 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.29  22:44:54
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


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

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.701-  64 1.09 102 1.16
   2  0.000  0.000  0.375-  73 1.09 124 1.16
   3  0.500  0.167  0.412-  74 1.09 110 1.16
   4  0.000  0.333  0.393-  78 1.09 115 1.16
   5  0.500  0.500  0.430-  79 1.09 125 1.16
   6  0.500  0.167  0.683-  75 1.09 103 1.16
   7  0.000  0.667  0.412-  95 1.09 113 1.16
   8  0.500  0.833  0.448-  84 1.09 127 1.16
   9  0.500  0.167  0.629-  80 1.09  98 1.16
  10  0.000  0.000  0.430-  88 1.09 111 1.16
  11  0.500  0.167  0.466-  89 1.09 141 1.16
  12  0.000  0.333  0.448-  92 1.09 116 1.16
  13  0.500  0.500  0.484-  69 1.09 139 1.16
  14  0.500  0.833  0.665-  90 1.09 101 1.16
  15  0.000  0.000  0.593-  96 1.09 130 1.16
  16  0.000  0.667  0.629-  91 1.09 143 1.16
  17  0.500  0.833  0.502-  58 1.09 108 1.16
  18  0.000  0.000  0.484-  51 1.09 142 1.16
  19  0.500  0.167  0.520-  52 1.09 135 1.16
  20  0.000  0.333  0.502-  56 1.09 140 1.16
  21  0.500  0.500  0.538-  57 1.09 133 1.16
  22  0.500  0.500  0.647-  53 1.09 100 1.16
  23  0.000  0.333  0.611-  49 1.09 128 1.16
  24  0.000  0.667  0.520-  60 1.09 138 1.16
  25  0.500  0.833  0.556-  61 1.09 131 1.16
  26  0.500  0.500  0.593-  54 1.09 109 1.16
  27  0.000  0.333  0.556-  50 1.09 134 1.16
  28  0.000  0.000  0.538-  65 1.09 136 1.16
  29  0.500  0.167  0.574-  66 1.09 129 1.16
  30  0.000  0.667  0.466-  82 1.09 126 1.16
  31  0.000  0.667  0.574-  93 1.09 132 1.16
  32  0.000  0.000  0.647-  76 1.09 106 1.16
  33  0.500  0.833  0.339-  94 1.09 118 1.16
  34  0.500  0.167  0.357-  85 1.09 117 1.16
  35  0.500  0.500  0.321-  67 1.09 120 1.16
  36  0.000  0.333  0.719-  68 1.09 104 1.16
  37  0.000  0.333  0.339-  77 1.09 121 1.16
  38  0.000  0.667  0.683-  59 1.09  97 1.16
  39  0.500  0.500  0.375-  72 1.09 114 1.16
  40  0.500  0.833  0.611-  86 1.09 107 1.16
  41  0.000  0.000  0.321-  87 1.09 123 1.16
  42  0.500  0.833  0.393-  71 1.09 112 1.16
  43  0.500  0.167  0.303-  63 1.09 122 1.16
  44  0.500  0.500  0.701-  83 1.09 105 1.16
  45  0.000  0.333  0.665-  81 1.09  99 1.16
  46  0.000  0.667  0.357-  55 1.09 119 1.16
  47  0.000  0.667  0.737-  70 1.09 137 1.16
  48  0.500  0.833  0.719-  62 1.09 144 1.16
  49  0.000  0.333  0.625-  23 1.09
  50  0.000  0.333  0.570-  27 1.09
  51  0.000  0.000  0.498-  18 1.09
  52  0.500  0.167  0.534-  19 1.09
  53  0.500  0.500  0.661-  22 1.09
  54  0.500  0.500  0.607-  26 1.09
  55  0.000  0.667  0.371-  46 1.09
  56  0.000  0.333  0.516-  20 1.09
  57  0.500  0.500  0.552-  21 1.09
  58  0.500  0.833  0.516-  17 1.09
  59  0.000  0.667  0.697-  38 1.09
  60  0.000  0.667  0.534-  24 1.09
  61  0.500  0.833  0.570-  25 1.09
  62  0.500  0.833  0.733-  48 1.09
  63  0.500  0.167  0.317-  43 1.09
  64  0.000  0.000  0.715-   1 1.09
  65  0.000  0.000  0.552-  28 1.09
  66  0.500  0.167  0.588-  29 1.09
  67  0.500  0.500  0.335-  35 1.09
  68  0.000  0.333  0.733-  36 1.09
  69  0.500  0.500  0.498-  13 1.09
  70  0.000  0.667  0.751-  47 1.09
  71  0.500  0.833  0.407-  42 1.09
  72  0.500  0.500  0.389-  39 1.09
  73  0.000  0.000  0.389-   2 1.09
  74  0.500  0.167  0.426-   3 1.09
  75  0.500  0.167  0.697-   6 1.09
  76  0.000  0.000  0.661-  32 1.09
  77  0.000  0.333  0.353-  37 1.09
  78  0.000  0.333  0.407-   4 1.09
  79  0.500  0.500  0.444-   5 1.09
  80  0.500  0.167  0.643-   9 1.09
  81  0.000  0.333  0.679-  45 1.09
  82  0.000  0.667  0.480-  30 1.09
  83  0.500  0.500  0.715-  44 1.09
  84  0.500  0.833  0.462-   8 1.09
  85  0.500  0.167  0.371-  34 1.09
  86  0.500  0.833  0.625-  40 1.09
  87  0.000  0.000  0.335-  41 1.09
  88  0.000  0.000  0.444-  10 1.09
  89  0.500  0.167  0.480-  11 1.09
  90  0.500  0.833  0.679-  14 1.09
  91  0.000  0.667  0.643-  16 1.09
  92  0.000  0.333  0.462-  12 1.09
  93  0.000  0.667  0.588-  31 1.09
  94  0.500  0.833  0.353-  33 1.09
  95  0.000  0.667  0.426-   7 1.09
  96  0.000  0.000  0.607-  15 1.09
  97  0.000  0.667  0.668-  38 1.16
  98  0.500  0.167  0.614-   9 1.16
  99  0.000  0.333  0.650-  45 1.16
 100  0.500  0.500  0.632-  22 1.16
 101  0.500  0.833  0.650-  14 1.16
 102  0.000  0.000  0.686-   1 1.16
 103  0.500  0.167  0.668-   6 1.16
 104  0.000  0.333  0.704-  36 1.16
 105  0.500  0.500  0.686-  44 1.16
 106  0.000  0.000  0.632-  32 1.16
 107  0.500  0.833  0.596-  40 1.16
 108  0.500  0.833  0.487-  17 1.16
 109  0.500  0.500  0.578-  26 1.16
 110  0.500  0.167  0.397-   3 1.16
 111  0.000  0.000  0.415-  10 1.16
 112  0.500  0.833  0.379-  42 1.16
 113  0.000  0.667  0.397-   7 1.16
 114  0.500  0.500  0.361-  39 1.16
 115  0.000  0.333  0.379-   4 1.16
 116  0.000  0.333  0.433-  12 1.16
 117  0.500  0.167  0.342-  34 1.16
 118  0.500  0.833  0.324-  33 1.16
 119  0.000  0.667  0.342-  46 1.16
 120  0.500  0.500  0.306-  35 1.16
 121  0.000  0.333  0.324-  37 1.16
 122  0.500  0.167  0.288-  43 1.16
 123  0.000  0.000  0.306-  41 1.16
 124  0.000  0.000  0.361-   2 1.16
 125  0.500  0.500  0.415-   5 1.16
 126  0.000  0.667  0.451-  30 1.16
 127  0.500  0.833  0.433-   8 1.16
 128  0.000  0.333  0.596-  23 1.16
 129  0.500  0.167  0.560-  29 1.16
 130  0.000  0.000  0.578-  15 1.16
 131  0.500  0.833  0.542-  25 1.16
 132  0.000  0.667  0.560-  31 1.16
 133  0.500  0.500  0.523-  21 1.16
 134  0.000  0.333  0.542-  27 1.16
 135  0.500  0.167  0.505-  19 1.16
 136  0.000  0.000  0.523-  28 1.16
 137  0.000  0.667  0.722-  47 1.16
 138  0.000  0.667  0.505-  24 1.16
 139  0.500  0.500  0.469-  13 1.16
 140  0.000  0.333  0.487-  20 1.16
 141  0.500  0.167  0.451-  11 1.16
 142  0.000  0.000  0.469-  18 1.16
 143  0.000  0.667  0.614-  16 1.16
 144  0.500  0.833  0.704-  48 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    14.8881828884
 B/A-ratio  =     0.2699207883
 C/A-ratio  =     5.0596298796
 COS(beta)  =    -0.0984775132
  
