.419  0.750  0.515-  79 1.09 125 1.16
   6  0.722  0.750  0.515-  75 1.09 103 1.16
   7  0.408  0.000  0.015-  95 1.09 126 1.16
   8  0.440  0.250  0.515-  84 1.09 127 1.16
   9  0.657  0.250  0.515-  80 1.09  98 1.16
  10  0.430  0.500  0.015-  88 1.09 142 1.16
  11  0.462  0.750  0.515-  89 1.09 141 1.16
  12  0.451  0.000  0.015-  92 1.09 140 1.16
  13  0.484  0.250  0.515-  69 1.09 139 1.16
  14  0.701  0.250  0.515-  90 1.09 101 1.16
  15  0.625  0.000  0.015-  96 1.09 106 1.16
  16  0.668  0.000  0.015-  91 1.09  97 1.16
  17  0.505  0.750  0.515-  58 1.09 108 1.16
  18  0.495  0.000  0.015-  51 1.09 136 1.16
  19  0.527  0.250  0.515-  52 1.09 135 1.16
  20  0.516  0.500  0.015-  56 1.09 134 1.16
  21  0.549  0.750  0.515-  57 1.09 133 1.16
  22  0.679  0.750  0.515-  53 1.09 100 1.16
  23  0.646  0.500  0.015-  49 1.09  99 1.16
  24  0.538  0.000  0.015-  60 1.09 132 1.16
  25  0.570  0.250  0.515-  61 1.09 131 1.16
  26  0.614  0.250  0.515-  54 1.09 109 1.16
  27  0.581  0.000  0.015-  50 1.09 128 1.16
  28  0.560  0.500  0.015-  65 1.09 130 1.16
  29  0.592  0.750  0.515-  66 1.09 129 1.16
  30  0.473  0.500  0.015-  82 1.09 138 1.16
  31  0.603  0.500  0.015-  93 1.09 143 1.16
  32  0.690  0.500  0.015-  76 1.09 102 1.16
  33  0.310  0.250  0.515-  94 1.09 118 1.16
  34  0.332  0.750  0.515-  85 1.09 117 1.16
  35  0.289  0.750  0.515-  67 1.09 120 1.16
  36  0.256  0.500  0.015-  68 1.09 121 1.16
  37  0.321  0.000  0.015-  77 1.09 115 1.16
  38  0.733  0.500  0.015-  59 1.09 137 1.16
  39  0.354  0.250  0.515-  72 1.09 114 1.16
  40  0.636  0.750  0.515-  86 1.09 107 1.16
  41  0.299  0.500  0.015-  87 1.09 124 1.16
  42  0.375  0.750  0.515-  71 1.09 112 1.16
  43  0.267  0.250  0.515-  63 1.09 122 1.16
  44  0.744  0.250  0.515-  83 1.09 105 1.16
  45  0.711  0.000  0.015-  81 1.09 104 1.16
  46  0.343  0.500  0.015-  55 1.09 113 1.16
  47  0.278  0.000  0.015-  70 1.09 119 1.16
  48  0.245  0.750  0.515-  62 1.09 144 1.16
  49  0.646  0.500  0.272-  23 1.09
  50  0.581  0.000  0.272-  27 1.09
  51  0.495  0.000  0.272-  18 1.09
  52  0.527  0.250  0.772-  19 1.09
  53  0.679  0.750  0.772-  22 1.09
  54  0.614  0.250  0.772-  26 1.09
  55  0.343  0.500  0.272-  46 1.09
  56  0.516  0.500  0.272-  20 1.09
  57  0.549  0.750  0.772-  21 1.09
  58  0.505  0.750  0.772-  17 1.09
  59  0.733  0.500  0.272-  38 1.09
  60  0.538  0.000  0.272-  24 1.09
  61  0.570  0.250  0.772-  25 1.09
  62  0.245  0.750  0.772-  48 1.09
  63  0.267  0.250  0.772-  43 1.09
  64  0.234  0.000  0.272-   1 1.09
  65  0.560  0.500  0.272-  28 1.09
  66  0.592  0.750  0.772-  29 1.09
  67  0.289  0.750  0.772-  35 1.09
  68  0.256  0.500  0.272-  36 1.09
  69  0.484  0.250  0.772-  13 1.09
  70  0.278  0.000  0.272-  47 1.09
  71  0.375  0.750  0.772-  42 1.09
  72  0.354  0.250  0.772-  39 1.09
  73  0.364  0.000  0.272-   2 1.09
  74  0.397  0.250  0.772-   3 1.09
  75  0.722  0.750  0.772-   6 1.09
  76  0.690  0.500  0.272-  32 1.09
  77  0.321  0.000  0.272-  37 1.09
  78  0.386  0.500  0.272-   4 1.09
  79  0.419  0.750  0.772-   5 1.09
  80  0.657  0.250  0.772-   9 1.09
  81  0.711  0.000  0.272-  45 1.09
  82  0.473  0.500  0.272-  30 1.09
  83  0.744  0.250  0.772-  44 1.09
  84  0.440  0.250  0.772-   8 1.09
  85  0.332  0.750  0.772-  34 1.09
  86  0.636  0.750  0.772-  40 1.09
  87  0.299  0.500  0.272-  41 1.09
  88  0.430  0.500  0.272-  10 1.09
  89  0.462  0.750  0.772-  11 1.09
  90  0.701  0.250  0.772-  14 1.09
  91  0.668  0.000  0.272-  16 1.09
  92  0.451  0.000  0.272-  12 1.09
  93  0.603  0.500  0.272-  31 1.09
  94  0.310  0.250  0.772-  33 1.09
  95  0.408  0.000  0.272-   7 1.09
  96  0.625  0.000  0.272-  15 1.09
  97  0.668  0.000  0.741-  16 1.16
  98  0.657  0.250  0.241-   9 1.16
  99  0.646  0.500  0.741-  23 1.16
 100  0.679  0.750  0.241-  22 1.16
 101  0.701  0.250  0.241-  14 1.16
 102  0.690  0.500  0.741-  32 1.16
 103  0.722  0.750  0.241-   6 1.16
 104  0.711  0.000  0.741-  45 1.16
 105  0.744  0.250  0.241-  44 1.16
 106  0.625  0.000  0.741-  15 1.16
 107  0.636  0.750  0.241-  40 1.16
 108  0.505  0.750  0.241-  17 1.16
 109  0.614  0.250  0.241-  26 1.16
 110  0.397  0.250  0.241-   3 1.16
 111  0.364  0.000  0.741-   2 1.16
 112  0.375  0.750  0.241-  42 1.16
 113  0.343  0.500  0.741-  46 1.16
 114  0.354  0.250  0.241-  39 1.16
 115  0.321  0.000  0.741-  37 1.16
 116  0.386  0.500  0.741-   4 1.16
 117  0.332  0.750  0.241-  34 1.16
 118  0.310  0.250  0.241-  33 1.16
 119  0.278  0.000  0.741-  47 1.16
 120  0.289  0.750  0.241-  35 1.16
 121  0.256  0.500  0.741-  36 1.16
 122  0.267  0.250  0.241-  43 1.16
 123  0.234  0.000  0.741-   1 1.16
 124  0.299  0.500  0.741-  41 1.16
 125  0.419  0.750  0.241-   5 1.16
 126  0.408  0.000  0.741-   7 1.16
 127  0.440  0.250  0.241-   8 1.16
 128  0.581  0.000  0.741-  27 1.16
 129  0.592  0.750  0.241-  29 1.16
 130  0.560  0.500  0.741-  28 1.16
 131  0.570  0.250  0.241-  25 1.16
 132  0.538  0.000  0.741-  24 1.16
 133  0.549  0.750  0.241-  21 1.16
 134  0.516  0.500  0.741-  20 1.16
 135  0.527  0.250  0.241-  19 1.16
 136  0.495  0.000  0.741-  18 1.16
 137  0.733  0.500  0.741-  38 1.16
 138  0.473  0.500  0.741-  30 1.16
 139  0.484  0.250  0.241-  13 1.16
 140  0.451  0.000  0.741-  12 1.16
 141  0.462  0.750  0.241-  11 1.16
 142  0.430  0.500  0.741-  10 1.16
 143  0.603  0.500  0.741-  31 1.16
 144  0.245  0.750  0.241-  48 1.16
 
  Warning from LATTYP: Monoclinic adjustment (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    10.3271745461
 B/A-ratio  =     0.4111698715
 C/A-ratio  =     8.2790039338
 COS(beta)  =    -0.0593200202
  
  Lattice vectors:
  
 A1 = (  -4.0186300621,   9.5132090553,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,   4.2462230307)
 A3 = (  80.5947925069,  28.5396271659,   0.0000000000)


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  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


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


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 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  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


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


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


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

                                     Primitive cell                                     

  volume of cell :    3742.6435

  direct lattice vectors                    reciprocal lattice vectors
    92.650682693  0.000000000  0.000000000     0.010793229  0.004559344  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    92.650682693 10.327174546  4.246223031     0.011716715  0.105117000  0.235503409

  position of ions in fractional coordinates (direct lattice)
     0.234334293  0.000000000  0.014532289
     0.364456272  0.000000000  0.014532289
     0.396986767  0.250000000  0.514532289
     0.386143268  0.500000000  0.014532289
     0.418673763  0.750000000  0.514532289
     0.722291714  0.750000000  0.514532289
     0.407830265  0.000000000  0.014532289
     0.440360760  0.250000000  0.514532289
     0.657230725  0.250000000  0.514532289
     0.429517261  0.500000000  0.014532289
     0.462047756  0.750000000  0.514532289
     0.451204258  0.000000000  0.014532289
     0.483734753  0.250000000  0.514532289
     0.700604718  0.250000000  0.514532289
     0.624700230  0.000000000  0.014532289
     0.668074223  0.000000000  0.014532289
     0.505421749  0.750000000  0.514532289
     0.494578251  0.000000000  0.014532289
     0.527108746  0.250000000  0.514532289
     0.516265247  0.500000000  0.014532289
     0.548795742  0.750000000  0.514532289
     0.678917721  0.750000000  0.514532289
     0.646387226  0.500000000  0.014532289
     0.537952244  0.000000000  0.014532289
     0.570482739  0.250000000  0.514532289
     0.613856732  0.250000000  0.514532289
     0.581326237  0.000000000  0.014532289
     0.559639240  0.500000000  0.014532289
     0.592169735  0.750000000  0.514532289
     0.472891254  0.500000000  0.014532289
     0.603013233  0.500000000  0.014532289
     0.689761219  0.500000000  0.014532289
     0.310238781  0.250000000  0.514532289
     0.331925777  0.750000000  0.514532289
     0.288551784  0.750000000  0.514532289
     0.256021289  0.500000000  0.014532289
     0.321082279  0.000000000  0.014532289
     0.733135212  0.500000000  0.014532289
     0.353612774  0.250000000  0.514532289
     0.635543728  0.750000000  0.514532289
     0.299395282  0.500000000  0.014532289
     0.375299770  0.750000000  0.514532289
     0.266864788  0.250000000  0.514532289
     0.743978711  0.250000000  0.514532289
     0.711448216  0.000000000  0.014532289
     0.342769275  0.500000000  0.014532289
     0.277708286  0.000000000  0.014532289
     0.245177791  0.750000000  0.514532289
     0.646387226  0.500000000  0.271801134
     0.581326237  0.000000000  0.271801134
     0.494578251  0.000000000  0.271801134
     0.527108746  0.250000000  0.771801134
     0.678917721  0.750000000  0.771801134
     0.613856732  0.250000000  0.771801134
     0.342769275  0.500000000  0.271801134
     0.516265247  0.500000000  0.271801134
     0.548795742  0.750000000  0.771801134
     0.505421749  0.750000000  0.771801134
     0.733135212  0.500000000  0.271801134
     0.537952244  0.000000000  0.271801134
     0.570482739  0.250000000  0.771801134
     0.245177791  0.750000000  0.771801134
     0.266864788  0.250000000  0.771801134
     0.234334293  0.000000000  0.271801134
     0.559639240  0.500000000  0.271801134
     0.592169735  0.750000000  0.771801134
     0.288551784  0.750000000  0.771801134
     0.256021289  0.500000000  0.271801134
     0.483734753  0.250000000  0.771801134
     0.277708286  0.000000000  0.271801134
     0.375299770  0.750000000  0.771801134
     0.353612774  0.250000000  0.771801134
     0.364456272  0.000000000  0.271801134
     0.396986767  0.250000000  0.771801134
     0.722291714  0.750000000  0.771801134
     0.689761219  0.500000000  0.271801134
     0.321082279  0.000000000  0.271801134
     0.386143268  0.500000000  0.271801134
     0.418673763  0.750000000  0.771801134
     0.657230725  0.250000000  0.771801134
     0.711448216  0.000000000  0.271801134
     0.472891254  0.500000000  0.271801134
     0.743978711  0.250000000  0.771801134
     0.440360760  0.250000000  0.771801134
     0.331925777  0.750000000  0.771801134
     0.635543728  0.750000000  0.771801134
     0.299395282  0.500000000  0.271801134
     0.429517261  0.500000000  0.271801134
     0.462047756  0.750000000  0.771801134
     0.700604718  0.250000000  0.771801134
     0.668074223  0.000000000  0.271801134
     0.451204258  0.000000000  0.271801134
     0.603013233  0.500000000  0.271801134
     0.310238781  0.250000000  0.771801134
     0.407830265  0.000000000  0.271801134
     0.624700230  0.000000000  0.271801134
     0.668074223  0.000000000  0.741366530
     0.657230725  0.250000000  0.241366530
     0.646387226  0.500000000  0.741366530
     0.678917721  0.750000000  0.241366530
     0.700604718  0.250000000  0.241366530
     0.689761219  0.500000000  0.741366530
     0.722291714  0.750000000  0.241366530
     0.711448216  0.000000000  0.741366530
     0.743978711  0.250000000  0.241366530
     0.624700230  0.000000000  0.741366530
     0.635543728  0.750000000  0.241366530
     0.505421749  0.750000000  0.241366530
     0.613856732  0.250000000  0.241366530
     0.396986767  0.250000000  0.241366530
     0.364456272  0.000000000  0.741366530
     0.375299770  0.750000000  0.241366530
     0.342769275  0.500000000  0.741366530
     0.353612774  0.250000000  0.241366530
     0.321082279  0.000000000  0.741366530
     0.386143268  0.500000000  0.741366530
     0.331925777  0.750000000  0.241366530
     0.310238781  0.250000000  0.241366530
     0.277708286  0.000000000  0.741366530
     0.288551784  0.750000000  0.241366530
     0.256021289  0.500000000  0.741366530
     0.266864788  0.250000000  0.241366530
     0.234334293  0.000000000  0.741366530
     0.299395282  0.500000000  0.741366530
     0.418673763  0.750000000  0.241366530
     0.407830265  0.000000000  0.741366530
     0.440360760  0.250000000  0.241366530
     0.581326237  0.000000000  0.741366530
     0.592169735  0.750000000  0.241366530
     0.559639240  0.500000000  0.741366530
     0.570482739  0.250000000  0.241366530
     0.537952244  0.000000000  0.741366530
     0.548795742  0.750000000  0.241366530
     0.516265247  0.500000000  0.741366530
     0.527108746  0.250000000  0.241366530
     0.494578251  0.000000000  0.741366530
     0.733135212  0.500000000  0.741366530
     0.472891254  0.500000000  0.741366530
     0.483734753  0.250000000  0.241366530
     0.451204258  0.000000000  0.741366530
     0.462047756  0.750000000  0.241366530
     0.429517261  0.500000000  0.741366530
     0.603013233  0.500000000  0.741366530
     0.245177791  0.750000000  0.241366530

  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:    1    5    5

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.010793229  0.004559344  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.021023400  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.047100682     0.000000000  0.000000000  0.200000000

  Length of vectors
     0.011716715  0.021023400  0.047100682

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.000000  0.000000  0.200000      2.000000
  0.000000  0.200000  0.200000      4.000000
  0.000000  0.400000  0.200000      4.000000
  0.000000  0.000000  0.400000      2.000000
  0.000000  0.200000  0.400000      4.000000
  0.000000  0.400000  0.400000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.021023  0.000000      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.000000  0.000000  0.047101      2.000000
  0.000000  0.021023  0.047101      4.000000
  0.000000  0.042047  0.047101      4.000000
  0.000000  0.000000  0.094201      2.000000
  0.000000  0.021023  0.094201      4.000000
  0.000000  0.042047  0.094201      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=  14516
   dimension x,y,z NGX =   960 NGY =  108 NGZ =   42
   dimension x,y,z NGXF=  1920 NGYF=  216 NGZF=   84
   support grid    NGXF=  1920 NGYF=  216 NGZF=   84
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  17.23, 17.39, 16.44 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  34.45, 34.77, 32.89 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u. 226.63 25.26 10.39*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.196E-24a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     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 =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      25.99       175.39
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.825586  1.560132  9.273630  0.681593
  Thomas-Fermi vector in A             =   1.937471
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     3742.64
      direct lattice vectors                 reciprocal lattice vectors
    92.650682693  0.000000000  0.000000000     0.010793229  0.004559344  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    92.650682693 10.327174546  4.246223031     0.011716715  0.105117000  0.235503409