  Lattice vectors:
  
 A1 = (   0.0000000000,  14.8881828884,   0.0000000000)
 A2 = (  -4.0186300621,   0.0000000000,   0.0000000000)
 A3 = (   0.0000000000,  -7.4181825590,  74.9625430280)


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

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


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


The static configuration has the point symmetry C_1h.


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

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


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


The dynamic configuration has the point symmetry C_1h.


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


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

                                     Primitive cell                                     

  volume of cell :    4485.0164

  direct lattice vectors                    reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-22.306365447 74.962543028     0.000000000  0.000000000  0.013339996

  length of vectors
     4.018630062 14.888182888 78.210976191     0.248841019  0.070078000  0.013339996

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.701135168
     0.000000000  0.000000000  0.375383727
     0.500000000  0.166666667  0.411578332
     0.000000000  0.333333333  0.393481029
     0.500000000  0.500000000  0.429675634
     0.500000000  0.166666667  0.683037866
     0.000000000  0.666666667  0.411578332
     0.500000000  0.833333333  0.447772936
     0.500000000  0.166666667  0.628745959
     0.000000000  0.000000000  0.429675634
     0.500000000  0.166666667  0.465870239
     0.000000000  0.333333333  0.447772936
     0.500000000  0.500000000  0.483967541
     0.500000000  0.833333333  0.664940563
     0.000000000  0.000000000  0.592551354
     0.000000000  0.666666667  0.628745959
     0.500000000  0.833333333  0.502064843
     0.000000000  0.000000000  0.483967541
     0.500000000  0.166666667  0.520162145
     0.000000000  0.333333333  0.502064843
     0.500000000  0.500000000  0.538259448
     0.500000000  0.500000000  0.646843261
     0.000000000  0.333333333  0.610648657
     0.000000000  0.666666667  0.520162145
     0.500000000  0.833333333  0.556356750
     0.500000000  0.500000000  0.592551354
     0.000000000  0.333333333  0.556356750
     0.000000000  0.000000000  0.538259448
     0.500000000  0.166666667  0.574454052
     0.000000000  0.666666667  0.465870239
     0.000000000  0.666666667  0.574454052
     0.000000000  0.000000000  0.646843261
     0.500000000  0.833333333  0.339189123
     0.500000000  0.166666667  0.357286425
     0.500000000  0.500000000  0.321091820
     0.000000000  0.333333333  0.719232470
     0.000000000  0.333333333  0.339189123
     0.000000000  0.666666667  0.683037866
     0.500000000  0.500000000  0.375383727
     0.500000000  0.833333333  0.610648657
     0.000000000  0.000000000  0.321091820
     0.500000000  0.833333333  0.393481029
     0.500000000  0.166666667  0.302994518
     0.500000000  0.500000000  0.701135168
     0.000000000  0.333333333  0.664940563
     0.000000000  0.666666667  0.357286425
     0.000000000  0.666666667  0.737329773
     0.500000000  0.833333333  0.719232470
     0.000000000  0.333333333  0.624616273
     0.000000000  0.333333333  0.570324366
     0.000000000  0.000000000  0.497935157
     0.500000000  0.166666667  0.534129761
     0.500000000  0.500000000  0.660810877
     0.500000000  0.500000000  0.606518971
     0.000000000  0.666666667  0.371254041
     0.000000000  0.333333333  0.516032459
     0.500000000  0.500000000  0.552227064
     0.500000000  0.833333333  0.516032459
     0.000000000  0.666666667  0.697005482
     0.000000000  0.666666667  0.534129761
     0.500000000  0.833333333  0.570324366
     0.500000000  0.833333333  0.733200086
     0.500000000  0.166666667  0.316962134
     0.000000000  0.000000000  0.715102784
     0.000000000  0.000000000  0.552227064
     0.500000000  0.166666667  0.588421668
     0.500000000  0.500000000  0.335059437
     0.000000000  0.333333333  0.733200086
     0.500000000  0.500000000  0.497935157
     0.000000000  0.666666667  0.751297389
     0.500000000  0.833333333  0.407448646
     0.500000000  0.500000000  0.389351343
     0.000000000  0.000000000  0.389351343
     0.500000000  0.166666667  0.425545948
     0.500000000  0.166666667  0.697005482
     0.000000000  0.000000000  0.660810877
     0.000000000  0.333333333  0.353156739
     0.000000000  0.333333333  0.407448646
     0.500000000  0.500000000  0.443643250
     0.500000000  0.166666667  0.642713575
     0.000000000  0.333333333  0.678908180
     0.000000000  0.666666667  0.479837855
     0.500000000  0.500000000  0.715102784
     0.500000000  0.833333333  0.461740552
     0.500000000  0.166666667  0.371254041
     0.500000000  0.833333333  0.624616273
     0.000000000  0.000000000  0.335059437
     0.000000000  0.000000000  0.443643250
     0.500000000  0.166666667  0.479837855
     0.500000000  0.833333333  0.678908180
     0.000000000  0.666666667  0.642713575
     0.000000000  0.333333333  0.461740552
     0.000000000  0.666666667  0.588421668
     0.500000000  0.833333333  0.353156739
     0.000000000  0.666666667  0.425545948
     0.000000000  0.000000000  0.606518971
     0.000000000  0.666666667  0.668207176
     0.500000000  0.166666667  0.613915269
     0.000000000  0.333333333  0.650109874
     0.500000000  0.500000000  0.632012571
     0.500000000  0.833333333  0.650109874
     0.000000000  0.000000000  0.686304478
     0.500000000  0.166666667  0.668207176
     0.000000000  0.333333333  0.704401780
     0.500000000  0.500000000  0.686304478
     0.000000000  0.000000000  0.632012571
     0.500000000  0.833333333  0.595817967
     0.500000000  0.833333333  0.487234153
     0.500000000  0.500000000  0.577720664
     0.500000000  0.166666667  0.396747642
     0.000000000  0.000000000  0.414844944
     0.500000000  0.833333333  0.378650339
     0.000000000  0.666666667  0.396747642
     0.500000000  0.500000000  0.360553037
     0.000000000  0.333333333  0.378650339
     0.000000000  0.333333333  0.432942246
     0.500000000  0.166666667  0.342455735
     0.500000000  0.833333333  0.324358433
     0.000000000  0.666666667  0.342455735
     0.500000000  0.500000000  0.306261130
     0.000000000  0.333333333  0.324358433
     0.500000000  0.166666667  0.288163828
     0.000000000  0.000000000  0.306261130
     0.000000000  0.000000000  0.360553037
     0.500000000  0.500000000  0.414844944
     0.000000000  0.666666667  0.451039549
     0.500000000  0.833333333  0.432942246
     0.000000000  0.333333333  0.595817967
     0.500000000  0.166666667  0.559623362
     0.000000000  0.000000000  0.577720664
     0.500000000  0.833333333  0.541526060
     0.000000000  0.666666667  0.559623362
     0.500000000  0.500000000  0.523428758
     0.000000000  0.333333333  0.541526060
     0.500000000  0.166666667  0.505331455
     0.000000000  0.000000000  0.523428758
     0.000000000  0.666666667  0.722499083
     0.000000000  0.666666667  0.505331455
     0.500000000  0.500000000  0.469136851
     0.000000000  0.333333333  0.487234153
     0.500000000  0.166666667  0.451039549
     0.000000000  0.000000000  0.469136851
     0.000000000  0.666666667  0.613915269
     0.500000000  0.833333333  0.704401780

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.049768204  0.000000000 -0.000000000     0.200000000  0.000000000  0.000000000
    -0.000000000  0.013433473  0.003997356     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.013339996     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.049768204  0.014015600  0.013339996

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

 TETIRR: Found     61 inequivalent tetrahedra from      150
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      4.000000
  0.400000  0.200000  0.000000      4.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      4.000000
  0.400000  0.400000  0.000000      4.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.049768  0.000000  0.000000      2.000000
  0.099536  0.000000  0.000000      2.000000
  0.000000  0.013433  0.003997      2.000000
  0.049768  0.013433  0.003997      4.000000
  0.099536  0.013433  0.003997      4.000000
  0.000000  0.026867  0.007995      2.000000
  0.049768  0.026867  0.007995      4.000000
  0.099536  0.026867  0.007995      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=  12841
   dimension x,y,z NGX =    40 NGY =  150 NGZ =  768
   dimension x,y,z NGXF=    80 NGYF=  300 NGZF= 1536
   support grid    NGXF=    80 NGYF=  300 NGZF= 1536
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  16.55, 16.75, 16.32 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.10, 33.50, 32.65 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.   9.83 36.42191.31*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=  -0.369E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     480.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

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

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      31.15       210.18
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.777262  1.468812  8.219765  0.604136
  Thomas-Fermi vector in A             =   1.879912
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

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

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

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            76
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Fermi weights with tetrahedron method with Bloechl corrections


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


  energy-cutoff  :      900.00
  volume of cell :     4485.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-22.306365447 74.962543028     0.000000000  0.000000000  0.013339996

  length of vectors
     4.018630062 14.888182888 78.210976191     0.248841019  0.070078000  0.013339996


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     4485.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-22.306365447 74.962543028     0.000000000  0.000000000  0.013339996