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3742.64
      direct lattice vectors                 reciprocal lattice vectors
    92.650682693  0.000000000  0.000000000     0.010793229  0.004559344  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.02102340  0.00000000       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.00000000  0.00000000  0.04710068       0.080
   0.00000000  0.02102340  0.04710068       0.160
   0.00000000  0.04204680  0.04710068       0.160
   0.00000000  0.00000000  0.09420136       0.080
   0.00000000  0.02102340  0.09420136       0.160
   0.00000000  0.04204680  0.09420136       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.00000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.00000000  0.00000000  0.20000000       0.080
   0.00000000  0.20000000  0.20000000       0.160
   0.00000000  0.40000000  0.20000000       0.160
   0.00000000  0.00000000  0.40000000       0.080
   0.00000000  0.20000000  0.40000000       0.160
   0.00000000  0.40000000  0.40000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.23433429  0.00000000  0.01453229
   0.36445627  0.00000000  0.01453229
   0.39698677  0.25000000  0.51453229
   0.38614327  0.50000000  0.01453229
   0.41867376  0.75000000  0.51453229
   0.72229171  0.75000000  0.51453229
   0.40783026  0.00000000  0.01453229
   0.44036076  0.25000000  0.51453229
   0.65723072  0.25000000  0.51453229
   0.42951726  0.50000000  0.01453229
   0.46204776  0.75000000  0.51453229
   0.45120426  0.00000000  0.01453229
   0.48373475  0.25000000  0.51453229
   0.70060472  0.25000000  0.51453229
   0.62470023  0.00000000  0.01453229
   0.66807422  0.00000000  0.01453229
   0.50542175  0.75000000  0.51453229
   0.49457825  0.00000000  0.01453229
   0.52710875  0.25000000  0.51453229
   0.51626525  0.50000000  0.01453229
   0.54879574  0.75000000  0.51453229
   0.67891772  0.75000000  0.51453229
   0.64638723  0.50000000  0.01453229
   0.53795224  0.00000000  0.01453229
   0.57048274  0.25000000  0.51453229
   0.61385673  0.25000000  0.51453229
   0.58132624  0.00000000  0.01453229
   0.55963924  0.50000000  0.01453229
   0.59216974  0.75000000  0.51453229
   0.47289125  0.50000000  0.01453229
   0.60301323  0.50000000  0.01453229
   0.68976122  0.50000000  0.01453229
   0.31023878  0.25000000  0.51453229
   0.33192578  0.75000000  0.51453229
   0.28855178  0.75000000  0.51453229
   0.25602129  0.50000000  0.01453229
   0.32108228  0.00000000  0.01453229
   0.73313521  0.50000000  0.01453229
   0.35361277  0.25000000  0.51453229
   0.63554373  0.75000000  0.51453229
   0.29939528  0.50000000  0.01453229
   0.37529977  0.75000000  0.51453229
   0.26686479  0.25000000  0.51453229
   0.74397871  0.25000000  0.51453229
   0.71144822  0.00000000  0.01453229
   0.34276928  0.50000000  0.01453229
   0.27770829  0.00000000  0.01453229
   0.24517779  0.75000000  0.51453229
   0.64638723  0.50000000  0.27180113
   0.58132624  0.00000000  0.27180113
   0.49457825  0.00000000  0.27180113
   0.52710875  0.25000000  0.77180113
   0.67891772  0.75000000  0.77180113
   0.61385673  0.25000000  0.77180113
   0.34276928  0.50000000  0.27180113
   0.51626525  0.50000000  0.27180113
   0.54879574  0.75000000  0.77180113
   0.50542175  0.75000000  0.77180113
   0.73313521  0.50000000  0.27180113
   0.53795224  0.00000000  0.27180113
   0.57048274  0.25000000  0.77180113
   0.24517779  0.75000000  0.77180113
   0.26686479  0.25000000  0.77180113
   0.23433429  0.00000000  0.27180113
   0.55963924  0.50000000  0.27180113
   0.59216974  0.75000000  0.77180113
   0.28855178  0.75000000  0.77180113
   0.25602129  0.50000000  0.27180113
   0.48373475  0.25000000  0.77180113
   0.27770829  0.00000000  0.27180113
   0.37529977  0.75000000  0.77180113
   0.35361277  0.25000000  0.77180113
   0.36445627  0.00000000  0.27180113
   0.39698677  0.25000000  0.77180113
   0.72229171  0.75000000  0.77180113
   0.68976122  0.50000000  0.27180113
   0.32108228  0.00000000  0.27180113
   0.38614327  0.50000000  0.27180113
   0.41867376  0.75000000  0.77180113
   0.65723072  0.25000000  0.77180113
   0.71144822  0.00000000  0.27180113
   0.47289125  0.50000000  0.27180113
   0.74397871  0.25000000  0.77180113
   0.44036076  0.25000000  0.77180113
   0.33192578  0.75000000  0.77180113
   0.63554373  0.75000000  0.77180113
   0.29939528  0.50000000  0.27180113
   0.42951726  0.50000000  0.27180113
   0.46204776  0.75000000  0.77180113
   0.70060472  0.25000000  0.77180113
   0.66807422  0.00000000  0.27180113
   0.45120426  0.00000000  0.27180113
   0.60301323  0.50000000  0.27180113
   0.31023878  0.25000000  0.77180113
   0.40783026  0.00000000  0.27180113
   0.62470023  0.00000000  0.27180113
   0.66807422  0.00000000  0.74136653
   0.65723072  0.25000000  0.24136653
   0.64638723  0.50000000  0.74136653
   0.67891772  0.75000000  0.24136653
   0.70060472  0.25000000  0.24136653
   0.68976122  0.50000000  0.74136653
   0.72229171  0.75000000  0.24136653
   0.71144822  0.00000000  0.74136653
   0.74397871  0.25000000  0.24136653
   0.62470023  0.00000000  0.74136653
   0.63554373  0.75000000  0.24136653
   0.50542175  0.75000000  0.24136653
   0.61385673  0.25000000  0.24136653
   0.39698677  0.25000000  0.24136653
   0.36445627  0.00000000  0.74136653
   0.37529977  0.75000000  0.24136653
   0.34276928  0.50000000  0.74136653
   0.35361277  0.25000000  0.24136653
   0.32108228  0.00000000  0.74136653
   0.38614327  0.50000000  0.74136653
   0.33192578  0.75000000  0.24136653
   0.31023878  0.25000000  0.24136653
   0.27770829  0.00000000  0.74136653
   0.28855178  0.75000000  0.24136653
   0.25602129  0.50000000  0.74136653
   0.26686479  0.25000000  0.24136653
   0.23433429  0.00000000  0.74136653
   0.29939528  0.50000000  0.74136653
   0.41867376  0.75000000  0.24136653
   0.40783026  0.00000000  0.74136653
   0.44036076  0.25000000  0.24136653
   0.58132624  0.00000000  0.74136653
   0.59216974  0.75000000  0.24136653
   0.55963924  0.50000000  0.74136653
   0.57048274  0.25000000  0.24136653
   0.53795224  0.00000000  0.74136653
   0.54879574  0.75000000  0.24136653
   0.51626525  0.50000000  0.74136653
   0.52710875  0.25000000  0.24136653
   0.49457825  0.00000000  0.74136653
   0.73313521  0.50000000  0.74136653
   0.47289125  0.50000000  0.74136653
   0.48373475  0.25000000  0.24136653
   0.45120426  0.00000000  0.74136653
   0.46204776  0.75000000  0.24136653
   0.42951726  0.50000000  0.74136653
   0.60301323  0.50000000  0.74136653
   0.24517779  0.75000000  0.24136653
 
 position of ions in cartesian coordinates  (Angst):
  21.71123222  0.00000000  0.06170734
  33.76712240  0.00000000  0.06170734
  35.77643743  2.37830226  2.18481886
  33.76712240  4.75660453  0.06170734
  35.77643743  7.13490679  2.18481886
  63.90684787  7.13490679  2.18481886
  37.78575246  0.00000000  0.06170734
  39.79506750  2.37830226  2.18481886
  59.88821781  2.37830226  2.18481886
  37.78575246  4.75660453  0.06170734
  39.79506750  7.13490679  2.18481886
  41.80438253  0.00000000  0.06170734
  43.81369756  2.37830226  2.18481886
  63.90684787  2.37830226  2.18481886
  57.87890278  0.00000000  0.06170734
  61.89753284  0.00000000  0.06170734
  43.81369756  7.13490679  2.18481886
  45.82301259  0.00000000  0.06170734
  47.83232762  2.37830226  2.18481886
  45.82301259  4.75660453  0.06170734
  47.83232762  7.13490679  2.18481886
  59.88821781  7.13490679  2.18481886
  57.87890278  4.75660453  0.06170734
  49.84164265  0.00000000  0.06170734
  51.85095768  2.37830226  2.18481886
  55.86958774  2.37830226  2.18481886
  53.86027271  0.00000000  0.06170734
  49.84164265  4.75660453  0.06170734
  51.85095768  7.13490679  2.18481886
  41.80438253  4.75660453  0.06170734
  53.86027271  4.75660453  0.06170734
  61.89753284  4.75660453  0.06170734
  27.73917731  2.37830226  2.18481886
  27.73917731  7.13490679  2.18481886
  23.72054725  7.13490679  2.18481886
  21.71123222  4.75660453  0.06170734
  29.74849234  0.00000000  0.06170734
  65.91616290  4.75660453  0.06170734
  31.75780737  2.37830226  2.18481886
  55.86958774  7.13490679  2.18481886
  25.72986228  4.75660453  0.06170734
  31.75780737  7.13490679  2.18481886
  23.72054725  2.37830226  2.18481886
  67.92547793  2.37830226  2.18481886
  65.91616290  0.00000000  0.06170734
  29.74849234  4.75660453  0.06170734
  25.72986228  0.00000000  0.06170734
  19.70191719  7.13490679  2.18481886
  57.87890278  4.75660453  1.15412824
  53.86027271  0.00000000  1.15412824
  45.82301259  0.00000000  1.15412824
  47.83232762  2.37830226  3.27723975
  59.88821781  7.13490679  3.27723975
  55.86958774  2.37830226  3.27723975
  29.74849234  4.75660453  1.15412824
  45.82301259  4.75660453  1.15412824
  47.83232762  7.13490679  3.27723975
  43.81369756  7.13490679  3.27723975
  65.91616290  4.75660453  1.15412824
  49.84164265  0.00000000  1.15412824
  51.85095768  2.37830226  3.27723975
  19.70191719  7.13490679  3.27723975
  23.72054725  2.37830226  3.27723975
  21.71123222  0.00000000  1.15412824
  49.84164265  4.75660453  1.15412824
  51.85095768  7.13490679  3.27723975
  23.72054725  7.13490679  3.27723975
  21.71123222  4.75660453  1.15412824
  43.81369756  2.37830226  3.27723975
  25.72986228  0.00000000  1.15412824
  31.75780737  7.13490679  3.27723975
  31.75780737  2.37830226  3.27723975
  33.76712240  0.00000000  1.15412824
  35.77643743  2.37830226  3.27723975
  63.90684787  7.13490679  3.27723975
  61.89753284  4.75660453  1.15412824
  29.74849234  0.00000000  1.15412824
  33.76712240  4.75660453  1.15412824
  35.77643743  7.13490679  3.27723975
  59.88821781  2.37830226  3.27723975
  65.91616290  0.00000000  1.15412824
  41.80438253  4.75660453  1.15412824
  67.92547793  2.37830226  3.27723975
  39.79506750  2.37830226  3.27723975
  27.73917731  7.13490679  3.27723975
  55.86958774  7.13490679  3.27723975
  25.72986228  4.75660453  1.15412824
  37.78575246  4.75660453  1.15412824
  39.79506750  7.13490679  3.27723975
  63.90684787  2.37830226  3.27723975
  61.89753284  0.00000000  1.15412824
  41.80438253  0.00000000  1.15412824
  53.86027271  4.75660453  1.15412824
  27.73917731  2.37830226  3.27723975
  37.78575246  0.00000000  1.15412824
  57.87890278  0.00000000  1.15412824
  61.89753284  0.00000000  3.14800763
  59.88821781  2.37830226  1.02489612
  57.87890278  4.75660453  3.14800763
  59.88821781  7.13490679  1.02489612
  63.90684787  2.37830226  1.02489612
  61.89753284  4.75660453  3.14800763
  63.90684787  7.13490679  1.02489612
  65.91616290  0.00000000  3.14800763
  67.92547793  2.37830226  1.02489612
  57.87890278  0.00000000  3.14800763
  55.86958774  7.13490679  1.02489612
  43.81369756  7.13490679  1.02489612
  55.86958774  2.37830226  1.02489612
  35.77643743  2.37830226  1.02489612
  33.76712240  0.00000000  3.14800763
  31.75780737  7.13490679  1.02489612
  29.74849234  4.75660453  3.14800763
  31.75780737  2.37830226  1.02489612
  29.74849234  0.00000000  3.14800763
  33.76712240  4.75660453  3.14800763
  27.73917731  7.13490679  1.02489612
  27.73917731  2.37830226  1.02489612
  25.72986228  0.00000000  3.14800763
  23.72054725  7.13490679  1.02489612
  21.71123222  4.75660453  3.14800763
  23.72054725  2.37830226  1.02489612
  21.71123222  0.00000000  3.14800763
  25.72986228  4.75660453  3.14800763
  35.77643743  7.13490679  1.02489612
  37.78575246  0.00000000  3.14800763
  39.79506750  2.37830226  1.02489612
  53.86027271  0.00000000  3.14800763
  51.85095768  7.13490679  1.02489612
  49.84164265  4.75660453  3.14800763
  51.85095768  2.37830226  1.02489612
  49.84164265  0.00000000  3.14800763
  47.83232762  7.13490679  1.02489612
  45.82301259  4.75660453  3.14800763
  47.83232762  2.37830226  1.02489612
  45.82301259  0.00000000  3.14800763
  65.91616290  4.75660453  3.14800763
  41.80438253  4.75660453  3.14800763
  43.81369756  2.37830226  1.02489612
  41.80438253  0.00000000  3.14800763
  39.79506750  7.13490679  1.02489612
  37.78575246  4.75660453  3.14800763
  53.86027271  4.75660453  3.14800763
  19.70191719  7.13490679  1.02489612
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  229815
 k-point   2 :   0.0000 0.2000 0.0000  plane waves:  229577
 k-point   3 :   0.0000 0.4000 0.0000  plane waves:  229709
 k-point   4 :   0.0000 0.0000 0.2000  plane waves:  229601
 k-point   5 :   0.0000 0.2000 0.2000  plane waves:  229555
 k-point   6 :   0.0000 0.4000 0.2000  plane waves:  229549
 k-point   7 :   0.0000 0.0000 0.4000  plane waves:  229196
 k-point   8 :   0.0000 0.2000 0.4000  plane waves:  229202
 k-point   9 :   0.0000 0.4000 0.4000  plane waves:  229277

 maximum and minimum number of plane-waves per node :     57790    57181

 maximum number of plane-waves:    229815
 maximum index in each direction: 
   IXMAX=  226   IYMAX=   25   IZMAX=   10
   IXMIN= -226   IYMIN=  -25   IZMIN=  -10


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


 total amount of memory used by VASP MPI-rank0  1213478. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     232259. kBytes
   fftplans  :     107054. kBytes
   grid      :     185886. kBytes
   one-center:        110. kBytes
   wavefun   :     658169. kBytes
 
     INWAV:  cpu time     30.8450: real time     31.0142
 Broyden mixing: mesh for mixing (old mesh)
   NGX =453   NGY = 51   NGZ = 21
  (NGX  =***   NGY  =216   NGZ  = 84)
  gives a total of 485163 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     480.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          979 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.114
 Maximum number of real-space cells 1x 4x 9
 Maximum number of reciprocal cells14x 2x 1

    FEWALD:  cpu time      0.0058: real time      0.0058


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




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


    POTLOK:  cpu time      1.6308: real time      1.6402
    SETDIJ:  cpu time      0.0168: real time      0.0169
     EDDAV:  cpu time    580.8966: real time    585.4227
       DOS:  cpu time      0.0014: real time      0.0016
    CHARGE:  cpu time     12.2817: real time     12.3740
    MIXING:  cpu time      0.0538: real time      0.0541
    --------------------------------------------
      LOOP:  cpu time    594.8811: real time    599.5096

 eigenvalue-minimisations  :  6244
 total energy-change (2. order) :-0.1046756E+04  (-0.3360851E+02)
 number of electron     479.9999998 magnetization 
 augmentation part       16.3694966 magnetization 

 Broyden mixing:
  rms(total) = 0.57554E+01    rms(broyden)= 0.57554E+01
  rms(prec ) = 0.57774E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -783375.31384322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1626.07247521
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6755.81409396
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1046.75612543 eV

  energy without entropy =    -1046.75612543  energy(sigma->0) =    -1046.75612543


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




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


    POTLOK:  cpu time      1.6557: real time      1.6676
    SETDIJ:  cpu time      0.0171: real time      0.0171
     EDDAV:  cpu time    577.2095: real time    581.8219
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2009: real time     12.4062
    MIXING:  cpu time      0.0539: real time      0.0543
    --------------------------------------------
      LOOP:  cpu time    591.1376: real time    595.9676

 eigenvalue-minimisations  :  6200
 total energy-change (2. order) : 0.7262798E+02  (-0.1453034E+02)
 number of electron     479.9999997 magnetization 
 augmentation part       14.8900991 magnetization 

 Broyden mixing:
  rms(total) = 0.31327E+01    rms(broyden)= 0.31327E+01
  rms(prec ) = 0.31403E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4713
  1.4713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784133.42120125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1675.75875302
  PAW double counting   =     24023.10774564   -24117.33841823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5965.45920874
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -974.12814416 eV

  energy without entropy =     -974.12814416  energy(sigma->0) =     -974.12814416


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




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


    POTLOK:  cpu time      1.6844: real time      1.6942
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time    585.3301: real time    590.0311
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.3276: real time     12.4294
    MIXING:  cpu time      0.0523: real time      0.0527
    --------------------------------------------
      LOOP:  cpu time    599.4076: real time    604.2205

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) : 0.1398654E+02  (-0.4760650E+01)
 number of electron     479.9999997 magnetization 
 augmentation part       14.6932800 magnetization 

 Broyden mixing:
  rms(total) = 0.13674E+01    rms(broyden)= 0.13674E+01
  rms(prec ) = 0.13691E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5398
  1.0125  2.0671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784533.50407137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1703.13617258
  PAW double counting   =     34607.38264398   -34707.07242139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5573.30811460
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -960.14160540 eV

  energy without entropy =     -960.14160540  energy(sigma->0) =     -960.14160540


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




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


    POTLOK:  cpu time      1.6449: real time      1.6539
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time    613.7056: real time    618.9164
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2544: real time     12.3837
    MIXING:  cpu time      0.0536: real time      0.0539
    --------------------------------------------
      LOOP:  cpu time    627.6710: real time    633.0203

 eigenvalue-minimisations  :  6728
 total energy-change (2. order) : 0.3277997E+00  (-0.6262883E+00)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2114143 magnetization 