  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
   0.04976820  0.00000000  0.00000000       0.080
   0.09953641  0.00000000  0.00000000       0.080
   0.00000000  0.01343347  0.00399736       0.080
   0.04976820  0.01343347  0.00399736       0.160
   0.09953641  0.01343347  0.00399736       0.160
   0.00000000  0.02686695  0.00799471       0.080
   0.04976820  0.02686695  0.00799471       0.160
   0.09953641  0.02686695  0.00799471       0.160
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.160
   0.40000000  0.20000000  0.00000000       0.160
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.160
   0.40000000  0.40000000  0.00000000       0.160
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.70113517
   0.00000000  0.00000000  0.37538373
   0.50000000  0.16666667  0.41157833
   0.00000000  0.33333333  0.39348103
   0.50000000  0.50000000  0.42967563
   0.50000000  0.16666667  0.68303787
   0.00000000  0.66666667  0.41157833
   0.50000000  0.83333333  0.44777294
   0.50000000  0.16666667  0.62874596
   0.00000000  0.00000000  0.42967563
   0.50000000  0.16666667  0.46587024
   0.00000000  0.33333333  0.44777294
   0.50000000  0.50000000  0.48396754
   0.50000000  0.83333333  0.66494056
   0.00000000  0.00000000  0.59255135
   0.00000000  0.66666667  0.62874596
   0.50000000  0.83333333  0.50206484
   0.00000000  0.00000000  0.48396754
   0.50000000  0.16666667  0.52016215
   0.00000000  0.33333333  0.50206484
   0.50000000  0.50000000  0.53825945
   0.50000000  0.50000000  0.64684326
   0.00000000  0.33333333  0.61064866
   0.00000000  0.66666667  0.52016215
   0.50000000  0.83333333  0.55635675
   0.50000000  0.50000000  0.59255135
   0.00000000  0.33333333  0.55635675
   0.00000000  0.00000000  0.53825945
   0.50000000  0.16666667  0.57445405
   0.00000000  0.66666667  0.46587024
   0.00000000  0.66666667  0.57445405
   0.00000000  0.00000000  0.64684326
   0.50000000  0.83333333  0.33918912
   0.50000000  0.16666667  0.35728642
   0.50000000  0.50000000  0.32109182
   0.00000000  0.33333333  0.71923247
   0.00000000  0.33333333  0.33918912
   0.00000000  0.66666667  0.68303787
   0.50000000  0.50000000  0.37538373
   0.50000000  0.83333333  0.61064866
   0.00000000  0.00000000  0.32109182
   0.50000000  0.83333333  0.39348103
   0.50000000  0.16666667  0.30299452
   0.50000000  0.50000000  0.70113517
   0.00000000  0.33333333  0.66494056
   0.00000000  0.66666667  0.35728642
   0.00000000  0.66666667  0.73732977
   0.50000000  0.83333333  0.71923247
   0.00000000  0.33333333  0.62461627
   0.00000000  0.33333333  0.57032437
   0.00000000  0.00000000  0.49793516
   0.50000000  0.16666667  0.53412976
   0.50000000  0.50000000  0.66081088
   0.50000000  0.50000000  0.60651897
   0.00000000  0.66666667  0.37125404
   0.00000000  0.33333333  0.51603246
   0.50000000  0.50000000  0.55222706
   0.50000000  0.83333333  0.51603246
   0.00000000  0.66666667  0.69700548
   0.00000000  0.66666667  0.53412976
   0.50000000  0.83333333  0.57032437
   0.50000000  0.83333333  0.73320009
   0.50000000  0.16666667  0.31696213
   0.00000000  0.00000000  0.71510278
   0.00000000  0.00000000  0.55222706
   0.50000000  0.16666667  0.58842167
   0.50000000  0.50000000  0.33505944
   0.00000000  0.33333333  0.73320009
   0.50000000  0.50000000  0.49793516
   0.00000000  0.66666667  0.75129739
   0.50000000  0.83333333  0.40744865
   0.50000000  0.50000000  0.38935134
   0.00000000  0.00000000  0.38935134
   0.50000000  0.16666667  0.42554595
   0.50000000  0.16666667  0.69700548
   0.00000000  0.00000000  0.66081088
   0.00000000  0.33333333  0.35315674
   0.00000000  0.33333333  0.40744865
   0.50000000  0.50000000  0.44364325
   0.50000000  0.16666667  0.64271358
   0.00000000  0.33333333  0.67890818
   0.00000000  0.66666667  0.47983785
   0.50000000  0.50000000  0.71510278
   0.50000000  0.83333333  0.46174055
   0.50000000  0.16666667  0.37125404
   0.50000000  0.83333333  0.62461627
   0.00000000  0.00000000  0.33505944
   0.00000000  0.00000000  0.44364325
   0.50000000  0.16666667  0.47983785
   0.50000000  0.83333333  0.67890818
   0.00000000  0.66666667  0.64271358
   0.00000000  0.33333333  0.46174055
   0.00000000  0.66666667  0.58842167
   0.50000000  0.83333333  0.35315674
   0.00000000  0.66666667  0.42554595
   0.00000000  0.00000000  0.60651897
   0.00000000  0.66666667  0.66820718
   0.50000000  0.16666667  0.61391527
   0.00000000  0.33333333  0.65010987
   0.50000000  0.50000000  0.63201257
   0.50000000  0.83333333  0.65010987
   0.00000000  0.00000000  0.68630448
   0.50000000  0.16666667  0.66820718
   0.00000000  0.33333333  0.70440178
   0.50000000  0.50000000  0.68630448
   0.00000000  0.00000000  0.63201257
   0.50000000  0.83333333  0.59581797
   0.50000000  0.83333333  0.48723415
   0.50000000  0.50000000  0.57772066
   0.50000000  0.16666667  0.39674764
   0.00000000  0.00000000  0.41484494
   0.50000000  0.83333333  0.37865034
   0.00000000  0.66666667  0.39674764
   0.50000000  0.50000000  0.36055304
   0.00000000  0.33333333  0.37865034
   0.00000000  0.33333333  0.43294225
   0.50000000  0.16666667  0.34245573
   0.50000000  0.83333333  0.32435843
   0.00000000  0.66666667  0.34245573
   0.50000000  0.50000000  0.30626113
   0.00000000  0.33333333  0.32435843
   0.50000000  0.16666667  0.28816383
   0.00000000  0.00000000  0.30626113
   0.00000000  0.00000000  0.36055304
   0.50000000  0.50000000  0.41484494
   0.00000000  0.66666667  0.45103955
   0.50000000  0.83333333  0.43294225
   0.00000000  0.33333333  0.59581797
   0.50000000  0.16666667  0.55962336
   0.00000000  0.00000000  0.57772066
   0.50000000  0.83333333  0.54152606
   0.00000000  0.66666667  0.55962336
   0.50000000  0.50000000  0.52342876
   0.00000000  0.33333333  0.54152606
   0.50000000  0.16666667  0.50533146
   0.00000000  0.00000000  0.52342876
   0.00000000  0.66666667  0.72249908
   0.00000000  0.66666667  0.50533146
   0.50000000  0.50000000  0.46913685
   0.00000000  0.33333333  0.48723415
   0.50000000  0.16666667  0.45103955
   0.00000000  0.00000000  0.46913685
   0.00000000  0.66666667  0.61391527
   0.50000000  0.83333333  0.70440178
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000-15.63977729 52.55887520
   0.00000000 -8.37344660 28.13971880
   2.00931503 -6.69945286 30.85295840
   0.00000000 -3.81440401 29.49633860
   2.00931503 -2.14041027 32.20957820
   2.00931503-12.75472843 51.20225540
   0.00000000  0.74463858 30.85295840
   2.00931503  2.41863232 33.56619800
   2.00931503-11.54367332 47.13239600
   0.00000000 -9.58450172 32.20957820
   2.00931503 -7.91050798 34.92281780
   0.00000000 -5.02545912 33.56619800
   2.00931503 -3.35146539 36.27943760
   2.00931503 -2.42558814 49.84563560
   0.00000000-13.21766706 44.41915640
   0.00000000 -4.09958187 47.13239600
   2.00931503  1.20757721 37.63605740
   0.00000000-10.79555683 36.27943760
   2.00931503 -9.12156309 38.99267720
   0.00000000 -6.23651424 37.63605740
   2.00931503 -4.56252050 40.34929700
   2.00931503 -6.98463073 48.48901580
   0.00000000 -8.65862447 45.77577620
   0.00000000 -1.67747165 38.99267720
   2.00931503 -0.00347791 41.70591680
   2.00931503 -5.77357561 44.41915640
   0.00000000 -7.44756935 41.70591680
   0.00000000-12.00661194 40.34929700
   2.00931503-10.33261821 43.06253660
   0.00000000 -0.46641653 34.92281780
   0.00000000 -2.88852676 43.06253660
   0.00000000-14.42872217 48.48901580
   2.00931503  4.84074255 25.42647920
   2.00931503 -5.48839775 26.78309900
   2.00931503  0.28169996 24.06985940
   0.00000000-11.08073469 53.91549500
   0.00000000 -2.60334890 25.42647920
   0.00000000 -5.31063699 51.20225540
   2.00931503 -0.92935516 28.13971880
   2.00931503 -1.21453302 45.77577620
   0.00000000 -7.16239149 24.06985940
   2.00931503  3.62968743 29.49633860
   2.00931503 -4.27734263 22.71323960
   2.00931503 -8.19568584 52.55887520
   0.00000000 -9.86967958 49.84563560
   0.00000000  1.95569370 26.78309900
   0.00000000 -6.52169210 55.27211480
   2.00931503 -3.63664325 53.91549500
   0.00000000 -8.97019122 46.82282423
   0.00000000 -7.75913610 42.75296483
   0.00000000-11.10712358 37.32648563
   2.00931503 -9.43312984 40.03972523
   2.00931503 -7.29619748 49.53606383
   2.00931503 -6.08514236 45.46620443
   0.00000000  1.64412695 27.83014703
   0.00000000 -6.54808099 38.68310543
   2.00931503 -4.87408725 41.39634503
   2.00931503  0.89601046 38.68310543
   0.00000000 -5.62220374 52.24930343
   0.00000000 -1.98903840 40.03972523
   2.00931503 -0.31504466 42.75296483
   2.00931503 -3.94821000 54.96254303
   2.00931503 -4.58890938 23.76028763
   0.00000000-15.95134404 53.60592323
   0.00000000-12.31817869 41.39634503
   2.00931503-10.64418496 44.10958463
   2.00931503 -0.02986679 25.11690743
   0.00000000-11.39230144 54.96254303
   2.00931503 -3.66303214 37.32648563
   0.00000000 -6.83325885 56.31916283
   2.00931503  3.31812068 30.54338663
   2.00931503 -1.24092191 29.18676683
   0.00000000 -8.68501335 29.18676683
   2.00931503 -7.01101961 31.90000643
   2.00931503-13.06629518 52.24930343
   0.00000000-14.74028892 49.53606383
   0.00000000 -2.91491565 26.47352723
   0.00000000 -4.12597076 30.54338663
   2.00931503 -2.45197702 33.25662623
   2.00931503-11.85524007 48.17944403
   0.00000000-10.18124633 50.89268363
   0.00000000 -0.77798328 35.96986583
   2.00931503 -8.50725259 53.60592323
   2.00931503  2.10706557 34.61324603
   2.00931503 -5.79996450 27.83014703
   2.00931503 -1.52609977 46.82282423
   0.00000000 -7.47395824 25.11690743
   0.00000000 -9.89606847 33.25662623
   2.00931503 -8.22207473 35.96986583
   2.00931503 -2.73715489 50.89268363
   0.00000000 -4.41114863 48.17944403
   0.00000000 -5.33702587 34.61324603
   0.00000000 -3.20009351 44.10958463
   2.00931503  4.52917580 26.47352723
   0.00000000  0.43307183 31.90000643
   0.00000000-13.52923381 45.46620443
   0.00000000 -4.97981820 50.09050917
   2.00931503-11.21285453 46.02064977
   0.00000000 -9.53886079 48.73388937
   2.00931503 -6.65381194 47.37726957
   2.00931503 -2.09476935 48.73388937
   0.00000000-15.30895850 51.44712897
   2.00931503-12.42390964 50.09050917
   0.00000000-10.74991590 52.80374877
   2.00931503 -7.86486705 51.44712897
   0.00000000-14.09790338 47.37726957
   2.00931503 -0.88371423 44.66402997
   2.00931503  1.53839600 36.52431117
   2.00931503 -5.44275682 43.30741017
   2.00931503 -6.36863407 29.74121217
   0.00000000 -9.25368293 31.09783197
   2.00931503  3.96050622 28.38459237
   0.00000000  1.07545737 29.74121217
   2.00931503 -0.59853637 27.02797257
   0.00000000 -3.48358522 28.38459237
   0.00000000 -4.69464033 32.45445177
   2.00931503 -5.15757896 25.67135277
   2.00931503  5.17156134 24.31473297
   0.00000000  2.28651249 25.67135277
   2.00931503  0.61251875 22.95811317
   0.00000000 -2.27253011 24.31473297
   2.00931503 -3.94652384 21.60149337
   0.00000000 -6.83157270 22.95811317
   0.00000000 -8.04262781 27.02797257
   2.00931503 -1.80959148 31.09783197
   0.00000000 -0.13559774 33.81107157
   2.00931503  2.74945111 32.45445177
   0.00000000 -8.32780568 44.66402997
   2.00931503-10.00179941 41.95079037
   0.00000000-12.88684827 43.30741017
   2.00931503  0.32734088 40.59417057
   0.00000000 -2.55770797 41.95079037
   2.00931503 -4.23170171 39.23755077
   0.00000000 -7.11675056 40.59417057
   2.00931503 -8.79074430 37.88093097
   0.00000000-11.67579315 39.23755077
   0.00000000 -6.19087331 54.16036857
   0.00000000 -1.34665286 37.88093097
   2.00931503 -3.02064660 35.16769137
   0.00000000 -5.90569545 36.52431117
   2.00931503 -7.57968919 33.81107157
   0.00000000-10.46473804 35.16769137
   0.00000000 -3.76876308 46.02064977
   2.00931503 -3.30582446 52.80374877
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  274923
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  274846
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  275094
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  274871
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  274819
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  275168
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  274821
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  274804
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  275181

 maximum and minimum number of plane-waves per node :     34448    34296

 maximum number of plane-waves:    275181
 maximum index in each direction: 
   IXMAX=    9   IYMAX=   36   IZMAX=  191
   IXMIN=  -10   IYMIN=  -36   IZMIN= -191


 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   735746. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     138894. kBytes
   fftplans  :      61849. kBytes
   grid      :     111612. kBytes
   one-center:         55. kBytes
   wavefun   :     393336. kBytes
 
     INWAV:  cpu time     47.0395: real time     47.3384
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 73   NGZ =383
  (NGX  = 80   NGY  =300   NGZ  =***)
  gives a total of 531221 points

 initial charge density was supplied:
 number of electron     480.0000004 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           651 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.107
 Maximum number of real-space cells10x 3x 1
 Maximum number of reciprocal cells 1x 3x11

    FEWALD:  cpu time      0.0137: real time      0.0138


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




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


    POTLOK:  cpu time      0.5052: real time      0.5096
    SETDIJ:  cpu time      0.0072: real time      0.0075
     EDDAV:  cpu time     73.2030: real time     74.1595
 BZINTS: Fermi energy:   -4.216755;  480.000000 electrons
         Band energy:-0.572179E+04;  BLOECHL correction:   -0.002865
       DOS:  cpu time      0.0445: real time      0.0448
    CHARGE:  cpu time      2.3291: real time      2.3881
    MIXING:  cpu time      0.0209: real time      0.0220
    --------------------------------------------
      LOOP:  cpu time     76.1100: real time     77.1314

 eigenvalue-minimisations  :  6824
 total energy-change (2. order) :-0.9491797E+03  (-0.4886845E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.1124504 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.855314     -2.874360 electrons x Angstroem
 Tr[quadrupol]    -10260.045328

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.196184 eV
 added-field ion interaction         64.244243 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13987E+00    rms(broyden)= 0.13987E+00
  rms(prec ) = 0.18886E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       292.76246375
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698685.16333388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58691255
  PAW double counting   =     43233.36950165   -43333.05513348
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5721.78670678
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.17974235 eV

  energy without entropy =     -949.17974235  energy(sigma->0) =     -949.17974235


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




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


    POTLOK:  cpu time      0.4758: real time      0.4790
    SETDIJ:  cpu time      0.0050: real time      0.0051
     EDDAV:  cpu time     90.8820: real time     91.9610
 BZINTS: Fermi energy:   -3.818782;  480.000000 electrons
         Band energy:-0.572277E+04;  BLOECHL correction:   -0.010160
       DOS:  cpu time      0.0439: real time      0.0442
    CHARGE:  cpu time      2.2740: real time      2.2943
    MIXING:  cpu time      0.0218: real time      0.0221
    --------------------------------------------
      LOOP:  cpu time     93.7024: real time     94.8057

 eigenvalue-minimisations  :  8880
 total energy-change (2. order) :-0.5162948E+01  (-0.6585506E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       13.8348075 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.918240     -3.085827 electrons x Angstroem
 Tr[quadrupol]    -10260.791728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.226113 eV
 added-field ion interaction         68.970687 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25204E+01    rms(broyden)= 0.25204E+01
  rms(prec ) = 0.30792E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0434
  0.0434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       297.45898007
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698694.39312529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.96986154
  PAW double counting   =     43257.28560440   -43356.99961314
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5722.77095206
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.34269063 eV

  energy without entropy =     -954.34269063  energy(sigma->0) =     -954.34269063


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




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


    POTLOK:  cpu time      0.4696: real time      0.4727
    SETDIJ:  cpu time      0.0065: real time      0.0065
     EDDAV:  cpu time     82.3470: real time     83.1363
 BZINTS: Fermi energy:   -4.115869;  480.000000 electrons
         Band energy:-0.571873E+04;  BLOECHL correction:   -0.002749
       DOS:  cpu time      0.0499: real time      0.0503
    CHARGE:  cpu time      2.2873: real time      2.3070
    MIXING:  cpu time      0.0206: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time     85.1808: real time     85.9936

 eigenvalue-minimisations  :  7848
 total energy-change (2. order) : 0.4788833E+01  (-0.4094865E+00)
 number of electron     480.0000004 magnetization 
 augmentation part       13.9585032 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.873078     -2.934057 electrons x Angstroem
 Tr[quadrupol]    -10260.413089

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.204418 eV
 added-field ion interaction         65.578514 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90160E+00    rms(broyden)= 0.90159E+00
  rms(prec ) = 0.10700E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0517
  0.0517  0.0517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       294.08850201
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698690.01738129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.70349031
  PAW double counting   =     43242.38944362   -43342.09082349
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5718.73364294
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.55385793 eV

  energy without entropy =     -949.55385793  energy(sigma->0) =     -949.55385793


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




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


    POTLOK:  cpu time      0.4745: real time      0.4775
    SETDIJ:  cpu time      0.0057: real time      0.0058
     EDDAV:  cpu time     80.4675: real time     81.1894
 BZINTS: Fermi energy:   -4.181489;  480.000000 electrons
         Band energy:-0.571979E+04;  BLOECHL correction:   -0.007355
       DOS:  cpu time      0.0469: real time      0.0472
    CHARGE:  cpu time      2.3201: real time      2.3394
    MIXING:  cpu time      0.0206: real time      0.0207
    --------------------------------------------
      LOOP:  cpu time     83.3352: real time     84.0800

 eigenvalue-minimisations  :  7664
 total energy-change (2. order) : 0.3386785E+00  (-0.3227550E-01)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0446534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863916     -2.903269 electrons x Angstroem
 Tr[quadrupol]    -10260.236873

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200151 eV
 added-field ion interaction         64.890370 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.35586E+00    rms(broyden)= 0.35585E+00
  rms(prec ) = 0.40224E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0827
  0.1148  0.0845  0.0489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.40462524
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.88439204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.64722306
  PAW double counting   =     43238.39180121   -43338.08726459
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5719.79372612
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.21517939 eV

  energy without entropy =     -949.21517939  energy(sigma->0) =     -949.21517939


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




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


    POTLOK:  cpu time      0.4670: real time      0.4702
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     74.4459: real time     75.1082
 BZINTS: Fermi energy:   -4.184218;  480.000000 electrons
         Band energy:-0.572098E+04;  BLOECHL correction:   -0.015338
       DOS:  cpu time      0.0472: real time      0.0475
    CHARGE:  cpu time      2.2923: real time      2.3120
    MIXING:  cpu time      0.0211: real time      0.0215
    --------------------------------------------
      LOOP:  cpu time     77.2792: real time     77.9652

 eigenvalue-minimisations  :  6936
 total energy-change (2. order) : 0.2200979E-01  (-0.4087085E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0629568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.861062     -2.893676 electrons x Angstroem
 Tr[quadrupol]    -10260.135236