 Broyden mixing:
  rms(total) = 0.41222E+00    rms(broyden)= 0.41221E+00
  rms(prec ) = 0.41307E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4799
  2.1286  0.9107  1.4002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784657.13595308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.39268338
  PAW double counting   =     41625.43879376   -41726.88146548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5456.85204964
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.81380567 eV

  energy without entropy =     -959.81380567  energy(sigma->0) =     -959.81380567


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




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


    POTLOK:  cpu time      1.6437: real time      1.6530
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time    602.7943: real time    607.7359
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2835: real time     12.3754
    MIXING:  cpu time      0.0541: real time      0.0546
    --------------------------------------------
      LOOP:  cpu time    616.7893: real time    621.8327

 eigenvalue-minimisations  :  6568
 total energy-change (2. order) : 0.1028724E+00  (-0.6421200E-01)
 number of electron     479.9999997 magnetization 
 augmentation part       14.1850592 magnetization 

 Broyden mixing:
  rms(total) = 0.12880E+00    rms(broyden)= 0.12880E+00
  rms(prec ) = 0.12929E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4921
  2.2848  1.0439  1.0439  1.5956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784637.36046693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1711.37180886
  PAW double counting   =     43015.38978417   -43115.99779168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5476.33845312
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71093330 eV

  energy without entropy =     -959.71093330  energy(sigma->0) =     -959.71093330


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




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


    POTLOK:  cpu time      1.6402: real time      1.6515
    SETDIJ:  cpu time      0.0204: real time      0.0205
     EDDAV:  cpu time    660.1263: real time    665.4307
       DOS:  cpu time      0.0043: real time      0.0043
    CHARGE:  cpu time     12.2602: real time     12.3524
    MIXING:  cpu time      0.0568: real time      0.0572
    --------------------------------------------
      LOOP:  cpu time    674.1082: real time    679.5166

 eigenvalue-minimisations  :  7320
 total energy-change (2. order) :-0.8656201E-02  (-0.7738096E-02)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2298115 magnetization 

 Broyden mixing:
  rms(total) = 0.51228E-01    rms(broyden)= 0.51227E-01
  rms(prec ) = 0.51859E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4397
  2.2402  1.5910  1.5910  0.8882  0.8882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784641.33358118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1711.56002250
  PAW double counting   =     43467.33253937   -43567.57989118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5472.92286441
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71958950 eV

  energy without entropy =     -959.71958950  energy(sigma->0) =     -959.71958950


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




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


    POTLOK:  cpu time      1.6460: real time      1.6547
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time    628.6989: real time    633.7409
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     12.3126: real time     12.3856
    MIXING:  cpu time      0.0566: real time      0.0569
    --------------------------------------------
      LOOP:  cpu time    642.7295: real time    647.8536

 eigenvalue-minimisations  :  6928
 total energy-change (2. order) :-0.5626367E-03  (-0.6066158E-03)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2208705 magnetization 

 Broyden mixing:
  rms(total) = 0.26417E-01    rms(broyden)= 0.26417E-01
  rms(prec ) = 0.27390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5722
  2.6587  2.3034  1.4740  0.9380  0.9380  1.1210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784649.80891239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1711.87472791
  PAW double counting   =     43395.35637365   -43495.54261812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5464.82390860
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.72015213 eV

  energy without entropy =     -959.72015213  energy(sigma->0) =     -959.72015213


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




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


    POTLOK:  cpu time      1.6456: real time      1.6543
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time    635.1478: real time    640.1513
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2555: real time     12.3526
    MIXING:  cpu time      0.0624: real time      0.0628
    --------------------------------------------
      LOOP:  cpu time    649.1316: real time    654.2414

 eigenvalue-minimisations  :  6952
 total energy-change (2. order) : 0.5130160E-03  (-0.2661598E-03)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2178493 magnetization 

 Broyden mixing:
  rms(total) = 0.65541E-02    rms(broyden)= 0.65541E-02
  rms(prec ) = 0.92466E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5156
  2.6671  2.3285  1.4338  1.4338  0.9317  0.9317  0.8823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784659.36812207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.08047524
  PAW double counting   =     43373.40615879   -43473.48143994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5455.58089654
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71963912 eV

  energy without entropy =     -959.71963912  energy(sigma->0) =     -959.71963912


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




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


    POTLOK:  cpu time      1.6633: real time      1.6747
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time    660.9412: real time    666.2718
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2931: real time     12.3652
    MIXING:  cpu time      0.0604: real time      0.0607
    --------------------------------------------
      LOOP:  cpu time    674.9706: real time    680.3850

 eigenvalue-minimisations  :  7352
 total energy-change (2. order) : 0.6482630E-03  (-0.6671866E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2195870 magnetization 

 Broyden mixing:
  rms(total) = 0.55427E-02    rms(broyden)= 0.55427E-02
  rms(prec ) = 0.83575E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4518
  2.6699  2.3866  1.5694  1.5694  0.9267  0.9267  0.8912  0.6747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784663.06398095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.07965991
  PAW double counting   =     43368.43376333   -43468.51216722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5451.88045132
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71899086 eV

  energy without entropy =     -959.71899086  energy(sigma->0) =     -959.71899086


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




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


    POTLOK:  cpu time      1.6483: real time      1.6580
    SETDIJ:  cpu time      0.0203: real time      0.0203
     EDDAV:  cpu time    646.5532: real time    651.7666
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2726: real time     12.3597
    MIXING:  cpu time      0.0630: real time      0.0633
    --------------------------------------------
      LOOP:  cpu time    660.5580: real time    665.8686

 eigenvalue-minimisations  :  7168
 total energy-change (2. order) : 0.8497380E-03  (-0.1091805E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2196280 magnetization 

 Broyden mixing:
  rms(total) = 0.42788E-02    rms(broyden)= 0.42788E-02
  rms(prec ) = 0.73576E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6268
  3.5000  2.5689  2.2883  1.3576  1.3576  0.9437  0.9437  0.8409  0.8409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784667.98869352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.09996890
  PAW double counting   =     43359.32272210   -43459.40907563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5446.96724837
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71814112 eV

  energy without entropy =     -959.71814112  energy(sigma->0) =     -959.71814112


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




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


    POTLOK:  cpu time      1.6512: real time      1.6607
    SETDIJ:  cpu time      0.0214: real time      0.0215
     EDDAV:  cpu time    670.1900: real time    677.2129
       DOS:  cpu time      0.0096: real time      0.0096
    CHARGE:  cpu time     12.2723: real time     12.3540
    MIXING:  cpu time      0.0707: real time      0.0711
    --------------------------------------------
      LOOP:  cpu time    684.2152: real time    691.3297

 eigenvalue-minimisations  :  7504
 total energy-change (2. order) : 0.2423227E-02  (-0.8624867E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2190763 magnetization 

 Broyden mixing:
  rms(total) = 0.40858E-02    rms(broyden)= 0.40858E-02
  rms(prec ) = 0.66293E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6080
  3.7441  2.5855  2.3415  1.4875  1.4875  0.8774  0.9214  0.9214  0.8566  0.8566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784683.70222943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.16205296
  PAW double counting   =     43348.63973154   -43448.74404736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5431.29541100
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71571789 eV

  energy without entropy =     -959.71571789  energy(sigma->0) =     -959.71571789


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




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


    POTLOK:  cpu time      1.6711: real time      1.6803
    SETDIJ:  cpu time      0.0554: real time      0.0555
     EDDAV:  cpu time    654.9801: real time    660.2248
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.3306: real time     12.4051
    MIXING:  cpu time      0.0670: real time      0.0673
    --------------------------------------------
      LOOP:  cpu time    669.1049: real time    674.4337

 eigenvalue-minimisations  :  7264
 total energy-change (2. order) : 0.1243189E-02  (-0.9868649E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2182352 magnetization 

 Broyden mixing:
  rms(total) = 0.31642E-02    rms(broyden)= 0.31642E-02
  rms(prec ) = 0.56597E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8023
  5.6715  2.6658  2.3746  2.0247  1.4846  0.9889  0.9889  0.9808  0.9808  0.8323
  0.8323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784694.61474128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.17534760
  PAW double counting   =     43353.98800617   -43454.09080027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5420.39647232
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71447470 eV

  energy without entropy =     -959.71447470  energy(sigma->0) =     -959.71447470


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




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


    POTLOK:  cpu time      1.6550: real time      1.6638
    SETDIJ:  cpu time      0.0184: real time      0.0185
     EDDAV:  cpu time    694.7579: real time    700.5836
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     12.2855: real time     12.3609
    MIXING:  cpu time      0.0687: real time      0.0691
    --------------------------------------------
      LOOP:  cpu time    708.7862: real time    714.6965

 eigenvalue-minimisations  :  7840
 total energy-change (2. order) : 0.2625599E-02  (-0.7724436E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2184711 magnetization 

 Broyden mixing:
  rms(total) = 0.24047E-02    rms(broyden)= 0.24047E-02
  rms(prec ) = 0.46926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0047
  7.8518  2.9654  2.5309  2.2774  1.4476  1.4476  0.9203  0.9203  0.9837  0.9837
  0.8637  0.8637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784712.39354772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.17102721
  PAW double counting   =     43357.40218198   -43457.49496817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5402.62072780
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71184910 eV

  energy without entropy =     -959.71184910  energy(sigma->0) =     -959.71184910


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




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


    POTLOK:  cpu time      1.6528: real time      1.6612
    SETDIJ:  cpu time      0.0189: real time      0.0189
     EDDAV:  cpu time    638.3499: real time    643.4439
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2778: real time     12.3768
    MIXING:  cpu time      0.0711: real time      0.0716
    --------------------------------------------
      LOOP:  cpu time    652.3713: real time    657.5731

 eigenvalue-minimisations  :  7056
 total energy-change (2. order) : 0.1146751E-02  (-0.1247805E-03)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2188910 magnetization 

 Broyden mixing:
  rms(total) = 0.31734E-02    rms(broyden)= 0.31734E-02
  rms(prec ) = 0.47831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9025
  7.9665  3.0193  2.5328  2.2010  1.4601  1.4601  0.9644  0.9644  1.0315  1.0315
  0.8684  0.8684  0.3637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784724.47694047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.16440244
  PAW double counting   =     43361.16357275   -43461.24926945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5390.53665303
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71070235 eV

  energy without entropy =     -959.71070235  energy(sigma->0) =     -959.71070235


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




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


    POTLOK:  cpu time      1.6598: real time      1.6705
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time    647.2659: real time    652.3538
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.3121: real time     12.3900
    MIXING:  cpu time      0.0739: real time      0.0744
    --------------------------------------------
      LOOP:  cpu time    661.3237: real time    666.5007

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) : 0.1856351E-03  (-0.4016102E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179653 magnetization 

 Broyden mixing:
  rms(total) = 0.28265E-02    rms(broyden)= 0.28264E-02
  rms(prec ) = 0.43587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9167
  8.3492  2.8369  2.5033  2.3051  1.4137  1.4137  1.3283  1.3283  0.9610  0.9610
  0.8756  0.8756  0.8412  0.8412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784732.09078494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.18138540
  PAW double counting   =     43362.25967823   -43462.35015438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5382.93482643
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71051672 eV

  energy without entropy =     -959.71051672  energy(sigma->0) =     -959.71051672


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




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


    POTLOK:  cpu time      1.6510: real time      1.6613
    SETDIJ:  cpu time      0.0231: real time      0.0231
     EDDAV:  cpu time    708.7595: real time    714.6125
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2565: real time     12.3456
    MIXING:  cpu time      0.0777: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time    722.7685: real time    728.7216

 eigenvalue-minimisations  :  8024
 total energy-change (2. order) : 0.3139026E-03  (-0.8242119E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179297 magnetization 

 Broyden mixing:
  rms(total) = 0.17314E-02    rms(broyden)= 0.17314E-02
  rms(prec ) = 0.35122E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1916
 11.8035  3.6225  2.6064  2.3517  1.8880  1.8880  1.3425  1.3077  0.9550  0.9550
  0.9191  0.9191  0.8233  0.8233  0.6680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784740.33862394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.18256708
  PAW double counting   =     43357.43480459   -43457.52408269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5374.68905325
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.71020281 eV

  energy without entropy =     -959.71020281  energy(sigma->0) =     -959.71020281


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




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


    POTLOK:  cpu time      1.6541: real time      1.6636
    SETDIJ:  cpu time      0.0150: real time      0.0151
     EDDAV:  cpu time    806.0571: real time    812.5781
       DOS:  cpu time      0.0140: real time      0.0140
    CHARGE:  cpu time     12.2994: real time     12.3892
    MIXING:  cpu time      0.0867: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time    820.1262: real time    826.7471

 eigenvalue-minimisations  :  9264
 total energy-change (2. order) : 0.8085603E-03  (-0.3127355E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2177989 magnetization 

 Broyden mixing:
  rms(total) = 0.25139E-02    rms(broyden)= 0.25139E-02
  rms(prec ) = 0.35852E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1612
 12.5751  3.7678  2.6223  2.4158  1.9499  1.4605  1.2848  1.2848  1.1000  1.1000
  0.9203  0.9203  0.8504  0.8504  0.7382  0.7382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784758.43373670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.18337599
  PAW double counting   =     43357.55043684   -43457.63694159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5356.59671420
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70939425 eV

  energy without entropy =     -959.70939425  energy(sigma->0) =     -959.70939425


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




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


    POTLOK:  cpu time      1.6549: real time      1.6655
    SETDIJ:  cpu time      0.0133: real time      0.0133
     EDDAV:  cpu time    631.0878: real time    636.1095
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     12.4592: real time     12.5524
    MIXING:  cpu time      0.0857: real time      0.0861
    --------------------------------------------
      LOOP:  cpu time    645.3015: real time    650.4275

 eigenvalue-minimisations  :  6952
 total energy-change (2. order) : 0.3540042E-04  (-0.8215251E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2178118 magnetization 

 Broyden mixing:
  rms(total) = 0.26773E-02    rms(broyden)= 0.26773E-02
  rms(prec ) = 0.35588E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0349
 12.5460  3.7629  2.6239  2.4017  1.9310  1.4351  1.3355  1.3355  1.0623  1.0623
  0.9214  0.9214  0.8460  0.8460  0.7367  0.7367  0.0896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784763.33646130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.18768242
  PAW double counting   =     43356.40964288   -43456.49768479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5351.69672346
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70935885 eV

  energy without entropy =     -959.70935885  energy(sigma->0) =     -959.70935885


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




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


    POTLOK:  cpu time      1.6561: real time      1.6696
    SETDIJ:  cpu time      0.2192: real time      0.2199
     EDDAV:  cpu time    665.3238: real time    670.6547
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2666: real time     12.3444
    MIXING:  cpu time      0.0889: real time      0.0896
    --------------------------------------------
      LOOP:  cpu time    679.5553: real time    684.9788

 eigenvalue-minimisations  :  7416
 total energy-change (2. order) :-0.1248837E-04  (-0.1260502E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180476 magnetization 

 Broyden mixing:
  rms(total) = 0.18867E-02    rms(broyden)= 0.18867E-02
  rms(prec ) = 0.29077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3323
 15.2103  5.8106  2.8032  2.4791  2.2986  1.3677  1.3677  1.3917  1.3917  1.0398
  1.0398  0.9621  0.9621  0.8723  0.8723  0.7636  0.7636  0.5854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784767.40163642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.18555827
  PAW double counting   =     43354.83261423   -43454.92076353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5347.62932929
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70937134 eV

  energy without entropy =     -959.70937134  energy(sigma->0) =     -959.70937134


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




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


    POTLOK:  cpu time      1.6465: real time      1.6554
    SETDIJ:  cpu time      0.0197: real time      0.0199
     EDDAV:  cpu time    792.9615: real time    799.2865
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2634: real time     12.3394
    MIXING:  cpu time      0.0921: real time      0.0926
    --------------------------------------------
      LOOP:  cpu time    806.9838: real time    813.3944

 eigenvalue-minimisations  :  9184
 total energy-change (2. order) : 0.3386661E-03  (-0.1212568E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180523 magnetization 

 Broyden mixing:
  rms(total) = 0.15743E-02    rms(broyden)= 0.15743E-02
  rms(prec ) = 0.24115E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4211
 17.3669  6.5218  2.8762  2.3716  2.3716  1.4481  1.4481  1.4483  1.4483  1.1488
  1.1488  0.9591  0.9591  0.9533  0.7927  0.7927  0.7542  0.5959  0.5959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784783.39962425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.18946930
  PAW double counting   =     43353.64154582   -43453.73201948
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5331.63258947
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70903267 eV

  energy without entropy =     -959.70903267  energy(sigma->0) =     -959.70903267


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




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


    POTLOK:  cpu time      1.6502: real time      1.6591
    SETDIJ:  cpu time      0.3780: real time      0.3793
     EDDAV:  cpu time    628.5946: real time    633.6045
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2924: real time     12.3682
    MIXING:  cpu time      0.0986: real time      0.0992
    --------------------------------------------
      LOOP:  cpu time    643.0142: real time    648.1108

 eigenvalue-minimisations  :  6944
 total energy-change (2. order) : 0.7216672E-04  (-0.3676286E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2181461 magnetization 

 Broyden mixing:
  rms(total) = 0.13180E-02    rms(broyden)= 0.13180E-02
  rms(prec ) = 0.21022E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4147
 18.5218  6.8689  2.8819  2.3150  2.3150  1.9716  1.4135  1.4135  1.4333  1.0565
  1.0565  0.9846  0.9846  0.9826  0.8163  0.7791  0.7791  0.6707  0.5243  0.5243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784789.60614207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19043234
  PAW double counting   =     43353.90251911   -43453.99241922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5325.42753608
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70896051 eV

  energy without entropy =     -959.70896051  energy(sigma->0) =     -959.70896051


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




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


    POTLOK:  cpu time      1.6466: real time      1.6553
    SETDIJ:  cpu time      0.0190: real time      0.0190
     EDDAV:  cpu time    675.9875: real time    681.3899
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time     12.2639: real time     12.3375
    MIXING:  cpu time      0.1015: real time      0.1020
    --------------------------------------------
      LOOP:  cpu time    690.0192: real time    695.5046

 eigenvalue-minimisations  :  7552
 total energy-change (2. order) :-0.6293318E-05  (-0.9028395E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2182844 magnetization 