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198830 eV
 added-field ion interaction         64.675950 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33665E+00    rms(broyden)= 0.33665E+00
  rms(prec ) = 0.35893E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0768
  0.1080  0.1080  0.0456  0.0456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.19152537
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698686.43462049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.61702864
  PAW double counting   =     43236.11959458   -43335.80974921
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.98350233
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.19316960 eV

  energy without entropy =     -949.19316960  energy(sigma->0) =     -949.19316960


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




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


    POTLOK:  cpu time      0.4701: real time      0.4736
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time     68.7535: real time     69.3632
 BZINTS: Fermi energy:   -4.197131;  480.000000 electrons
         Band energy:-0.572088E+04;  BLOECHL correction:   -0.001281
       DOS:  cpu time      0.0468: real time      0.0471
    CHARGE:  cpu time      2.2975: real time      2.3169
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     71.6004: real time     72.2335

 eigenvalue-minimisations  :  6264
 total energy-change (2. order) : 0.4121044E-01  (-0.8613816E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0970692 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.859842     -2.889578 electrons x Angstroem
 Tr[quadrupol]    -10260.144719

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198267 eV
 added-field ion interaction         64.584361 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13547E+00    rms(broyden)= 0.13547E+00
  rms(prec ) = 0.15570E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1357
  0.3658  0.1410  0.0807  0.0519  0.0393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.10049973
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698686.40186669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60774456
  PAW double counting   =     43235.56760616   -43335.25668957
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.87580720
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.15195916 eV

  energy without entropy =     -949.15195916  energy(sigma->0) =     -949.15195916


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




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


    POTLOK:  cpu time      0.4686: real time      0.4718
    SETDIJ:  cpu time      0.0066: real time      0.0066
     EDDAV:  cpu time     66.8322: real time     67.4860
 BZINTS: Fermi energy:   -4.198583;  480.000000 electrons
         Band energy:-0.572112E+04;  BLOECHL correction:   -0.003488
       DOS:  cpu time      0.0455: real time      0.0458
    CHARGE:  cpu time      2.3258: real time      2.3462
    MIXING:  cpu time      0.0221: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     69.7008: real time     70.3787

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) : 0.7001314E-03  (-0.1078674E-02)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0919776 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.860769     -2.892691 electrons x Angstroem
 Tr[quadrupol]    -10260.143101

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.198695 eV
 added-field ion interaction         64.653935 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10156E+00    rms(broyden)= 0.10156E+00
  rms(prec ) = 0.11582E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1626
  0.3215  0.3215  0.1644  0.0776  0.0522  0.0385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.16964612
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698686.22281626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60377845
  PAW double counting   =     43235.20183446   -43334.88893005
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5721.12132560
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.15125903 eV

  energy without entropy =     -949.15125903  energy(sigma->0) =     -949.15125903


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




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


    POTLOK:  cpu time      0.4654: real time      0.4684
    SETDIJ:  cpu time      0.0073: real time      0.0073
     EDDAV:  cpu time     73.7811: real time     74.4361
 BZINTS: Fermi energy:   -4.197238;  480.000000 electrons
         Band energy:-0.572111E+04;  BLOECHL correction:   -0.004319
       DOS:  cpu time      0.0479: real time      0.0482
    CHARGE:  cpu time      2.3164: real time      2.3364
    MIXING:  cpu time      0.0222: real time      0.0224
    --------------------------------------------
      LOOP:  cpu time     76.6403: real time     77.3187

 eigenvalue-minimisations  :  6880
 total energy-change (2. order) : 0.2929219E-02  (-0.4106057E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0830328 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.861790     -2.896121 electrons x Angstroem
 Tr[quadrupol]    -10260.158262

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199166 eV
 added-field ion interaction         64.730608 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59616E-01    rms(broyden)= 0.59615E-01
  rms(prec ) = 0.61421E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1706
  0.3420  0.3420  0.1711  0.1711  0.0775  0.0522  0.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.24584742
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698686.30477138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60427108
  PAW double counting   =     43235.21052766   -43334.89683224
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5721.11392620
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14832981 eV

  energy without entropy =     -949.14832981  energy(sigma->0) =     -949.14832981


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




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


    POTLOK:  cpu time      0.4641: real time      0.4674
    SETDIJ:  cpu time      0.0070: real time      0.0070
     EDDAV:  cpu time     67.3934: real time     67.9845
 BZINTS: Fermi energy:   -4.194943;  480.000000 electrons
         Band energy:-0.572101E+04;  BLOECHL correction:   -0.004371
       DOS:  cpu time      0.0478: real time      0.0481
    CHARGE:  cpu time      2.3365: real time      2.3565
    MIXING:  cpu time      0.0214: real time      0.0216
    --------------------------------------------
      LOOP:  cpu time     70.2701: real time     70.8851

 eigenvalue-minimisations  :  6088
 total energy-change (2. order) : 0.2777104E-03  (-0.5893285E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0790062 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862281     -2.897772 electrons x Angstroem
 Tr[quadrupol]    -10260.165481

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199393 eV
 added-field ion interaction         64.767521 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72592E-01    rms(broyden)= 0.72592E-01
  rms(prec ) = 0.78150E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1497
  0.3423  0.3423  0.1715  0.1715  0.0775  0.0522  0.0386  0.0013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.28253283
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698686.44661426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60808303
  PAW double counting   =     43235.37498160   -43335.06154608
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5721.01204306
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14805210 eV

  energy without entropy =     -949.14805210  energy(sigma->0) =     -949.14805210


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




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


    POTLOK:  cpu time      0.4638: real time      0.4667
    SETDIJ:  cpu time      0.0104: real time      0.0105
     EDDAV:  cpu time     61.7001: real time     62.2508
 BZINTS: Fermi energy:   -4.194751;  480.000000 electrons
         Band energy:-0.572109E+04;  BLOECHL correction:   -0.004462
       DOS:  cpu time      0.0482: real time      0.0485
    CHARGE:  cpu time      2.2825: real time      2.3023
    MIXING:  cpu time      0.0218: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time     64.5268: real time     65.1008

 eigenvalue-minimisations  :  5368
 total energy-change (2. order) :-0.6469452E-03  (-0.1113709E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0762242 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.862295     -2.897820 electrons x Angstroem
 Tr[quadrupol]    -10260.162434

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.199400 eV
 added-field ion interaction         64.768583 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.87636E-01    rms(broyden)= 0.87636E-01
  rms(prec ) = 0.97594E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2921
  0.6136  0.6136  0.3840  0.3840  0.3042  0.1613  0.0777  0.0522  0.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.28358908
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698686.36536291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60642513
  PAW double counting   =     43235.24543651   -43334.93172598
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5721.09361473
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14869904 eV

  energy without entropy =     -949.14869904  energy(sigma->0) =     -949.14869904


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




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


    POTLOK:  cpu time      0.4645: real time      0.4676
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time     73.3429: real time     74.4991
 BZINTS: Fermi energy:   -4.190307;  480.000000 electrons
         Band energy:-0.572023E+04;  BLOECHL correction:   -0.003149
       DOS:  cpu time      0.0488: real time      0.0491
    CHARGE:  cpu time      2.2964: real time      2.3179
    MIXING:  cpu time      0.0239: real time      0.0241
    --------------------------------------------
      LOOP:  cpu time     76.1864: real time     77.3676

 eigenvalue-minimisations  :  6792
 total energy-change (2. order) : 0.9856700E-03  (-0.3275819E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0624726 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863736     -2.902662 electrons x Angstroem
 Tr[quadrupol]    -10260.219500