 Broyden mixing:
  rms(total) = 0.14201E-02    rms(broyden)= 0.14201E-02
  rms(prec ) = 0.20505E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6115
 21.2380  7.6461  2.9056  2.9056  2.5001  2.1551  1.7618  1.7618  1.4341  0.9012
  0.9012  1.1550  1.0727  0.9304  0.9304  0.9540  0.8570  0.8570  0.6976  0.6380
  0.6380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784795.36739359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.18769400
  PAW double counting   =     43354.98039316   -43455.06818872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5319.66565705
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70896680 eV

  energy without entropy =     -959.70896680  energy(sigma->0) =     -959.70896680


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




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


    POTLOK:  cpu time      1.6528: real time      1.6615
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time    742.3291: real time    748.2346
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.1923: real time     12.4342
    MIXING:  cpu time      0.1119: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    756.2986: real time    762.4554

 eigenvalue-minimisations  :  8456
 total energy-change (2. order) :-0.6236826E-04  (-0.4928089E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2182606 magnetization 

 Broyden mixing:
  rms(total) = 0.10444E-02    rms(broyden)= 0.10444E-02
  rms(prec ) = 0.16312E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7337
 23.4994  9.0815  3.8484  2.7307  2.1893  2.0274  2.0274  1.4707  1.4707  1.1507
  1.1507  1.1773  0.9756  0.9756  0.9012  0.9012  0.9080  0.9080  0.7499  0.7499
  0.6236  0.6236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784805.20621056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19300433
  PAW double counting   =     43356.21508074   -43456.30321485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5309.83187423
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70902917 eV

  energy without entropy =     -959.70902917  energy(sigma->0) =     -959.70902917


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




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


    POTLOK:  cpu time      1.6569: real time      1.6650
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time    635.0803: real time    640.1855
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2411: real time     12.3262
    MIXING:  cpu time      0.1088: real time      0.1094
    --------------------------------------------
      LOOP:  cpu time    649.1084: real time    654.3074

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) :-0.6812011E-04  (-0.2908544E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180674 magnetization 

 Broyden mixing:
  rms(total) = 0.97323E-03    rms(broyden)= 0.97322E-03
  rms(prec ) = 0.14810E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7292
 24.2666  9.4063  4.3779  2.7774  2.3710  2.2713  2.2713  1.3640  1.3640  1.3573
  1.3573  0.9109  0.9109  1.0764  0.9280  0.9280  0.8151  0.8151  0.7956  0.7956
  0.6228  0.6228  0.3669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784810.13527861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19805458
  PAW double counting   =     43355.48137501   -43455.56960459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5304.90782909
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70909729 eV

  energy without entropy =     -959.70909729  energy(sigma->0) =     -959.70909729


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




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


    POTLOK:  cpu time      1.6520: real time      1.6605
    SETDIJ:  cpu time      0.0167: real time      0.0168
     EDDAV:  cpu time    652.7552: real time    657.9580
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.3096: real time     12.3817
    MIXING:  cpu time      0.1141: real time      0.1150
    --------------------------------------------
      LOOP:  cpu time    666.8481: real time    672.1326

 eigenvalue-minimisations  :  7216
 total energy-change (2. order) :-0.8067174E-04  (-0.6477565E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2177782 magnetization 

 Broyden mixing:
  rms(total) = 0.90355E-03    rms(broyden)= 0.90353E-03
  rms(prec ) = 0.13513E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9327
 28.0936 10.4426  5.1329  2.9456  2.5878  2.2949  1.9179  1.5590  1.5590  1.4940
  1.4940  1.1537  0.9108  0.9108  0.9316  0.9316  0.7688  0.7688  0.8606  0.8241
  0.8241  0.6908  0.6440  0.6440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784814.76373701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.20326609
  PAW double counting   =     43356.59585824   -43456.68430994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5300.28444074
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70917796 eV

  energy without entropy =     -959.70917796  energy(sigma->0) =     -959.70917796


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




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


    POTLOK:  cpu time      1.6571: real time      1.6663
    SETDIJ:  cpu time      0.0146: real time      0.0147
     EDDAV:  cpu time    756.9958: real time    763.0093
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2629: real time     12.3486
    MIXING:  cpu time      0.1212: real time      0.1220
    --------------------------------------------
      LOOP:  cpu time    771.0522: real time    777.1615

 eigenvalue-minimisations  :  8680
 total energy-change (2. order) :-0.9438206E-04  (-0.1836729E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2178022 magnetization 

 Broyden mixing:
  rms(total) = 0.87272E-03    rms(broyden)= 0.87272E-03
  rms(prec ) = 0.12559E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.1030
 31.5493 11.7292  6.1005  2.7605  2.7605  2.5082  2.0476  1.5449  1.5449  1.6138
  1.3069  1.3069  1.1512  0.8790  0.8790  0.9589  0.9589  0.9173  0.8151  0.8151
  0.7543  0.7543  0.6462  0.6462  0.6260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784819.38096224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19935483
  PAW double counting   =     43356.73218242   -43456.81938845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5295.66464430
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70927234 eV

  energy without entropy =     -959.70927234  energy(sigma->0) =     -959.70927234


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




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


    POTLOK:  cpu time      1.6612: real time      1.6717
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time    642.7276: real time    648.1836
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     12.2633: real time     12.3485
    MIXING:  cpu time      0.1251: real time      0.1257
    --------------------------------------------
      LOOP:  cpu time    656.7932: real time    662.3456

 eigenvalue-minimisations  :  7088
 total energy-change (2. order) :-0.8613759E-04  (-0.1044585E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180987 magnetization 

 Broyden mixing:
  rms(total) = 0.12024E-02    rms(broyden)= 0.12024E-02
  rms(prec ) = 0.14554E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0106
 31.7415 11.8250  6.2091  2.7538  2.7538  2.5791  2.1174  1.5257  1.5257  1.6029
  1.3059  1.3059  1.2102  0.8845  0.8845  0.9587  0.9587  0.9185  0.8004  0.8004
  0.7521  0.7521  0.6469  0.6469  0.6231  0.1927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784822.56097746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19620262
  PAW double counting   =     43355.68073117   -43455.76795656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5292.48154365
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70935848 eV

  energy without entropy =     -959.70935848  energy(sigma->0) =     -959.70935848


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




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


    POTLOK:  cpu time      1.6577: real time      1.6664
    SETDIJ:  cpu time      0.0221: real time      0.0222
     EDDAV:  cpu time    631.4026: real time    636.3912
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2653: real time     12.3357
    MIXING:  cpu time      0.1281: real time      0.1288
    --------------------------------------------
      LOOP:  cpu time    645.4765: real time    650.5449

 eigenvalue-minimisations  :  6944
 total energy-change (2. order) :-0.5376621E-04  (-0.1708283E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180083 magnetization 

 Broyden mixing:
  rms(total) = 0.14004E-02    rms(broyden)= 0.14004E-02
  rms(prec ) = 0.16058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9336
 31.8275 11.9526  6.2303  2.8280  2.6149  2.6149  2.1375  1.8620  1.5079  1.5079
  1.3587  1.2100  1.2100  0.8945  0.8945  0.9559  0.9559  0.8659  0.8659  0.7526
  0.7526  0.8014  0.6439  0.6439  0.6275  0.3040  0.3854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784823.59617695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19694234
  PAW double counting   =     43355.67069470   -43455.75840987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5291.44664786
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70941225 eV

  energy without entropy =     -959.70941225  energy(sigma->0) =     -959.70941225


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




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


    POTLOK:  cpu time      1.6584: real time      1.6673
    SETDIJ:  cpu time      0.0187: real time      0.0187
     EDDAV:  cpu time    630.9729: real time    636.0099
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2994: real time     12.3754
    MIXING:  cpu time      0.1347: real time      0.1357
    --------------------------------------------
      LOOP:  cpu time    645.0846: real time    650.2076

 eigenvalue-minimisations  :  6960
 total energy-change (2. order) :-0.8409676E-05  (-0.2255682E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180170 magnetization 

 Broyden mixing:
  rms(total) = 0.15170E-02    rms(broyden)= 0.15170E-02
  rms(prec ) = 0.17077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8346
 31.8496 11.9937  6.2241  2.7768  2.6460  2.6460  2.1081  1.9043  1.5053  1.5053
  0.3470  1.3497  1.2086  1.2086  0.8943  0.8943  0.9557  0.9557  0.8919  0.8233
  0.8233  0.7504  0.7504  0.6433  0.6433  0.6266  0.0590  0.3831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784823.84228996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19659252
  PAW double counting   =     43355.77426041   -43455.86212077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5291.20004826
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70942066 eV

  energy without entropy =     -959.70942066  energy(sigma->0) =     -959.70942066


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




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


    POTLOK:  cpu time      1.6547: real time      1.6658
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time    488.3270: real time    492.1549
       DOS:  cpu time      0.0077: real time      0.0077
    CHARGE:  cpu time     12.2547: real time     12.3279
    MIXING:  cpu time      0.1391: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time    502.4063: real time    506.3192

 eigenvalue-minimisations  :  4920
 total energy-change (2. order) :-0.6583243E-05  (-0.1845982E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180398 magnetization 

 Broyden mixing:
  rms(total) = 0.16054E-02    rms(broyden)= 0.16054E-02
  rms(prec ) = 0.17866E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7486
 31.8558 12.0006  6.2248  2.8237  2.6225  2.6225  2.1079  1.9069  1.5058  1.5058
  0.4132  1.3505  1.2078  1.2078  0.8944  0.8944  0.9558  0.9558  0.8892  0.8239
  0.8239  0.7500  0.7500  0.6437  0.6437  0.6275  0.1566  0.1566  0.3896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784823.87095928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19632105
  PAW double counting   =     43355.70602480   -43455.79382169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5291.17117752
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70942724 eV

  energy without entropy =     -959.70942724  energy(sigma->0) =     -959.70942724


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




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


    POTLOK:  cpu time      1.6576: real time      1.6669
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time    454.7218: real time    458.2855
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time     12.2976: real time     12.3818
    MIXING:  cpu time      0.1527: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time    468.8483: real time    472.5064

 eigenvalue-minimisations  :  4512
 total energy-change (2. order) :-0.1730827E-05  (-0.2264173E-07)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180393 magnetization 

 Broyden mixing:
  rms(total) = 0.16119E-02    rms(broyden)= 0.16119E-02
  rms(prec ) = 0.17919E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6918
 31.8769 12.0072  6.2253  2.8148  2.6247  2.6247  2.0991  1.9001  1.5045  1.5045
  0.5271  0.5271  1.3427  1.2158  1.2158  0.8942  0.8942  0.9559  0.9559  0.8905
  0.8227  0.8227  0.7519  0.7519  0.6433  0.6433  0.6275  0.3414  0.3414  0.4079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784823.91338903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19632583
  PAW double counting   =     43355.64685154   -43455.73462978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5291.12877293
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70942897 eV

  energy without entropy =     -959.70942897  energy(sigma->0) =     -959.70942897


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




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


    POTLOK:  cpu time      1.6637: real time      1.6726
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time    451.3037: real time    454.9439
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2591: real time     12.3396
    MIXING:  cpu time      0.1537: real time      0.1545
    --------------------------------------------
      LOOP:  cpu time    465.3936: real time    469.1240

 eigenvalue-minimisations  :  4456
 total energy-change (2. order) :-0.1117118E-04  (-0.1316072E-07)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180286 magnetization 

 Broyden mixing:
  rms(total) = 0.16272E-02    rms(broyden)= 0.16272E-02
  rms(prec ) = 0.18002E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   3.0438
 36.8219 14.2267  7.1215  4.0328  2.6542  2.6115  2.6115  2.2308  1.5761  1.5761
  1.6646  1.4880  0.8594  0.8594  1.1402  1.1402  0.9087  0.9087  0.9508  0.9508
  0.9126  0.9126  0.8193  0.8193  0.7505  0.7505  0.6781  0.6781  0.6108  0.6108
  0.4798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784824.32697390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19627991
  PAW double counting   =     43355.67517965   -43455.76269729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5290.71541391
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70944014 eV

  energy without entropy =     -959.70944014  energy(sigma->0) =     -959.70944014


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




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


    POTLOK:  cpu time      1.6518: real time      1.6608
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time    681.9996: real time    687.3937
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2662: real time     12.3487
    MIXING:  cpu time      0.1596: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time    696.0894: real time    701.5761

 eigenvalue-minimisations  :  7744
 total energy-change (2. order) :-0.9854492E-04  (-0.5251284E-05)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2179340 magnetization 

 Broyden mixing:
  rms(total) = 0.59325E-02    rms(broyden)= 0.59325E-02
  rms(prec ) = 0.59647E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.9760
 37.2950 14.3541  7.1707  4.2111  2.8682  2.4054  2.4054  2.2873  1.5706  1.5706
  1.4648  1.4648  0.8097  0.8097  1.1845  1.1845  0.9157  0.9157  0.8898  0.8898
  0.9318  0.9318  0.8178  0.8178  0.7928  0.7928  0.6496  0.6496  0.6098  0.5543
  0.5543  0.4629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784831.54941229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19283264
  PAW double counting   =     43356.07376890   -43456.16002129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5283.49089205
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70953869 eV

  energy without entropy =     -959.70953869  energy(sigma->0) =     -959.70953869


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




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


    POTLOK:  cpu time      1.6485: real time      1.6574
    SETDIJ:  cpu time      0.0142: real time      0.0144
     EDDAV:  cpu time    621.0242: real time    625.9306
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.2597: real time     12.3296
    MIXING:  cpu time      0.1660: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time    635.1134: real time    640.0996

 eigenvalue-minimisations  :  6784
 total energy-change (2. order) :-0.1921794E-04  (-0.1797015E-04)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180588 magnetization 

 Broyden mixing:
  rms(total) = 0.61117E-02    rms(broyden)= 0.61117E-02
  rms(prec ) = 0.61452E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.8882
 37.3236 14.3446  7.1837  4.2006  2.8677  2.4055  2.4055  2.3068  1.5722  1.5722
  1.4485  1.4485  0.8113  0.8113  1.1873  1.1873  0.0243  0.9165  0.9165  0.8943
  0.8943  0.9313  0.9313  0.8166  0.8166  0.7948  0.7948  0.6501  0.6501  0.6102
  0.5639  0.5639  0.4642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784831.62028020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19371008
  PAW double counting   =     43355.52113010   -43455.60790052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5283.42040276
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70955791 eV

  energy without entropy =     -959.70955791  energy(sigma->0) =     -959.70955791


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




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


    POTLOK:  cpu time      1.6537: real time      1.6628
    SETDIJ:  cpu time      0.0144: real time      0.0144
     EDDAV:  cpu time    610.5483: real time    615.3467
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time    612.2169: real time    617.0244

 eigenvalue-minimisations  :  6672
 total energy-change (2. order) :-0.7365161E-06  (-0.6210665E-06)
 number of electron     479.9999997 magnetization 
 augmentation part       14.2180588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       274.08110009
  Ewald energy   TEWEN  =    766908.02233254
  -Hartree energ DENC   =   -784831.61390953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1712.19390872
  PAW double counting   =     43355.52404212   -43455.61088371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5283.42690165
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -959.70955864 eV

  energy without entropy =     -959.70955864  energy(sigma->0) =     -959.70955864


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -58.2562       2 -58.2877       3 -58.2898       4 -58.2888       5 -58.2927
       6 -58.2718       7 -58.2910       8 -58.2964       9 -58.2890      10 -58.2944
      11 -58.2999      12 -58.2983      13 -58.3018      14 -58.2859      15 -58.2870
      16 -58.2896      17 -58.3011      18 -58.3018      19 -58.2983      20 -58.2999
      21 -58.2944      22 -58.2887      23 -58.2882      24 -58.2964      25 -58.2910
      26 -58.2877      27 -58.2898      28 -58.2927      29 -58.2888      30 -58.3011
      31 -58.2880      32 -58.2872      33 -58.2896      34 -58.2882      35 -58.2872
      36 -58.2718      37 -58.2890      38 -58.2694      39 -58.2870      40 -58.2874
      41 -58.2887      42 -58.2880      43 -58.2851      44 -58.2562      45 -58.2850
      46 -58.2874      47 -58.2859      48 -58.2694      49 -41.9567      50 -41.9598
      51 -41.9758      52 -41.9714      53 -41.9570      54 -41.9567      55 -41.9563
      56 -41.9735      57 -41.9664      58 -41.9750      59 -41.9665      60 -41.9690
      61 -41.9616      62 -41.9665      63 -41.9509      64 -41.9839      65 -41.9639
      66 -41.9583      67 -41.9568      68 -41.9693      69 -41.9758      70 -41.9564
      71 -41.9573      72 -41.9563      73 -41.9567      74 -41.9598      75 -41.9693
      76 -41.9569      77 -41.9567      78 -41.9583      79 -41.9639      80 -41.9567
      81 -41.9509      82 -41.9750      83 -41.9840      84 -41.9690      85 -41.9567
      86 -41.9563      87 -41.9570      88 -41.9664      89 -41.9735      90 -41.9564
      91 -41.9567      92 -41.9714      93 -41.9573      94 -41.9567      95 -41.9616
      96 -41.9564      97 -71.8808      98 -71.8796      99 -71.8786     100 -71.8800
     101 -71.8771     102 -71.8782     103 -71.8738     104 -71.8740     105 -71.8713
     106 -71.8770     107 -71.8774     108 -71.8914     109 -71.8777     110 -71.8802
     111 -71.8777     112 -71.8781     113 -71.8774     114 -71.8770     115 -71.8796
     116 -71.8790     117 -71.8786     118 -71.8808     119 -71.8771     120 -71.8782
     121 -71.8738     122 -71.8740     123 -71.8713     124 -71.8800     125 -71.8832
     126 -71.8816     127 -71.8868     128 -71.8802     129 -71.8790     130 -71.8832
     131 -71.8816     132 -71.8868     133 -71.8849     134 -71.8902     135 -71.8887
     136 -71.8920     137 -71.8707     138 -71.8914     139 -71.8920     140 -71.8887
     141 -71.8902     142 -71.8849     143 -71.8781     144 -71.8707
 
 
 