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200067 eV
 added-field ion interaction         64.876805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11547E+00    rms(broyden)= 0.11547E+00
  rms(prec ) = 0.14484E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3143
  0.7630  0.7630  0.4299  0.4299  0.2762  0.0386  0.0522  0.0777  0.1688  0.1440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.39114410
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.34993985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.62097472
  PAW double counting   =     43236.54654324   -43336.23416296
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.22882647
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14771337 eV

  energy without entropy =     -949.14771337  energy(sigma->0) =     -949.14771337


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




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


    POTLOK:  cpu time      0.4618: real time      0.4653
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time     69.8605: real time     70.5050
 BZINTS: Fermi energy:   -4.190929;  480.000000 electrons
         Band energy:-0.572010E+04;  BLOECHL correction:   -0.003364
       DOS:  cpu time      0.0468: real time      0.0475
    CHARGE:  cpu time      2.3138: real time      2.3331
    MIXING:  cpu time      0.0217: real time      0.0219
    --------------------------------------------
      LOOP:  cpu time     72.7174: real time     73.3856

 eigenvalue-minimisations  :  6416
 total energy-change (2. order) : 0.1055053E-02  (-0.8161423E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0646080 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863833     -2.902990 electrons x Angstroem
 Tr[quadrupol]    -10260.234343

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200112 eV
 added-field ion interaction         64.884136 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.98372E-01    rms(broyden)= 0.98372E-01
  rms(prec ) = 0.12616E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3839
  1.0294  1.0294  0.4594  0.4594  0.3240  0.2966  0.2966  0.1600  0.0777  0.0522
  0.0386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.39842919
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.48311575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.61871803
  PAW double counting   =     43236.43973067   -43336.12683062
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.10014368
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14665832 eV

  energy without entropy =     -949.14665832  energy(sigma->0) =     -949.14665832


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




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


    POTLOK:  cpu time      0.4625: real time      0.4654
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time     66.6491: real time     67.2422
 BZINTS: Fermi energy:   -4.191501;  480.000000 electrons
         Band energy:-0.571994E+04;  BLOECHL correction:   -0.002466
       DOS:  cpu time      0.0472: real time      0.0475
    CHARGE:  cpu time      2.2888: real time      2.3079
    MIXING:  cpu time      0.0224: real time      0.0225
    --------------------------------------------
      LOOP:  cpu time     69.4803: real time     70.0959

 eigenvalue-minimisations  :  5996
 total energy-change (2. order) : 0.1788376E-02  (-0.1161361E-03)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0712089 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863923     -2.903292 electrons x Angstroem
 Tr[quadrupol]    -10260.247840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200154 eV
 added-field ion interaction         64.890876 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55131E-01    rms(broyden)= 0.55130E-01
  rms(prec ) = 0.68745E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4131
  1.0270  1.0270  0.6729  0.6729  0.4051  0.0386  0.0522  0.0777  0.1600  0.2714
  0.2714  0.2810

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.40512838
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.64991869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.61668604
  PAW double counting   =     43236.16998095   -43335.85642015
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5719.93688032
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14486994 eV

  energy without entropy =     -949.14486994  energy(sigma->0) =     -949.14486994


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




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


    POTLOK:  cpu time      0.4632: real time      0.4680
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     65.1087: real time     65.6950
 BZINTS: Fermi energy:   -4.194665;  480.000000 electrons
         Band energy:-0.572030E+04;  BLOECHL correction:   -0.003129
       DOS:  cpu time      0.0439: real time      0.0442
    CHARGE:  cpu time      2.2923: real time      2.3118
    MIXING:  cpu time      0.0284: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time     67.9444: real time     68.5557

 eigenvalue-minimisations  :  5792
 total energy-change (2. order) : 0.1476732E-03  (-0.7176681E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0773127 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.863743     -2.902686 electrons x Angstroem
 Tr[quadrupol]    -10260.241241

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200070 eV
 added-field ion interaction         64.877344 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33690E-01    rms(broyden)= 0.33689E-01
  rms(prec ) = 0.41500E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4975
  1.3195  1.3195  0.8460  0.8460  0.5041  0.5041  0.0386  0.0522  0.0777  0.1600
  0.2679  0.2679  0.2641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.39167961
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.26594008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.60339557
  PAW double counting   =     43234.89173251   -43334.57570880
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.29643492
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14472227 eV

  energy without entropy =     -949.14472227  energy(sigma->0) =     -949.14472227


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




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


    POTLOK:  cpu time      0.4637: real time      0.4671
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time     65.7469: real time     66.3441
 BZINTS: Fermi energy:   -4.195575;  480.000000 electrons
         Band energy:-0.572010E+04;  BLOECHL correction:   -0.002294
       DOS:  cpu time      0.0458: real time      0.0460
    CHARGE:  cpu time      2.3149: real time      2.3355
    MIXING:  cpu time      0.0220: real time      0.0222
    --------------------------------------------
      LOOP:  cpu time     68.6050: real time     69.2267

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.8452742E-03  (-0.6167464E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0799014 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864218     -2.904282 electrons x Angstroem
 Tr[quadrupol]    -10260.270702

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200290 eV
 added-field ion interaction         64.913018 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18333E-01    rms(broyden)= 0.18333E-01
  rms(prec ) = 0.20379E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5353
  1.4941  1.4941  0.8791  0.8791  0.5667  0.5667  0.4859  0.0386  0.0522  0.0777
  0.1600  0.2671  0.2671  0.2657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.42713292
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.49245691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59788545
  PAW double counting   =     43233.90427199   -43333.58637010
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.10089419
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14387700 eV

  energy without entropy =     -949.14387700  energy(sigma->0) =     -949.14387700


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




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


    POTLOK:  cpu time      0.4648: real time      0.4680
    SETDIJ:  cpu time      0.0062: real time      0.0063
     EDDAV:  cpu time     64.3821: real time     64.9625
 BZINTS: Fermi energy:   -4.196018;  480.000000 electrons
         Band energy:-0.572015E+04;  BLOECHL correction:   -0.002305
       DOS:  cpu time      0.0471: real time      0.0474
    CHARGE:  cpu time      2.3039: real time      2.3233
    MIXING:  cpu time      0.0234: real time      0.0237
    --------------------------------------------
      LOOP:  cpu time     67.2275: real time     67.8313

 eigenvalue-minimisations  :  5760
 total energy-change (2. order) : 0.1209546E-03  (-0.1620066E-04)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0787660 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864259     -2.904421 electrons x Angstroem
 Tr[quadrupol]    -10260.272000

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200309 eV
 added-field ion interaction         64.916110 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27086E-01    rms(broyden)= 0.27086E-01
  rms(prec ) = 0.31557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5343
  1.5198  1.5198  0.8968  0.8968  0.6540  0.6540  0.0386  0.0522  0.0777  0.3800
  0.3800  0.1600  0.2633  0.2633  0.2576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.43020636
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.44154724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59596195
  PAW double counting   =     43233.49199323   -43333.17368156
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.15324262
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14375604 eV

  energy without entropy =     -949.14375604  energy(sigma->0) =     -949.14375604


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




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


    POTLOK:  cpu time      0.4617: real time      0.4649
    SETDIJ:  cpu time      0.0097: real time      0.0098
     EDDAV:  cpu time     61.6048: real time     62.1524
 BZINTS: Fermi energy:   -4.197104;  480.000000 electrons
         Band energy:-0.572032E+04;  BLOECHL correction:   -0.002757
       DOS:  cpu time      0.0476: real time      0.0479
    CHARGE:  cpu time      2.3355: real time      2.3553
    MIXING:  cpu time      0.0234: real time      0.0236
    --------------------------------------------
      LOOP:  cpu time     64.4828: real time     65.0539

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) :-0.1920959E-03  (-0.7549783E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0800051 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864061     -2.903756 electrons x Angstroem
 Tr[quadrupol]    -10260.263960