 E-fermi :  -6.2671     XC(G=0):  -4.0047     alpha+bet : -2.7538

 Fermi energy:        -6.2671498276

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.2002      2.00000
      2     -21.1883      2.00000
      3     -21.1811      2.00000
      4     -21.1700      2.00000
      5     -21.1559      2.00000
      6     -21.1403      2.00000
      7     -21.1236      2.00000
      8     -21.1065      2.00000
      9     -21.0917      2.00000
     10     -21.0917      2.00000
     11     -21.0893      2.00000
     12     -21.0814      2.00000
     13     -21.0814      2.00000
     14     -21.0767      2.00000
     15     -21.0765      2.00000
     16     -21.0731      2.00000
     17     -21.0706      2.00000
     18     -21.0699      2.00000
     19     -21.0619      2.00000
     20     -21.0619      2.00000
     21     -21.0573      2.00000
     22     -21.0523      2.00000
     23     -21.0522      2.00000
     24     -21.0442      2.00000
     25     -21.0425      2.00000
     26     -21.0416      2.00000
     27     -21.0341      2.00000
     28     -21.0332      2.00000
     29     -21.0301      2.00000
     30     -21.0242      2.00000
     31     -21.0234      2.00000
     32     -21.0226      2.00000
     33     -21.0179      2.00000
     34     -21.0151      2.00000
     35     -21.0126      2.00000
     36     -21.0118      2.00000
     37     -21.0103      2.00000
     38     -21.0073      2.00000
     39     -21.0007      2.00000
     40     -20.9909      2.00000
     41     -20.9806      2.00000
     42     -20.9708      2.00000
     43     -20.9613      2.00000
     44     -20.9546      2.00000
     45     -20.9457      2.00000
     46     -20.9440      2.00000
     47     -20.9360      2.00000
     48     -20.9358      2.00000
     49     -12.2106      2.00000
     50     -12.2004      2.00000
     51     -12.1977      2.00000
     52     -12.1977      2.00000
     53     -12.1961      2.00000
     54     -12.1925      2.00000
     55     -12.1867      2.00000
     56     -12.1864      2.00000
     57     -12.1858      2.00000
     58     -12.1815      2.00000
     59     -12.1808      2.00000
     60     -12.1794      2.00000
     61     -12.1746      2.00000
     62     -12.1735      2.00000
     63     -12.1719      2.00000
     64     -12.1655      2.00000
     65     -12.1644      2.00000
     66     -12.1638      2.00000
     67     -12.1566      2.00000
     68     -12.1558      2.00000
     69     -12.1556      2.00000
     70     -12.1544      2.00000
     71     -12.1482      2.00000
     72     -12.1476      2.00000
     73     -12.1462      2.00000
     74     -12.1453      2.00000
     75     -12.1431      2.00000
     76     -12.1422      2.00000
     77     -12.1395      2.00000
     78     -12.1382      2.00000
     79     -12.1367      2.00000
     80     -12.1356      2.00000
     81     -12.1344      2.00000
     82     -12.1340      2.00000
     83     -12.1297      2.00000
     84     -12.1295      2.00000
     85     -12.1287      2.00000
     86     -12.1283      2.00000
     87     -12.1274      2.00000
     88     -12.1273      2.00000
     89     -12.1203      2.00000
     90     -12.1203      2.00000
     91     -12.1200      2.00000
     92     -12.1200      2.00000
     93     -12.1183      2.00000
     94     -12.1180      2.00000
     95     -12.1171      2.00000
     96     -12.1169      2.00000
     97      -8.2996      2.00000
     98      -8.2996      2.00000
     99      -8.2827      2.00000
    100      -8.2827      2.00000
    101      -8.2682      2.00000
    102      -8.2682      2.00000
    103      -8.2569      2.00000
    104      -8.2523      2.00000
    105      -8.2470      2.00000
    106      -8.2470      2.00000
    107      -8.2438      2.00000
    108      -8.2418      2.00000
    109      -8.2398      2.00000
    110      -8.2345      2.00000
    111      -8.2253      2.00000
    112      -8.2234      2.00000
    113      -8.2231      2.00000
    114      -8.2146      2.00000
    115      -8.2043      2.00000
    116      -8.2005      2.00000
    117      -8.1998      2.00000
    118      -8.1938      2.00000
    119      -8.1859      2.00000
    120      -8.1834      2.00000
    121      -8.1818      2.00000
    122      -8.1806      2.00000
    123      -8.1797      2.00000
    124      -8.1760      2.00000
    125      -8.1717      2.00000
    126      -8.1698      2.00000
    127      -8.1684      2.00000
    128      -8.1642      2.00000
    129      -8.1631      2.00000
    130      -8.1624      2.00000
    131      -8.1568      2.00000
    132      -8.1526      2.00000
    133      -8.1488      2.00000
    134      -8.1394      2.00000
    135      -8.1306      2.00000
    136      -8.1220      2.00000
    137      -8.1068      2.00000
    138      -8.0872      2.00000
    139      -8.0659      2.00000
    140      -8.0453      2.00000
    141      -8.0257      2.00000
    142      -8.0124      2.00000
    143      -7.9963      2.00000
    144      -7.9928      2.00000
    145      -7.8288      2.00000
    146      -7.8276      2.00000
    147      -7.7655      2.00000
    148      -7.7612      2.00000
    149      -7.6860      2.00000
    150      -7.6837      2.00000
    151      -7.6770      2.00000
    152      -7.6657      2.00000
    153      -7.6656      2.00000
    154      -7.6600      2.00000
    155      -7.6472      2.00000
    156      -7.6461      2.00000
    157      -7.6371      2.00000
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    167      -7.5124      2.00000
    168      -7.4656      2.00000
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    172      -7.3535      2.00000
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    175      -7.2829      2.00000
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    211      -6.6332      2.00000
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    215      -6.6093      2.00000
    216      -6.5970      2.00000
    217      -6.5959      2.00000
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    220      -6.5579      2.00000
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    238      -6.4230      2.00000
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    240      -6.4064      2.00000
    241       0.7240      0.00000
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    243       0.7722      0.00000
    244       0.7722      0.00000
    245       0.8378      0.00000
    246       0.8384      0.00000
    247       0.8583      0.00000
    248       0.8583      0.00000
    249       0.8822      0.00000
    250       0.8831      0.00000
    251       0.9052      0.00000
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    253       0.9097      0.00000
    254       0.9270      0.00000
    255       0.9332      0.00000
    256       0.9334      0.00000
    257       0.9430      0.00000
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    259       0.9556      0.00000
    260       0.9767      0.00000
    261       0.9783      0.00000
    262       0.9857      0.00000
    263       1.0018      0.00000
    264       1.0348      0.00000
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    266       1.0503      0.00000
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    268       1.1626      0.00000
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    270       1.1835      0.00000
    271       1.2430      0.00000
    272       1.3009      0.00000
    273       1.3174      0.00000
    274       1.3375      0.00000
    275       1.3632      0.00000
    276       1.3657      0.00000
    277       1.3811      0.00000
    278       1.3863      0.00000
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    280       1.4136      0.00000
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    283       1.4784      0.00000
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    285       1.5187      0.00000
    286       1.5484      0.00000
    287       1.5698      0.00000
    288       1.5805      0.00000
    289       1.6209      0.00000
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    298       1.9333      0.00000
    299       1.9511      0.00000
    300       1.9730      0.00000
    301       1.9752      0.00000
    302       1.9960      0.00000
    303       1.9969      0.00000
    304       2.0211      0.00000
    305       2.0335      0.00000
    306       2.0543      0.00000
    307       2.0744      0.00000
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    311       2.1421      0.00000
    312       2.1616      0.00000
    313       2.1690      0.00000
    314       2.1932      0.00000
    315       2.1981      0.00000
    316       2.2414      0.00000

 k-point     2 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -21.1946      2.00000
      2     -21.1828      2.00000
      3     -21.1758      2.00000
      4     -21.1649      2.00000
      5     -21.1511      2.00000
      6     -21.1358      2.00000
      7     -21.1236      2.00000
      8     -21.1196      2.00000
      9     -21.1129      2.00000
     10     -21.1076      2.00000
     11     -21.1027      2.00000
     12     -21.0998      2.00000
     13     -21.0893      2.00000
     14     -21.0862      2.00000
     15     -21.0780      2.00000
     16     -21.0704      2.00000
     17     -21.0658      2.00000
     18     -21.0630      2.00000
     19     -21.0558      2.00000
     20     -21.0543      2.00000
     21     -21.0532      2.00000
     22     -21.0490      2.00000
     23     -21.0447      2.00000
     24     -21.0431      2.00000
     25     -21.0423      2.00000
     26     -21.0373      2.00000
     27     -21.0358      2.00000
     28     -21.0303      2.00000
     29     -21.0296      2.00000
     30     -21.0270      2.00000
     31     -21.0245      2.00000
     32     -21.0213      2.00000
     33     -21.0149      2.00000
     34     -21.0131      2.00000
     35     -21.0059      2.00000
     36     -21.0031      2.00000
     37     -20.9991      2.00000
     38     -20.9949      2.00000
     39     -20.9914      2.00000
     40     -20.9898      2.00000
     41     -20.9835      2.00000
     42     -20.9746      2.00000
     43     -20.9654      2.00000
     44     -20.9588      2.00000
     45     -20.9500      2.00000
     46     -20.9482      2.00000
     47     -20.9402      2.00000
     48     -20.9400      2.00000
     49     -12.2107      2.00000
     50     -12.2049      2.00000
     51     -12.2003      2.00000
     52     -12.1960      2.00000
     53     -12.1935      2.00000
     54     -12.1921      2.00000
     55     -12.1884      2.00000
     56     -12.1878      2.00000
     57     -12.1857      2.00000
     58     -12.1821      2.00000
     59     -12.1786      2.00000
     60     -12.1763      2.00000
     61     -12.1739      2.00000
     62     -12.1712      2.00000
     63     -12.1708      2.00000
     64     -12.1652      2.00000
     65     -12.1641      2.00000
     66     -12.1630      2.00000
     67     -12.1591      2.00000
     68     -12.1562      2.00000
     69     -12.1553      2.00000
     70     -12.1539      2.00000
     71     -12.1496      2.00000
     72     -12.1491      2.00000
     73     -12.1471      2.00000
     74     -12.1456      2.00000
     75     -12.1440      2.00000
     76     -12.1430      2.00000
     77     -12.1416      2.00000
     78     -12.1399      2.00000
     79     -12.1376      2.00000
     80     -12.1367      2.00000
     81     -12.1342      2.00000
     82     -12.1329      2.00000
     83     -12.1325      2.00000
     84     -12.1315      2.00000
     85     -12.1309      2.00000
     86     -12.1263      2.00000
     87     -12.1260      2.00000
     88     -12.1250      2.00000
     89     -12.1237      2.00000
     90     -12.1232      2.00000
     91     -12.1226      2.00000
     92     -12.1216      2.00000
     93     -12.1131      2.00000
     94     -12.1126      2.00000
     95     -12.1123      2.00000
     96     -12.1117      2.00000
     97      -8.3338      2.00000
     98      -8.3160      2.00000
     99      -8.3003      2.00000
    100      -8.2816      2.00000
    101      -8.2770      2.00000
    102      -8.2668      2.00000
    103      -8.2580      2.00000
    104      -8.2531      2.00000
    105      -8.2512      2.00000
    106      -8.2506      2.00000
    107      -8.2462      2.00000
    108      -8.2425      2.00000
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    110      -8.2342      2.00000
    111      -8.2262      2.00000
    112      -8.2235      2.00000
    113      -8.2207      2.00000
    114      -8.2097      2.00000
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    116      -8.2026      2.00000
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    120      -8.1857      2.00000
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    122      -8.1762      2.00000
    123      -8.1723      2.00000
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    126      -8.1591      2.00000
    127      -8.1579      2.00000
    128      -8.1490      2.00000
    129      -8.1488      2.00000
    130      -8.1458      2.00000
    131      -8.1439      2.00000
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    133      -8.1342      2.00000
    134      -8.1320      2.00000
    135      -8.1234      2.00000
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    138      -8.0912      2.00000
    139      -8.0748      2.00000
    140      -8.0560      2.00000
    141      -8.0377      2.00000
    142      -8.0252      2.00000
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    144      -8.0064      2.00000
    145      -7.8877      2.00000
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    150      -7.7472      2.00000
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    154      -7.6854      2.00000
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    160      -7.6023      2.00000
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    187      -7.0766      2.00000
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    190      -7.0046      2.00000
    191      -6.9898      2.00000
    192      -6.9553      2.00000
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    194      -6.9333      2.00000
    195      -6.9029      2.00000
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    205      -6.7450      2.00000
    206      -6.7396      2.00000
    207      -6.7278      2.00000
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    209      -6.7087      2.00000
    210      -6.6750      2.00000
    211      -6.6596      2.00000
    212      -6.6452      2.00000
    213      -6.6360      2.00000
    214      -6.6312      2.00000
    215      -6.6054      2.00000
    216      -6.5866      2.00000
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    219      -6.5566      2.00000
    220      -6.5445      2.00000
    221      -6.5300      2.00000
    222      -6.5241      2.00000
    223      -6.5169      2.00000
    224      -6.5072      2.00000
    225      -6.4991      2.00000
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    230      -6.4607      2.00000
    231      -6.4498      2.00000
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    238      -6.4220      2.00000
    239      -6.4219      2.00000
    240      -6.4202      2.00000
    241       0.6518      0.00000
    242       0.6964      0.00000
    243       0.7032      0.00000
    244       0.7231      0.00000
    245       0.7536      0.00000
    246       0.7743      0.00000
    247       0.7978      0.00000
    248       0.8210      0.00000
    249       0.8484      0.00000
    250       0.8638      0.00000
    251       0.8752      0.00000
    252       0.9016      0.00000
    253       0.9217      0.00000
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    255       0.9458      0.00000
    256       0.9508      0.00000
    257       0.9648      0.00000
    258       0.9906      0.00000
    259       1.0050      0.00000
    260       1.0119      0.00000
    261       1.0604      0.00000
    262       1.0757      0.00000
    263       1.0948      0.00000
    264       1.0989      0.00000
    265       1.1132      0.00000
    266       1.1165      0.00000
    267       1.1414      0.00000
    268       1.1533      0.00000
    269       1.1950      0.00000
    270       1.2147      0.00000
    271       1.2642      0.00000
    272       1.2818      0.00000
    273       1.2983      0.00000
    274       1.3143      0.00000
    275       1.3243      0.00000
    276       1.3352      0.00000
    277       1.3672      0.00000
    278       1.3865      0.00000
    279       1.4087      0.00000
    280       1.4279      0.00000
    281       1.4438      0.00000
    282       1.4625      0.00000
    283       1.4942      0.00000
    284       1.5278      0.00000
    285       1.5631      0.00000
    286       1.5927      0.00000
    287       1.6472      0.00000
    288       1.6646      0.00000
    289       1.7044      0.00000
    290       1.7324      0.00000
    291       1.7392      0.00000
    292       1.7583      0.00000
    293       1.7878      0.00000
    294       1.7997      0.00000
    295       1.8209      0.00000
    296       1.8370      0.00000
    297       1.8523      0.00000
    298       1.8555      0.00000
    299       1.8909      0.00000
    300       1.9250      0.00000
    301       1.9380      0.00000
    302       1.9674      0.00000
    303       1.9917      0.00000
    304       2.0039      0.00000
    305       2.0323      0.00000
    306       2.0473      0.00000
    307       2.0725      0.00000
    308       2.0837      0.00000
    309       2.1035      0.00000
    310       2.1444      0.00000
    311       2.1484      0.00000
    312       2.1529      0.00000
    313       2.1786      0.00000
    314       2.1980      0.00000
    315       2.2406      0.00000
    316       2.2540      0.00000

 k-point     3 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -21.1786      2.00000
      2     -21.1670      2.00000
      3     -21.1604      2.00000
      4     -21.1539      2.00000
      5     -21.1502      2.00000
      6     -21.1428      2.00000
      7     -21.1372      2.00000
      8     -21.1367      2.00000
      9     -21.1275      2.00000
     10     -21.1229      2.00000
     11     -21.1156      2.00000
     12     -21.1078      2.00000
     13     -21.1025      2.00000
     14     -21.0922      2.00000
     15     -21.0888      2.00000
     16     -21.0767      2.00000
     17     -21.0749      2.00000
     18     -21.0626      2.00000
     19     -21.0611      2.00000
     20     -21.0499      2.00000
     21     -21.0491      2.00000
     22     -21.0447      2.00000
     23     -21.0413      2.00000
     24     -21.0371      2.00000
     25     -21.0354      2.00000
     26     -21.0347      2.00000
     27     -21.0314      2.00000
     28     -21.0281      2.00000
     29     -21.0264      2.00000
     30     -21.0223      2.00000
     31     -21.0157      2.00000
     32     -21.0136      2.00000
     33     -21.0085      2.00000
     34     -21.0028      2.00000
     35     -20.9994      2.00000
     36     -20.9946      2.00000
     37     -20.9900      2.00000
     38     -20.9871      2.00000
     39     -20.9803      2.00000
     40     -20.9802      2.00000
     41     -20.9761      2.00000
     42     -20.9719      2.00000
     43     -20.9700      2.00000
     44     -20.9690      2.00000
     45     -20.9617      2.00000
     46     -20.9600      2.00000
     47     -20.9522      2.00000
     48     -20.9520      2.00000
     49     -12.2104      2.00000
     50     -12.2089      2.00000
     51     -12.1998      2.00000
     52     -12.1978      2.00000
     53     -12.1953      2.00000
     54     -12.1931      2.00000
     55     -12.1907      2.00000
     56     -12.1873      2.00000
     57     -12.1838      2.00000
     58     -12.1795      2.00000
     59     -12.1766      2.00000
     60     -12.1763      2.00000
     61     -12.1720      2.00000
     62     -12.1681      2.00000
     63     -12.1663      2.00000
     64     -12.1655      2.00000
     65     -12.1640      2.00000
     66     -12.1616      2.00000
     67     -12.1598      2.00000
     68     -12.1562      2.00000
     69     -12.1558      2.00000
     70     -12.1543      2.00000
     71     -12.1523      2.00000
     72     -12.1515      2.00000
     73     -12.1495      2.00000
     74     -12.1475      2.00000
     75     -12.1465      2.00000
     76     -12.1442      2.00000
     77     -12.1431      2.00000
     78     -12.1418      2.00000
     79     -12.1383      2.00000
     80     -12.1370      2.00000
     81     -12.1362      2.00000
     82     -12.1353      2.00000
     83     -12.1347      2.00000
     84     -12.1295      2.00000
     85     -12.1294      2.00000
     86     -12.1281      2.00000
     87     -12.1278      2.00000
     88     -12.1267      2.00000
     89     -12.1264      2.00000
     90     -12.1223      2.00000
     91     -12.1203      2.00000
     92     -12.1174      2.00000
     93     -12.1099      2.00000
     94     -12.1084      2.00000
     95     -12.1076      2.00000
     96     -12.1071      2.00000
     97      -8.3415      2.00000
     98      -8.3233      2.00000
     99      -8.3202      2.00000
    100      -8.3070      2.00000
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    113      -8.2170      2.00000
    114      -8.2127      2.00000
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    240      -6.4120      2.00000
    241       0.6106      0.00000
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    243       0.6385      0.00000
    244       0.6665      0.00000
    245       0.6711      0.00000
    246       0.7188      0.00000
    247       0.7403      0.00000
    248       0.7753      0.00000
    249       0.8377      0.00000
    250       0.8453      0.00000
    251       0.9026      0.00000
    252       0.9215      0.00000
    253       0.9549      0.00000
    254       0.9640      0.00000
    255       0.9647      0.00000
    256       0.9702      0.00000
    257       0.9918      0.00000
    258       1.0000      0.00000
    259       1.0106      0.00000
    260       1.0173      0.00000
    261       1.0455      0.00000
    262       1.0589      0.00000
    263       1.1009      0.00000
    264       1.1163      0.00000
    265       1.1233      0.00000
    266       1.1472      0.00000
    267       1.1787      0.00000
    268       1.2383      0.00000
    269       1.2731      0.00000
    270       1.2830      0.00000
    271       1.3175      0.00000
    272       1.3482      0.00000
    273       1.3668      0.00000
    274       1.3819      0.00000
    275       1.3985      0.00000
    276       1.4259      0.00000
    277       1.4289      0.00000
    278       1.4520      0.00000
    279       1.4755      0.00000
    280       1.4864      0.00000
    281       1.5095      0.00000
    282       1.5257      0.00000
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    284       1.5779      0.00000
    285       1.5826      0.00000
    286       1.5935      0.00000
    287       1.5986      0.00000
    288       1.6126      0.00000
    289       1.6351      0.00000
    290       1.6450      0.00000
    291       1.6618      0.00000
    292       1.6716      0.00000
    293       1.7001      0.00000
    294       1.7434      0.00000
    295       1.7502      0.00000
    296       1.7766      0.00000
    297       1.8191      0.00000
    298       1.8291      0.00000
    299       1.8531      0.00000
    300       1.8873      0.00000
    301       1.9138      0.00000
    302       1.9402      0.00000
    303       1.9855      0.00000
    304       1.9887      0.00000
    305       2.0144      0.00000
    306       2.0432      0.00000
    307       2.0648      0.00000
    308       2.0959      0.00000
    309       2.1222      0.00000
    310       2.1424      0.00000
    311       2.1507      0.00000
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    313       2.2116      0.00000
    314       2.2499      0.00000
    315       2.2636      0.00000
    316       2.2748      0.00000

 k-point     4 :       0.0000    0.0000    0.2000
  band No.  band energies     occupation 
      1     -21.1587      2.00000
      2     -21.1474      2.00000
      3     -21.1411      2.00000
      4     -21.1316      2.00000
      5     -21.1192      2.00000
      6     -21.1057      2.00000
      7     -21.0914      2.00000
      8     -21.0767      2.00000
      9     -21.0675      2.00000
     10     -21.0675      2.00000
     11     -21.0621      2.00000
     12     -21.0576      2.00000
     13     -21.0576      2.00000
     14     -21.0533      2.00000
     15     -21.0533      2.00000
     16     -21.0489      2.00000
     17     -21.0484      2.00000
     18     -21.0476      2.00000
     19     -21.0412      2.00000
     20     -21.0409      2.00000
     21     -21.0356      2.00000
     22     -21.0333      2.00000
     23     -21.0324      2.00000
     24     -21.0252      2.00000
     25     -21.0252      2.00000
     26     -21.0232      2.00000
     27     -21.0175      2.00000
     28     -21.0174      2.00000
     29     -21.0134      2.00000
     30     -21.0098      2.00000
     31     -21.0086      2.00000
     32     -21.0074      2.00000
     33     -21.0036      2.00000
     34     -21.0017      2.00000
     35     -20.9994      2.00000
     36     -20.9987      2.00000
     37     -20.9971      2.00000
     38     -20.9936      2.00000
     39     -20.9885      2.00000
     40     -20.9815      2.00000
     41     -20.9739      2.00000
     42     -20.9670      2.00000
     43     -20.9596      2.00000
     44     -20.9558      2.00000
     45     -20.9476      2.00000
     46     -20.9470      2.00000
     47     -20.9404      2.00000
     48     -20.9404      2.00000
     49     -12.4626      2.00000
     50     -12.4626      2.00000
     51     -12.4536      2.00000
     52     -12.4508      2.00000
     53     -12.4506      2.00000
     54     -12.4453      2.00000
     55     -12.4447      2.00000
     56     -12.4440      2.00000
     57     -12.4397      2.00000
     58     -12.4379      2.00000
     59     -12.4369      2.00000
     60     -12.4367      2.00000
     61     -12.4337      2.00000
     62     -12.4322      2.00000
     63     -12.4286      2.00000
     64     -12.4281      2.00000
     65     -12.4253      2.00000
     66     -12.4242      2.00000
     67     -12.4215      2.00000
     68     -12.4202      2.00000
     69     -12.4192      2.00000
     70     -12.4176      2.00000
     71     -12.4153      2.00000
     72     -12.4143      2.00000
     73     -12.4127      2.00000
     74     -12.4115      2.00000
     75     -12.4075      2.00000
     76     -12.4067      2.00000
     77     -12.4061      2.00000
     78     -12.4045      2.00000
     79     -12.4021      2.00000
     80     -12.4010      2.00000
     81     -12.3968      2.00000
     82     -12.3951      2.00000
     83     -12.3935      2.00000
     84     -12.3930      2.00000
     85     -12.3927      2.00000
     86     -12.3918      2.00000
     87     -12.3909      2.00000
     88     -12.3909      2.00000
     89     -12.3830      2.00000
     90     -12.3828      2.00000
     91     -12.3826      2.00000
     92     -12.3825      2.00000
     93     -12.3814      2.00000
     94     -12.3809      2.00000
     95     -12.3806      2.00000
     96     -12.3801      2.00000
     97      -7.8822      2.00000
     98      -7.8822      2.00000
     99      -7.8668      2.00000
    100      -7.8667      2.00000
    101      -7.8545      2.00000
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    103      -7.8366      2.00000
    104      -7.8361      2.00000
    105      -7.8171      2.00000
    106      -7.8169      2.00000
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    110      -7.8020      2.00000
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    206      -6.7108      2.00000
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    208      -6.6927      2.00000
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    210      -6.6778      2.00000
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    214      -6.6530      2.00000
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    218      -6.6384      2.00000
    219      -6.6319      2.00000
    220      -6.6185      2.00000
    221      -6.6034      2.00000
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    223      -6.5983      2.00000
    224      -6.5870      2.00000
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    232      -6.5356      2.00000
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    238      -6.5150      2.00000
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    240      -6.4997      2.00000
    241       0.5545      0.00000
    242       0.5549      0.00000
    243       0.5884      0.00000
    244       0.5893      0.00000
    245       0.5933      0.00000
    246       0.5939      0.00000
    247       0.6203      0.00000
    248       0.6225      0.00000
    249       0.6316      0.00000
    250       0.6319      0.00000
    251       0.6517      0.00000
    252       0.6571      0.00000
    253       0.6871      0.00000
    254       0.6960      0.00000
    255       0.6994      0.00000
    256       0.7070      0.00000
    257       0.7448      0.00000
    258       0.7607      0.00000
    259       0.7632      0.00000
    260       0.7719      0.00000
    261       0.7930      0.00000
    262       0.8034      0.00000
    263       0.8084      0.00000
    264       0.8182      0.00000
    265       0.8204      0.00000
    266       0.8328      0.00000
    267       0.8346      0.00000
    268       0.8499      0.00000
    269       0.8505      0.00000
    270       0.8707      0.00000
    271       0.9120      0.00000
    272       0.9213      0.00000
    273       0.9314      0.00000
    274       0.9728      0.00000
    275       0.9966      0.00000
    276       0.9967      0.00000
    277       1.0260      0.00000
    278       1.0394      0.00000
    279       1.0547      0.00000
    280       1.0554      0.00000
    281       1.0604      0.00000
    282       1.0767      0.00000
    283       1.0978      0.00000
    284       1.0979      0.00000
    285       1.1257      0.00000
    286       1.1503      0.00000
    287       1.1834      0.00000
    288       1.2059      0.00000
    289       1.2342      0.00000
    290       1.2381      0.00000
    291       1.2663      0.00000
    292       1.3503      0.00000
    293       1.3669      0.00000
    294       1.4360      0.00000
    295       1.4447      0.00000
    296       1.5056      0.00000
    297       1.5160      0.00000
    298       1.5181      0.00000
    299       1.5342      0.00000
    300       1.5362      0.00000
    301       1.5431      0.00000
    302       1.5600      0.00000
    303       1.5695      0.00000
    304       1.5698      0.00000
    305       1.5771      0.00000
    306       1.5894      0.00000
    307       1.6152      0.00000
    308       1.6155      0.00000
    309       1.6234      0.00000
    310       1.6513      0.00000
    311       1.6795      0.00000
    312       1.6844      0.00000
    313       1.6906      0.00000
    314       1.7256      0.00000
    315       1.7269      0.00000
    316       1.7637      0.00000

 k-point     5 :       0.0000    0.2000    0.2000
  band No.  band energies     occupation 
      1     -21.1540      2.00000
      2     -21.1428      2.00000
      3     -21.1366      2.00000
      4     -21.1273      2.00000
      5     -21.1152      2.00000
      6     -21.1020      2.00000
      7     -21.0944      2.00000
      8     -21.0880      2.00000
      9     -21.0840      2.00000
     10     -21.0792      2.00000
     11     -21.0736      2.00000
     12     -21.0728      2.00000
     13     -21.0639      2.00000
     14     -21.0595      2.00000
     15     -21.0541      2.00000
     16     -21.0463      2.00000
     17     -21.0437      2.00000
     18     -21.0432      2.00000
     19     -21.0345      2.00000
     20     -21.0339      2.00000
     21     -21.0336      2.00000
     22     -21.0299      2.00000
     23     -21.0266      2.00000
     24     -21.0247      2.00000
     25     -21.0229      2.00000
     26     -21.0207      2.00000
     27     -21.0180      2.00000
     28     -21.0147      2.00000
     29     -21.0131      2.00000
     30     -21.0106      2.00000
     31     -21.0080      2.00000
     32     -21.0076      2.00000
     33     -21.0016      2.00000
     34     -21.0004      2.00000
     35     -20.9951      2.00000
     36     -20.9916      2.00000
     37     -20.9894      2.00000
     38     -20.9856      2.00000
     39     -20.9829      2.00000
     40     -20.9808      2.00000
     41     -20.9760      2.00000
     42     -20.9699      2.00000
     43     -20.9629      2.00000
     44     -20.9590      2.00000
     45     -20.9508      2.00000
     46     -20.9502      2.00000
     47     -20.9436      2.00000
     48     -20.9435      2.00000
     49     -12.4638      2.00000
     50     -12.4577      2.00000
     51     -12.4549      2.00000
     52     -12.4521      2.00000
     53     -12.4468      2.00000
     54     -12.4459      2.00000
     55     -12.4450      2.00000
     56     -12.4410      2.00000
     57     -12.4404      2.00000
     58     -12.4394      2.00000
     59     -12.4376      2.00000
     60     -12.4360      2.00000
     61     -12.4337      2.00000
     62     -12.4319      2.00000
     63     -12.4305      2.00000
     64     -12.4274      2.00000
     65     -12.4260      2.00000
     66     -12.4234      2.00000
     67     -12.4224      2.00000
     68     -12.4213      2.00000
     69     -12.4207      2.00000
     70     -12.4188      2.00000
     71     -12.4153      2.00000
     72     -12.4146      2.00000
     73     -12.4129      2.00000
     74     -12.4119      2.00000
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     88     -12.3888      2.00000
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    240      -6.5039      2.00000
    241       0.5022      0.00000
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    246       0.5858      0.00000
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    248       0.6280      0.00000
    249       0.6540      0.00000
    250       0.6577      0.00000
    251       0.6720      0.00000
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    275       0.9588      0.00000
    276       0.9865      0.00000
    277       1.0165      0.00000
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    280       1.0833      0.00000
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    300       1.4667      0.00000
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    304       1.5667      0.00000
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    306       1.6150      0.00000
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    313       1.7314      0.00000
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    315       1.7487      0.00000
    316       1.7777      0.00000

 k-point     6 :       0.0000    0.4000    0.2000
  band No.  band energies     occupation 
      1     -21.1405      2.00000
      2     -21.1294      2.00000
      3     -21.1236      2.00000
      4     -21.1198      2.00000
      5     -21.1150      2.00000
      6     -21.1090      2.00000
      7     -21.1037      2.00000
      8     -21.1035      2.00000
      9     -21.0960      2.00000
     10     -21.0912      2.00000
     11     -21.0856      2.00000
     12     -21.0782      2.00000
     13     -21.0744      2.00000
     14     -21.0650      2.00000
     15     -21.0626      2.00000
     16     -21.0518      2.00000
     17     -21.0507      2.00000
     18     -21.0403      2.00000
     19     -21.0388      2.00000
     20     -21.0294      2.00000
     21     -21.0287      2.00000
     22     -21.0271      2.00000
     23     -21.0221      2.00000
     24     -21.0185      2.00000
     25     -21.0183      2.00000
     26     -21.0161      2.00000
     27     -21.0145      2.00000
     28     -21.0122      2.00000
     29     -21.0096      2.00000
     30     -21.0081      2.00000
     31     -21.0031      2.00000
     32     -20.9996      2.00000
     33     -20.9976      2.00000
     34     -20.9928      2.00000
     35     -20.9891      2.00000
     36     -20.9870      2.00000
     37     -20.9827      2.00000
     38     -20.9806      2.00000
     39     -20.9757      2.00000
     40     -20.9741      2.00000
     41     -20.9717      2.00000
     42     -20.9690      2.00000
     43     -20.9663      2.00000
     44     -20.9657      2.00000
     45     -20.9596      2.00000
     46     -20.9590      2.00000
     47     -20.9524      2.00000
     48     -20.9523      2.00000
     49     -12.4618      2.00000
     50     -12.4582      2.00000
     51     -12.4506      2.00000
     52     -12.4502      2.00000
     53     -12.4476      2.00000
     54     -12.4457      2.00000
     55     -12.4432      2.00000
     56     -12.4421      2.00000
     57     -12.4400      2.00000
     58     -12.4391      2.00000
     59     -12.4386      2.00000
     60     -12.4341      2.00000
     61     -12.4329      2.00000
     62     -12.4319      2.00000
     63     -12.4313      2.00000
     64     -12.4279      2.00000
     65     -12.4271      2.00000
     66     -12.4267      2.00000
     67     -12.4240      2.00000
     68     -12.4221      2.00000
     69     -12.4207      2.00000
     70     -12.4198      2.00000
     71     -12.4179      2.00000
     72     -12.4149      2.00000
     73     -12.4136      2.00000
     74     -12.4118      2.00000
     75     -12.4106      2.00000
     76     -12.4102      2.00000
     77     -12.4090      2.00000
     78     -12.4038      2.00000
     79     -12.4032      2.00000
     80     -12.4028      2.00000
     81     -12.4022      2.00000
     82     -12.4008      2.00000
     83     -12.3991      2.00000
     84     -12.3959      2.00000
     85     -12.3957      2.00000
     86     -12.3946      2.00000
     87     -12.3942      2.00000
     88     -12.3933      2.00000
     89     -12.3875      2.00000
     90     -12.3834      2.00000
     91     -12.3814      2.00000
     92     -12.3791      2.00000
     93     -12.3694      2.00000
     94     -12.3683      2.00000
     95     -12.3681      2.00000
     96     -12.3675      2.00000
     97      -7.9135      2.00000
     98      -7.8964      2.00000
     99      -7.8866      2.00000
    100      -7.8816      2.00000
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    200      -6.8438      2.00000
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    205      -6.7715      2.00000
    206      -6.7607      2.00000
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    208      -6.7265      2.00000
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    210      -6.6937      2.00000
    211      -6.6867      2.00000
    212      -6.6729      2.00000
    213      -6.6698      2.00000
    214      -6.6495      2.00000
    215      -6.6329      2.00000
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    218      -6.6109      2.00000
    219      -6.5934      2.00000
    220      -6.5914      2.00000
    221      -6.5751      2.00000
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    223      -6.5666      2.00000
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    225      -6.5521      2.00000
    226      -6.5468      2.00000
    227      -6.5452      2.00000
    228      -6.5405      2.00000
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    230      -6.5364      2.00000
    231      -6.5341      2.00000
    232      -6.5325      2.00000
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    236      -6.5226      2.00000
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    238      -6.5129      2.00000
    239      -6.5120      2.00000
    240      -6.5118      2.00000
    241       0.4729      0.00000
    242       0.4748      0.00000
    243       0.5000      0.00000
    244       0.5122      0.00000
    245       0.5309      0.00000
    246       0.5612      0.00000
    247       0.5756      0.00000
    248       0.6258      0.00000
    249       0.6341      0.00000
    250       0.6786      0.00000
    251       0.7111      0.00000
    252       0.7211      0.00000
    253       0.7263      0.00000
    254       0.7369      0.00000
    255       0.7544      0.00000
    256       0.7629      0.00000
    257       0.7663      0.00000
    258       0.7763      0.00000
    259       0.7776      0.00000
    260       0.7844      0.00000
    261       0.7871      0.00000
    262       0.7889      0.00000
    263       0.7925      0.00000
    264       0.8016      0.00000
    265       0.8075      0.00000
    266       0.8139      0.00000
    267       0.8195      0.00000
    268       0.8279      0.00000
    269       0.8321      0.00000
    270       0.8598      0.00000
    271       0.8987      0.00000
    272       0.9368      0.00000
    273       0.9380      0.00000
    274       0.9914      0.00000
    275       1.0148      0.00000
    276       1.0376      0.00000
    277       1.0529      0.00000
    278       1.0856      0.00000
    279       1.1096      0.00000
    280       1.1193      0.00000
    281       1.1569      0.00000
    282       1.1651      0.00000
    283       1.1731      0.00000
    284       1.1915      0.00000
    285       1.2173      0.00000
    286       1.2197      0.00000
    287       1.2431      0.00000
    288       1.2632      0.00000
    289       1.2760      0.00000
    290       1.2821      0.00000
    291       1.2974      0.00000
    292       1.3016      0.00000
    293       1.3156      0.00000
    294       1.3433      0.00000
    295       1.3509      0.00000
    296       1.3722      0.00000
    297       1.3803      0.00000
    298       1.3931      0.00000
    299       1.4115      0.00000
    300       1.4411      0.00000
    301       1.4588      0.00000
    302       1.4804      0.00000
    303       1.4889      0.00000
    304       1.5241      0.00000
    305       1.5389      0.00000
    306       1.5616      0.00000
    307       1.5776      0.00000
    308       1.6238      0.00000
    309       1.6350      0.00000
    310       1.6801      0.00000
    311       1.6973      0.00000
    312       1.7276      0.00000
    313       1.7635      0.00000
    314       1.7819      0.00000
    315       1.8301      0.00000
    316       1.8445      0.00000

 k-point     7 :       0.0000    0.0000    0.4000
  band No.  band energies     occupation 
      1     -21.0658      2.00000
      2     -21.0559      2.00000
      3     -21.0516      2.00000
      4     -21.0467      2.00000
      5     -21.0394      2.00000
      6     -21.0317      2.00000
      7     -21.0238      2.00000
      8     -21.0238      2.00000
      9     -21.0237      2.00000
     10     -21.0159      2.00000
     11     -21.0153      2.00000
     12     -21.0152      2.00000
     13     -21.0113      2.00000
     14     -21.0112      2.00000
     15     -21.0092      2.00000
     16     -21.0089      2.00000
     17     -21.0083      2.00000
     18     -21.0057      2.00000
     19     -21.0054      2.00000
     20     -21.0023      2.00000
     21     -21.0016      2.00000
     22     -21.0005      2.00000
     23     -20.9974      2.00000
     24     -20.9970      2.00000
     25     -20.9961      2.00000
     26     -20.9940      2.00000
     27     -20.9937      2.00000
     28     -20.9916      2.00000
     29     -20.9893      2.00000
     30     -20.9889      2.00000
     31     -20.9875      2.00000
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    305       0.9695      0.00000
    306       0.9811      0.00000
    307       0.9889      0.00000
    308       0.9919      0.00000
    309       1.0019      0.00000
    310       1.0077      0.00000
    311       1.0243      0.00000
    312       1.0371      0.00000
    313       1.0461      0.00000
    314       1.0507      0.00000
    315       1.0619      0.00000
    316       1.0705      0.00000

 k-point     9 :       0.0000    0.4000    0.4000
  band No.  band energies     occupation 
      1     -21.0571      2.00000
      2     -21.0475      2.00000
      3     -21.0474      2.00000
      4     -21.0433      2.00000
      5     -21.0390      2.00000
      6     -21.0380      2.00000
      7     -21.0340      2.00000
      8     -21.0323      2.00000
      9     -21.0303      2.00000
     10     -21.0253      2.00000
     11     -21.0245      2.00000
     12     -21.0183      2.00000
     13     -21.0179      2.00000
     14     -21.0118      2.00000
     15     -21.0110      2.00000
     16     -21.0056      2.00000
     17     -21.0042      2.00000
     18     -21.0034      2.00000
     19     -21.0004      2.00000
     20     -20.9985      2.00000
     21     -20.9982      2.00000
     22     -20.9958      2.00000
     23     -20.9945      2.00000
     24     -20.9931      2.00000
     25     -20.9921      2.00000
     26     -20.9910      2.00000
     27     -20.9901      2.00000
     28     -20.9897      2.00000
     29     -20.9889      2.00000
     30     -20.9886      2.00000
     31     -20.9870      2.00000
     32     -20.9865      2.00000
     33     -20.9854      2.00000
     34     -20.9851      2.00000
     35     -20.9835      2.00000
     36     -20.9835      2.00000
     37     -20.9824      2.00000
     38     -20.9822      2.00000
     39     -20.9803      2.00000
     40     -20.9803      2.00000
     41     -20.9781      2.00000
     42     -20.9781      2.00000
     43     -20.9760      2.00000
     44     -20.9760      2.00000
     45     -20.9691      2.00000
     46     -20.9691      2.00000
     47     -20.9580      2.00000
     48     -20.9580      2.00000
     49     -12.8129      2.00000
     50     -12.8115      2.00000
     51     -12.8054      2.00000
     52     -12.8035      2.00000
     53     -12.8012      2.00000
     54     -12.8000      2.00000
     55     -12.7959      2.00000
     56     -12.7948      2.00000
     57     -12.7944      2.00000
     58     -12.7928      2.00000
     59     -12.7898      2.00000
     60     -12.7891      2.00000
     61     -12.7884      2.00000
     62     -12.7882      2.00000
     63     -12.7848      2.00000
     64     -12.7839      2.00000
     65     -12.7804      2.00000
     66     -12.7801      2.00000
     67     -12.7782      2.00000
     68     -12.7777      2.00000
     69     -12.7729      2.00000
     70     -12.7728      2.00000
     71     -12.7710      2.00000
     72     -12.7709      2.00000
     73     -12.7663      2.00000
     74     -12.7663      2.00000
     75     -12.7651      2.00000
     76     -12.7650      2.00000
     77     -12.7602      2.00000
     78     -12.7599      2.00000
     79     -12.7573      2.00000
     80     -12.7572      2.00000
     81     -12.7563      2.00000
     82     -12.7563      2.00000
     83     -12.7512      2.00000
     84     -12.7511      2.00000
     85     -12.7505      2.00000
     86     -12.7504      2.00000
     87     -12.7491      2.00000
     88     -12.7489      2.00000
     89     -12.7384      2.00000
     90     -12.7381      2.00000
     91     -12.7327      2.00000
     92     -12.7325      2.00000
     93     -12.7211      2.00000
     94     -12.7210      2.00000
     95     -12.7199      2.00000
     96     -12.7198      2.00000
     97      -7.3955      2.00000
     98      -7.3944      2.00000
     99      -7.3760      2.00000
    100      -7.3702      2.00000
    101      -7.3578      2.00000
    102      -7.3444      2.00000
    103      -7.3328      2.00000
    104      -7.3112      2.00000
    105      -7.3082      2.00000
    106      -7.2982      2.00000
    107      -7.2902      2.00000
    108      -7.2866      2.00000
    109      -7.2839      2.00000
    110      -7.2824      2.00000
    111      -7.2815      2.00000
    112      -7.2784      2.00000
    113      -7.2764      2.00000
    114      -7.2721      2.00000
    115      -7.2673      2.00000
    116      -7.2649      2.00000
    117      -7.2637      2.00000
    118      -7.2600      2.00000
    119      -7.2496      2.00000
    120      -7.2484      2.00000
    121      -7.2454      2.00000
    122      -7.2436      2.00000
    123      -7.2314      2.00000
    124      -7.2237      2.00000
    125      -7.2214      2.00000
    126      -7.2184      2.00000
    127      -7.2106      2.00000
    128      -7.1986      2.00000
    129      -7.1924      2.00000
    130      -7.1902      2.00000
    131      -7.1765      2.00000
    132      -7.1725      2.00000
    133      -7.1635      2.00000
    134      -7.1584      2.00000
    135      -7.1502      2.00000
    136      -7.1437      2.00000
    137      -7.1369      2.00000
    138      -7.1333      2.00000
    139      -7.1282      2.00000
    140      -7.1198      2.00000
    141      -7.1160      2.00000
    142      -7.1043      2.00000
    143      -7.1002      2.00000
    144      -7.0892      2.00000
    145      -7.0840      2.00000
    146      -7.0757      2.00000
    147      -7.0742      2.00000
    148      -7.0677      2.00000
    149      -7.0640      2.00000
    150      -7.0550      2.00000
    151      -7.0392      2.00000
    152      -7.0363      2.00000
    153      -7.0345      2.00000
    154      -7.0301      2.00000
    155      -7.0136      2.00000
    156      -7.0087      2.00000
    157      -7.0047      2.00000
    158      -7.0003      2.00000
    159      -6.9976      2.00000
    160      -6.9936      2.00000
    161      -6.9836      2.00000
    162      -6.9805      2.00000
    163      -6.9769      2.00000
    164      -6.9725      2.00000
    165      -6.9625      2.00000
    166      -6.9572      2.00000
    167      -6.9503      2.00000
    168      -6.9438      2.00000
    169      -6.9410      2.00000
    170      -6.9299      2.00000
    171      -6.9194      2.00000
    172      -6.9131      2.00000
    173      -6.9084      2.00000
    174      -6.8966      2.00000
    175      -6.8859      2.00000
    176      -6.8839      2.00000
    177      -6.8799      2.00000
    178      -6.8789      2.00000
    179      -6.8746      2.00000
    180      -6.8723      2.00000
    181      -6.8695      2.00000
    182      -6.8658      2.00000
    183      -6.8635      2.00000
    184      -6.8591      2.00000
    185      -6.8547      2.00000
    186      -6.8529      2.00000
    187      -6.8519      2.00000
    188      -6.8485      2.00000
    189      -6.8446      2.00000
    190      -6.8412      2.00000
    191      -6.8335      2.00000
    192      -6.8303      2.00000
    193      -6.8281      2.00000
    194      -6.8264      2.00000
    195      -6.8242      2.00000
    196      -6.8224      2.00000
    197      -6.8168      2.00000
    198      -6.8140      2.00000
    199      -6.8126      2.00000
    200      -6.8099      2.00000
    201      -6.8076      2.00000
    202      -6.8060      2.00000
    203      -6.8047      2.00000
    204      -6.8031      2.00000
    205      -6.7993      2.00000
    206      -6.7981      2.00000
    207      -6.7954      2.00000
    208      -6.7947      2.00000
    209      -6.7901      2.00000
    210      -6.7882      2.00000
    211      -6.7852      2.00000
    212      -6.7806      2.00000
    213      -6.7786      2.00000
    214      -6.7743      2.00000
    215      -6.7707      2.00000
    216      -6.7672      2.00000
    217      -6.7655      2.00000
    218      -6.7644      2.00000
    219      -6.7578      2.00000
    220      -6.7567      2.00000
    221      -6.7537      2.00000
    222      -6.7495      2.00000
    223      -6.7453      2.00000
    224      -6.7438      2.00000
    225      -6.7409      2.00000
    226      -6.7346      2.00000
    227      -6.7339      2.00000
    228      -6.7296      2.00000
    229      -6.7262      2.00000
    230      -6.7256      2.00000
    231      -6.7197      2.00000
    232      -6.7146      2.00000
    233      -6.7104      2.00000
    234      -6.7057      2.00000
    235      -6.6997      2.00000
    236      -6.6992      2.00000
    237      -6.6960      2.00000
    238      -6.6931      2.00000
    239      -6.6852      2.00000
    240      -6.6805      2.00000
    241       0.1470      0.00000
    242       0.1551      0.00000
    243       0.1911      0.00000
    244       0.2032      0.00000
    245       0.2489      0.00000
    246       0.2680      0.00000
    247       0.3296      0.00000
    248       0.3573      0.00000
    249       0.4166      0.00000
    250       0.4202      0.00000
    251       0.4263      0.00000
    252       0.4353      0.00000
    253       0.4457      0.00000
    254       0.4476      0.00000
    255       0.4528      0.00000
    256       0.4609      0.00000
    257       0.4700      0.00000
    258       0.4789      0.00000
    259       0.4849      0.00000
    260       0.4937      0.00000
    261       0.5049      0.00000
    262       0.5205      0.00000
    263       0.5248      0.00000
    264       0.5325      0.00000
    265       0.5369      0.00000
    266       0.5528      0.00000
    267       0.5571      0.00000
    268       0.5689      0.00000
    269       0.5712      0.00000
    270       0.5757      0.00000
    271       0.5838      0.00000
    272       0.5939      0.00000
    273       0.6024      0.00000
    274       0.6163      0.00000
    275       0.6257      0.00000
    276       0.6271      0.00000
    277       0.6484      0.00000
    278       0.6621      0.00000
    279       0.6738      0.00000
    280       0.6854      0.00000
    281       0.7097      0.00000
    282       0.7188      0.00000
    283       0.7312      0.00000
    284       0.7363      0.00000
    285       0.7452      0.00000
    286       0.7525      0.00000
    287       0.7559      0.00000
    288       0.7616      0.00000
    289       0.7711      0.00000
    290       0.7783      0.00000
    291       0.7892      0.00000
    292       0.7990      0.00000
    293       0.8042      0.00000
    294       0.8084      0.00000
    295       0.8242      0.00000
    296       0.8366      0.00000
    297       0.8487      0.00000
    298       0.8694      0.00000
    299       0.8771      0.00000
    300       0.8929      0.00000
    301       0.8942      0.00000
    302       0.9079      0.00000
    303       0.9339      0.00000
    304       0.9365      0.00000
    305       0.9484      0.00000
    306       0.9696      0.00000
    307       0.9783      0.00000
    308       0.9888      0.00000
    309       1.0014      0.00000
    310       1.0059      0.00000
    311       1.0160      0.00000
    312       1.0243      0.00000
    313       1.0370      0.00000
    314       1.0455      0.00000
    315       1.0523      0.00000
    316       1.0728      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
 10.229  13.603   0.000  -0.005  -0.000  -0.000   0.019   0.000
 13.603  18.089   0.000  -0.006  -0.000  -0.000   0.025   0.000
  0.000   0.000  -4.339  -0.000   0.000   8.488   0.000  -0.000
 -0.005  -0.006  -0.000  -4.370   0.000   0.000   8.534  -0.000
 -0.000  -0.000   0.000   0.000  -4.339  -0.000  -0.000   8.488
 -0.000  -0.000   8.488   0.000  -0.000 -18.738  -0.000   0.000
  0.019   0.025   0.000   8.534  -0.000  -0.000 -18.804   0.000
  0.000   0.000  -0.000  -0.000   8.488   0.000   0.000 -18.738
 total augmentation occupancy for first ion, spin component:           1
  8.586  -3.839   0.000  -1.187  -0.002   0.000  -0.224  -0.000
 -3.839   1.841  -0.000   0.762   0.002  -0.000   0.136  -0.000
  0.000  -0.000   1.179   0.000  -0.000   0.073   0.000  -0.000
 -1.187   0.762   0.000   2.362  -0.000   0.000   0.247  -0.000
 -0.002   0.002  -0.000  -0.000   1.181  -0.000  -0.000   0.073
  0.000  -0.000   0.073   0.000  -0.000   0.005   0.000  -0.000
 -0.224   0.136   0.000   0.247  -0.000   0.000   0.030  -0.000
 -0.000  -0.000  -0.000  -0.000   0.073  -0.000  -0.000   0.005


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


    CHARGE:  cpu time     12.2727: real time     12.3459
    FORLOC:  cpu time      1.0472: real time      1.0522
    FORNL :  cpu time    140.2891: real time    141.5616
    STRESS:  cpu time    717.2209: real time    723.0049
    FORCOR:  cpu time      2.3527: real time      2.3641
    FORHAR:  cpu time      1.4452: real time      1.4525
    MIXING:  cpu time      0.1867: real time      0.1878
    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)   -9.54486

 E6    (eV) :    -7.1377
 E8    (eV) :    -2.4072
 % E8        : 25.22
    FORVDW:  cpu time      1.4502: real time      1.4567

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   274.08110   274.08110   274.08110
  Ewald  ************533780.87820783938.52700************    -0.00000    -0.00000
  Hartree************542728.76790782192.37572************     0.00000     0.00000
  E(xc)   -1880.89086 -1879.80573 -1809.31750    -0.08990     0.00000    -0.00000
  Local  ************************************************    -0.00000    -0.00000
  n-local  -669.00143  -669.20181  -926.14530     0.05297     0.00472    -0.00403
  augment    28.67100    28.77206    25.62191    -0.01015    -0.00001    -0.00000
  Kinetic  8403.38907  8401.95676  6936.05074    -0.18943    -0.01153     0.02428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.71970   -11.78978   -10.62491     0.20521     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.23704     0.21738     0.04022     0.01262     0.00000     0.00000
  in kB       0.10147     0.09306     0.01722     0.00540     0.00000     0.00000
  external pressure =        0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3742.64
      direct lattice vectors                 reciprocal lattice vectors
    92.650682693  0.000000000  0.000000000     0.010793229  0.004559344  0.000000000
    -4.018630062  9.513209055  0.000000000     0.000000000  0.105117000  0.000000000
     0.000000000  0.000000000  4.246223031     0.000000000  0.000000000  0.235503409

  length of vectors
    92.650682693 10.327174546  4.246223031     0.011716715  0.105117000  0.235503409


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.166E+04 0.672E+03 -.136E+03   -.166E+04 -.672E+03 0.143E+03   -.439E-01 0.100E-02 -.672E+01   -.198E-01 -.590E-02 -.133E-01
   0.838E+03 0.354E+03 -.133E+03   -.838E+03 -.354E+03 0.140E+03   0.104E-03 0.539E-04 -.686E+01   -.329E-02 -.121E-02 0.410E-02
   0.620E+03 0.262E+03 -.133E+03   -.620E+03 -.262E+03 0.140E+03   0.490E-03 0.189E-03 -.686E+01   -.140E-01 -.596E-02 0.258E-02
   0.693E+03 0.293E+03 -.133E+03   -.693E+03 -.293E+03 0.140E+03   0.334E-03 0.129E-03 -.686E+01   -.107E-01 -.468E-02 0.327E-02
   0.474E+03 0.200E+03 -.133E+03   -.474E+03 -.200E+03 0.140E+03   0.791E-03 0.301E-03 -.686E+01   -.178E-01 -.752E-02 0.123E-03
   -.158E+04 -.682E+03 -.135E+03   0.158E+04 0.682E+03 0.141E+03   0.229E-01 0.238E-01 -.679E+01   0.134E-01 0.681E-02 -.789E-02
   0.547E+03 0.231E+03 -.133E+03   -.547E+03 -.231E+03 0.140E+03   0.652E-03 0.246E-03 -.686E+01   -.164E-01 -.692E-02 0.175E-02
   0.328E+03 0.139E+03 -.133E+03   -.328E+03 -.139E+03 0.140E+03   0.861E-03 0.339E-03 -.686E+01   -.171E-01 -.721E-02 -.265E-02
   -.113E+04 -.478E+03 -.133E+03   0.113E+04 0.478E+03 0.140E+03   -.115E-03 0.197E-05 -.687E+01   -.303E-02 -.183E-02 0.102E-01
   0.401E+03 0.169E+03 -.133E+03   -.401E+03 -.169E+03 0.140E+03   0.867E-03 0.335E-03 -.686E+01   -.181E-01 -.758E-02 -.147E-02
   0.182E+03 0.770E+02 -.133E+03   -.182E+03 -.770E+02 0.140E+03   0.615E-03 0.235E-03 -.686E+01   -.117E-01 -.491E-02 -.463E-02
   0.255E+03 0.108E+03 -.133E+03   -.255E+03 -.108E+03 0.140E+03   0.781E-03 0.300E-03 -.686E+01   -.150E-01 -.631E-02 -.365E-02
   0.365E+02 0.154E+02 -.133E+03   -.365E+02 -.154E+02 0.140E+03   0.137E-03 0.485E-04 -.686E+01   -.261E-02 -.108E-02 -.557E-02
   -.141E+04 -.598E+03 -.133E+03   0.141E+04 0.598E+03 0.140E+03   0.791E-04 0.396E-03 -.686E+01   0.390E-02 0.195E-02 0.560E-02
   -.911E+03 -.385E+03 -.133E+03   0.911E+03 0.385E+03 0.140E+03   -.114E-03 -.434E-04 -.686E+01   0.208E-03 -.198E-03 0.375E-02
   -.120E+04 -.507E+03 -.133E+03   0.120E+04 0.507E+03 0.140E+03   0.360E-04 -.549E-04 -.687E+01   -.238E-02 -.103E-02 0.134E-01
   -.109E+03 -.462E+02 -.133E+03   0.109E+03 0.462E+02 0.140E+03   -.391E-03 -.148E-03 -.686E+01   0.748E-02 0.316E-02 -.518E-02
   -.365E+02 -.154E+02 -.133E+03   0.365E+02 0.154E+02 0.140E+03   -.137E-03 -.485E-04 -.686E+01   0.261E-02 0.108E-02 -.557E-02
   -.255E+03 -.108E+03 -.133E+03   0.255E+03 0.108E+03 0.140E+03   -.781E-03 -.300E-03 -.686E+01   0.150E-01 0.631E-02 -.365E-02
   -.182E+03 -.770E+02 -.133E+03   0.182E+03 0.770E+02 0.140E+03   -.615E-03 -.235E-03 -.686E+01   0.117E-01 0.491E-02 -.463E-02
   -.401E+03 -.169E+03 -.133E+03   0.401E+03 0.169E+03 0.140E+03   -.867E-03 -.335E-03 -.686E+01   0.181E-01 0.758E-02 -.147E-02
   -.128E+04 -.539E+03 -.133E+03   0.128E+04 0.539E+03 0.140E+03   -.863E-04 -.132E-03 -.686E+01   -.807E-03 -.576E-03 0.116E-01
   -.106E+04 -.447E+03 -.133E+03   0.106E+04 0.447E+03 0.140E+03   -.711E-04 -.414E-04 -.686E+01   -.315E-02 -.148E-02 0.764E-02
   -.328E+03 -.139E+03 -.133E+03   0.328E+03 0.139E+03 0.140E+03   -.861E-03 -.339E-03 -.686E+01   0.171E-01 0.721E-02 -.265E-02
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   0.137E+03 0.578E+02 0.141E+03   -.137E+03 -.577E+02 -.179E+03   0.194E-02 0.819E-03 0.372E+02   -.933E-02 -.396E-02 0.475E-02
   0.456E+02 0.193E+02 0.141E+03   -.456E+02 -.192E+02 -.179E+03   0.677E-03 0.278E-03 0.372E+02   -.327E-02 -.135E-02 0.512E-02
   0.319E+03 0.135E+03 0.141E+03   -.319E+03 -.135E+03 -.179E+03   0.395E-02 0.163E-02 0.372E+02   -.188E-01 -.792E-02 0.336E-02
   0.228E+03 0.963E+02 0.141E+03   -.228E+03 -.962E+02 -.179E+03   0.307E-02 0.127E-02 0.372E+02   -.146E-01 -.617E-02 0.420E-02
   0.501E+03 0.212E+03 0.141E+03   -.501E+03 -.212E+03 -.179E+03   0.469E-02 0.195E-02 0.372E+02   -.229E-01 -.962E-02 0.121E-02
   -.957E+03 -.404E+03 0.141E+03   0.957E+03 0.404E+03 -.179E+03   -.176E-02 -.816E-03 0.372E+02   0.825E-02 0.370E-02 -.539E-02
   0.201E+04 0.889E+03 0.143E+03   -.201E+04 -.889E+03 -.180E+03   0.154E-01 0.542E-01 0.373E+02   -.193E-01 -.115E-01 0.672E-02
 -----------------------------------------------------------------------------------------------
   0.613E-05 0.211E-05 -.117E+04   0.909E-12 -.318E-11 0.949E-11   -.173E-17 -.139E-16 0.117E+04   -.125E-05 -.532E-06 -.372E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     21.71123      0.00000      0.06171        -0.005632      0.004678     -0.042020
     33.76712      0.00000      0.06171         0.000006      0.000005     -0.002945
     35.77644      2.37830      2.18482        -0.000111     -0.000051     -0.001690
     33.76712      4.75660      0.06171        -0.000068     -0.000034     -0.002183
     35.77644      7.13491      2.18482        -0.000215     -0.000110      0.000022
     63.90685      7.13491      2.18482         0.001893      0.005275     -0.016197
     37.78575      0.00000      0.06171        -0.000164     -0.000088     -0.000951
     39.79507      2.37830      2.18482        -0.000266     -0.000123      0.001775
     59.88822      2.37830      2.18482        -0.000335     -0.000142     -0.007611
     37.78575      4.75660      0.06171        -0.000254     -0.000124      0.001069
     39.79507      7.13491      2.18482        -0.000189     -0.000099      0.002932
     41.80438      0.00000      0.06171        -0.000235     -0.000114      0.002383
     43.81370      2.37830      2.18482        -0.000034     -0.000025      0.003441
     63.90685      2.37830      2.18482        -0.002804     -0.001295     -0.005305
     57.87890      0.00000      0.06171        -0.000046     -0.000014     -0.002729
     61.89753      0.00000      0.06171        -0.000570     -0.000186     -0.009702
     43.81370      7.13491      2.18482         0.000120      0.000066      0.003229
     45.82301      0.00000      0.06171         0.000034      0.000025      0.003441
     47.83233      2.37830      2.18482         0.000235      0.000114      0.002383
     45.82301      4.75660      0.06171         0.000189      0.000099      0.002932
     47.83233      7.13491      2.18482         0.000254      0.000124      0.001069
     59.88822      7.13491      2.18482        -0.001258     -0.000473     -0.008615
     57.87890      4.75660      0.06171        -0.000235     -0.000081     -0.005697
     49.84164      0.00000      0.06171         0.000266      0.000123      0.001775
     51.85096      2.37830      2.18482         0.000164      0.000088     -0.000951
     55.86959      2.37830      2.18482        -0.000006     -0.000005     -0.002945
     53.86027      0.00000      0.06171         0.000111      0.000051     -0.001690
     49.84164      4.75660      0.06171         0.000215      0.000110      0.000022
     51.85096      7.13491      2.18482         0.000068      0.000034     -0.002183
     41.80438      4.75660      0.06171        -0.000120     -0.000066      0.003229
     53.86027      4.75660      0.06171         0.000023      0.000018     -0.002472
     61.89753      4.75660      0.06171        -0.002015     -0.001270     -0.005711
     27.73918      2.37830      2.18482         0.000570      0.000186     -0.009702
     27.73918      7.13491      2.18482         0.000235      0.000081     -0.005697
     23.72055      7.13491      2.18482         0.002015      0.001270     -0.005711
     21.71123      4.75660      0.06171        -0.001893     -0.005275     -0.016197
     29.74849      0.00000      0.06171         0.000335      0.000142     -0.007611
     65.91616      4.75660      0.06171         0.001100      0.002175     -0.012246
     31.75781      2.37830      2.18482         0.000046      0.000014     -0.002729
     55.86959      7.13491      2.18482        -0.000122     -0.000025     -0.003824
     25.72986      4.75660      0.06171         0.001258      0.000473     -0.008615
     31.75781      7.13491      2.18482        -0.000023     -0.000018     -0.002472
     23.72055      2.37830      2.18482         0.002526      0.001344      0.009645
     67.92548      2.37830      2.18482         0.005632     -0.004678     -0.042020
     65.91616      0.00000      0.06171        -0.002526     -0.001344      0.009645
     29.74849      4.75660      0.06171         0.000122      0.000025     -0.003824
     25.72986      0.00000      0.06171         0.002804      0.001295     -0.005305
     19.70192      7.13491      2.18482        -0.001100     -0.002175     -0.012246
     57.87890      4.75660      1.15413        -0.000080     -0.000008     -0.000106
     53.86027      0.00000      1.15413         0.000421      0.000180      0.000356
     45.82301      0.00000      1.15413         0.000084      0.000042      0.000773
     47.83233      2.37830      3.27724         0.000521      0.000225      0.000777
     59.88822      7.13491      3.27724        -0.000349     -0.000146     -0.000083
     55.86959      2.37830      3.27724         0.000140      0.000060      0.000031
     29.74849      4.75660      1.15413         0.000015     -0.000026      0.000011
     45.82301      4.75660      1.15413         0.000417      0.000181      0.000787
     47.83233      7.13491      3.27724         0.000628      0.000259      0.000713
     43.81370      7.13491      3.27724         0.000267      0.000119      0.000777
     65.91616      4.75660      1.15413        -0.000833      0.000208      0.018890
     49.84164      0.00000      1.15413         0.000605      0.000250      0.000757
     51.85096      2.37830      3.27724         0.000525      0.000223      0.000530
     19.70192      7.13491      3.27724         0.000833     -0.000208      0.018890
     23.72055      2.37830      3.27724         0.001281      0.000228     -0.000846
     21.71123      0.00000      1.15413         0.000257      0.000681      0.038837
     49.84164      4.75660      1.15413         0.000601      0.000250      0.000610
     51.85096      7.13491      3.27724         0.000316      0.000141      0.000222
     23.72055      7.13491      3.27724         0.000482      0.000348      0.000268
     21.71123      4.75660      1.15413         0.000826     -0.000672      0.019283
     43.81370      2.37830      3.27724        -0.000084     -0.000042      0.000773
     25.72986      0.00000      1.15413         0.000714      0.000285      0.000244
     31.75781      7.13491      3.27724        -0.000213     -0.000103      0.000118
     31.75781      2.37830      3.27724        -0.000062     -0.000038      0.000077
     33.76712      0.00000      1.15413        -0.000140     -0.000060      0.000031
     35.77644      2.37830      3.27724        -0.000421     -0.000180      0.000356
     63.90685      7.13491      3.27724        -0.000826      0.000672      0.019283
     61.89753      4.75660      1.15413        -0.000482     -0.000348      0.000268
     29.74849      0.00000      1.15413         0.000109      0.000044     -0.000193
     33.76712      4.75660      1.15413        -0.000316     -0.000141      0.000222
     35.77644      7.13491      3.27724        -0.000601     -0.000250      0.000610
     59.88822      2.37830      3.27724        -0.000109     -0.000044     -0.000193
     65.91616      0.00000      1.15413        -0.001281     -0.000228     -0.000846
     41.80438      4.75660      1.15413        -0.000267     -0.000119      0.000777
     67.92548      2.37830      3.27724        -0.000257     -0.000681      0.038837
     39.79507      2.37830      3.27724        -0.000605     -0.000250      0.000757
     27.73918      7.13491      3.27724         0.000080      0.000008     -0.000106
     55.86959      7.13491      3.27724        -0.000015      0.000026      0.000011
     25.72986      4.75660      1.15413         0.000349      0.000146     -0.000083
     37.78575      4.75660      1.15413        -0.000628     -0.000259      0.000713
     39.79507      7.13491      3.27724        -0.000417     -0.000181      0.000787
     63.90685      2.37830      3.27724        -0.000714     -0.000285      0.000244
     61.89753      0.00000      1.15413        -0.000155     -0.000033     -0.000191
     41.80438      0.00000      1.15413        -0.000521     -0.000225      0.000777
     53.86027      4.75660      1.15413         0.000213      0.000103      0.000118
     27.73918      2.37830      3.27724         0.000155      0.000033     -0.000191
     37.78575      0.00000      1.15413        -0.000525     -0.000223      0.000530
     57.87890      0.00000      1.15413         0.000062      0.000038      0.000077
     61.89753      0.00000      3.14801        -0.000354     -0.000151      0.008374
     59.88822      2.37830      1.02490        -0.000128     -0.000007      0.006755
     57.87890      4.75660      3.14801         0.000010      0.000013      0.005231
     59.88822      7.13491      1.02490        -0.001107     -0.000417      0.007055
     63.90685      2.37830      1.02490        -0.003033     -0.001410      0.004019
     61.89753      4.75660      3.14801        -0.002028     -0.001189      0.004540
     63.90685      7.13491      1.02490         0.005678      0.010092     -0.002812
     65.91616      0.00000      3.14801        -0.003586     -0.001609     -0.008212
     67.92548      2.37830      1.02490         0.014099     -0.004724      0.003888
     57.87890      0.00000      3.14801        -0.000032     -0.000009      0.002832
     55.86959      7.13491      1.02490         0.000055      0.000018      0.003699
     43.81370      7.13491      1.02490        -0.000477     -0.000203     -0.003594
     55.86959      2.37830      1.02490        -0.000220     -0.000103      0.003189
     35.77644      2.37830      1.02490         0.000972      0.000421      0.001544
     33.76712      0.00000      3.14801         0.000220      0.000103      0.003189
     31.75781      7.13491      1.02490         0.000505      0.000230      0.002678
     29.74849      4.75660      3.14801        -0.000055     -0.000018      0.003699
     31.75781      2.37830      1.02490         0.000032      0.000009      0.002832
     29.74849      0.00000      3.14801         0.000128      0.000007      0.006755
     33.76712      4.75660      3.14801         0.000759      0.000338      0.002242
     27.73918      7.13491      1.02490        -0.000010     -0.000013      0.005231
     27.73918      2.37830      1.02490         0.000354      0.000151      0.008374
     25.72986      0.00000      3.14801         0.003033      0.001410      0.004019
     23.72055      7.13491      1.02490         0.002028      0.001189      0.004540
     21.71123      4.75660      3.14801        -0.005678     -0.010092     -0.002812
     23.72055      2.37830      1.02490         0.003586      0.001609     -0.008212
     21.71123      0.00000      3.14801        -0.014099      0.004724      0.003888
     25.72986      4.75660      3.14801         0.001107      0.000417      0.007055
     35.77644      7.13491      1.02490         0.001196      0.000513     -0.000386
     37.78575      0.00000      3.14801         0.001113      0.000484      0.000599
     39.79507      2.37830      1.02490         0.001149      0.000474     -0.002220
     53.86027      0.00000      3.14801        -0.000972     -0.000421      0.001544
     51.85096      7.13491      1.02490        -0.000759     -0.000338      0.002242
     49.84164      4.75660      3.14801        -0.001196     -0.000513     -0.000386
     51.85096      2.37830      1.02490        -0.001113     -0.000484      0.000599
     49.84164      0.00000      3.14801        -0.001149     -0.000474     -0.002220
     47.83233      7.13491      1.02490        -0.001210     -0.000511     -0.001482
     45.82301      4.75660      3.14801        -0.000764     -0.000318     -0.003343
     47.83233      2.37830      1.02490        -0.001005     -0.000407     -0.002818
     45.82301      0.00000      3.14801        -0.000173     -0.000067     -0.003766
     65.91616      4.75660      3.14801         0.004895      0.007359     -0.005256
     41.80438      4.75660      3.14801         0.000477      0.000203     -0.003594
     43.81370      2.37830      1.02490         0.000173      0.000067     -0.003766
     41.80438      0.00000      3.14801         0.001005      0.000407     -0.002818
     39.79507      7.13491      1.02490         0.000764      0.000318     -0.003343
     37.78575      4.75660      3.14801         0.001210      0.000511     -0.001482
     53.86027      4.75660      3.14801        -0.000505     -0.000230      0.002678
     19.70192      7.13491      1.02490        -0.004895     -0.007359     -0.005256
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000002      0.004823


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -969.25441691 eV

  energy  without entropy=     -969.25441691  energy(sigma->0) =     -969.25441691
 


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


    POTLOK:  cpu time      1.6613: real time      1.6720


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


 writing wavefunctions
     LOOP+:  cpu time  23833.1041: real time  24025.6541
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1213478. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     232259. kBytes
   fftplans  :     107054. kBytes
   grid      :     185886. kBytes
   one-center:        110. kBytes
   wavefun   :     658169. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    24017.547
                            User time (sec):    23799.608
                          System time (sec):      217.939
                         Elapsed time (sec):    24211.916
  
                   Maximum memory used (kb):     2060336.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3101036
                          Major page faults:          127
                 Voluntary context switches:         1360