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200218 eV
 added-field ion interaction         64.901246 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22766E-01    rms(broyden)= 0.22766E-01
  rms(prec ) = 0.25760E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5683
  1.8695  0.9262  0.9262  0.9689  0.8309  0.8309  0.6747  0.4709  0.4709  0.0386
  0.0522  0.0777  0.1600  0.2661  0.2661  0.2637

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.41543430
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.26115973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59288579
  PAW double counting   =     43233.14338642   -43332.82462576
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.31642300
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14394814 eV

  energy without entropy =     -949.14394814  energy(sigma->0) =     -949.14394814


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




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


    POTLOK:  cpu time      0.4652: real time      0.4705
    SETDIJ:  cpu time      0.0093: real time      0.0094
     EDDAV:  cpu time     61.1582: real time     61.7059
 BZINTS: Fermi energy:   -4.197623;  480.000000 electrons
         Band energy:-0.572032E+04;  BLOECHL correction:   -0.002536
       DOS:  cpu time      0.0479: real time      0.0482
    CHARGE:  cpu time      2.3234: real time      2.3430
    MIXING:  cpu time      0.0237: real time      0.0239
    --------------------------------------------
      LOOP:  cpu time     64.0277: real time     64.6008

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.2765887E-03  (-0.4134568E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0805848 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864166     -2.904108 electrons x Angstroem
 Tr[quadrupol]    -10260.269910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200266 eV
 added-field ion interaction         64.909123 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18033E-01    rms(broyden)= 0.18033E-01
  rms(prec ) = 0.19988E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  2.0266  2.0266  0.9009  0.9009  0.9642  0.9642  0.5883  0.5883  0.4644  0.4644
  0.0386  0.0522  0.0777  0.1600  0.2657  0.2657  0.2633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.42326243
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.25973070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.59066428
  PAW double counting   =     43232.85551735   -43332.53616036
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.32377839
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14367155 eV

  energy without entropy =     -949.14367155  energy(sigma->0) =     -949.14367155


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




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


    POTLOK:  cpu time      0.4611: real time      0.4645
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time     61.8913: real time     62.4500
 BZINTS: Fermi energy:   -4.198380;  480.000000 electrons
         Band energy:-0.572035E+04;  BLOECHL correction:   -0.002831
       DOS:  cpu time      0.0484: real time      0.0487
    CHARGE:  cpu time      2.3064: real time      2.3261
    MIXING:  cpu time      0.0233: real time      0.0235
    --------------------------------------------
      LOOP:  cpu time     64.7403: real time     65.3227

 eigenvalue-minimisations  :  5448
 total energy-change (2. order) :-0.1884088E-03  (-0.5962488E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0823642 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864181     -2.904159 electrons x Angstroem
 Tr[quadrupol]    -10260.273558

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200273 eV
 added-field ion interaction         64.910269 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65441E-02    rms(broyden)= 0.65439E-02
  rms(prec ) = 0.68252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  2.0827  2.0827  1.0793  1.0793  0.8989  0.8989  0.6395  0.6395  0.4496  0.4496
  0.0386  0.0522  0.0777  0.1600  0.3811  0.2658  0.2658  0.2635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.42440179
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.22958346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58911156
  PAW double counting   =     43232.77348518   -43332.45382330
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.35400557
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14385996 eV

  energy without entropy =     -949.14385996  energy(sigma->0) =     -949.14385996


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




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


    POTLOK:  cpu time      0.4640: real time      0.4672
    SETDIJ:  cpu time      0.0071: real time      0.0072
     EDDAV:  cpu time     63.0854: real time     63.8244
 BZINTS: Fermi energy:   -4.198470;  480.000000 electrons
         Band energy:-0.572034E+04;  BLOECHL correction:   -0.002474
       DOS:  cpu time      0.0459: real time      0.0462
    CHARGE:  cpu time      2.3082: real time      2.3275
    MIXING:  cpu time      0.0241: real time      0.0243
    --------------------------------------------
      LOOP:  cpu time     65.9348: real time     66.6968

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) : 0.3047675E-03  (-0.1908354E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0814975 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864308     -2.904586 electrons x Angstroem
 Tr[quadrupol]    -10260.277967

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200332 eV
 added-field ion interaction         64.919805 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.66820E-02    rms(broyden)= 0.66820E-02
  rms(prec ) = 0.72392E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7075
  2.6503  2.6503  0.9032  0.9032  1.0200  1.0200  0.6491  0.6491  0.5558  0.4670
  0.4670  0.0386  0.0522  0.0777  0.1600  0.3846  0.2657  0.2657  0.2635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.43387865
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.25212236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58873304
  PAW double counting   =     43232.83708260   -43332.51729936
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.34038162
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14355519 eV

  energy without entropy =     -949.14355519  energy(sigma->0) =     -949.14355519


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




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


    POTLOK:  cpu time      0.4621: real time      0.4659
    SETDIJ:  cpu time      0.0092: real time      0.0092
     EDDAV:  cpu time     58.3489: real time     58.8740
 BZINTS: Fermi energy:   -4.198686;  480.000000 electrons
         Band energy:-0.572037E+04;  BLOECHL correction:   -0.002558
       DOS:  cpu time      0.0504: real time      0.0507
    CHARGE:  cpu time      2.3117: real time      2.3317
    MIXING:  cpu time      0.0243: real time      0.0245
    --------------------------------------------
      LOOP:  cpu time     61.2065: real time     61.7559

 eigenvalue-minimisations  :  5024
 total energy-change (2. order) :-0.6722775E-04  (-0.6513995E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0811828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864332     -2.904666 electrons x Angstroem
 Tr[quadrupol]    -10260.278418

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200343 eV
 added-field ion interaction         64.921598 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.79856E-02    rms(broyden)= 0.79855E-02
  rms(prec ) = 0.91250E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.9556  2.9556  1.2008  1.2008  0.8992  0.8992  0.7565  0.7565  0.6533  0.6533
  0.4671  0.4671  0.0386  0.0522  0.0777  0.1600  0.2657  0.2657  0.2635  0.3695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.43566059
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.22622034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58841147
  PAW double counting   =     43232.87018024   -43332.55035849
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.36784974
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14362242 eV

  energy without entropy =     -949.14362242  energy(sigma->0) =     -949.14362242


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




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


    POTLOK:  cpu time      0.4642: real time      0.4671
    SETDIJ:  cpu time      0.0064: real time      0.0064
     EDDAV:  cpu time     59.1767: real time     59.7041
 BZINTS: Fermi energy:   -4.199294;  480.000000 electrons
         Band energy:-0.572040E+04;  BLOECHL correction:   -0.002675
       DOS:  cpu time      0.0460: real time      0.0463
    CHARGE:  cpu time      2.2948: real time      2.3151
    MIXING:  cpu time      0.0257: real time      0.0259
    --------------------------------------------
      LOOP:  cpu time     62.0138: real time     62.5650

 eigenvalue-minimisations  :  5112
 total energy-change (2. order) :-0.1025765E-03  (-0.1486998E-05)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0820098 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864384     -2.904839 electrons x Angstroem
 Tr[quadrupol]    -10260.280943

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200367 eV
 added-field ion interaction         64.925469 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22323E-02    rms(broyden)= 0.22321E-02
  rms(prec ) = 0.23227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  3.0515  3.0515  1.2189  1.2189  0.9001  0.9001  0.7735  0.7735  0.6151  0.6151
  0.0386  0.0522  0.0777  0.4760  0.4760  0.4506  0.4506  0.1600  0.2657  0.2657
  0.2635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.43950750
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.19865136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58728535
  PAW double counting   =     43232.85049149   -43332.53044375
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.39846807
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14372499 eV

  energy without entropy =     -949.14372499  energy(sigma->0) =     -949.14372499


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




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


    POTLOK:  cpu time      0.4655: real time      0.4684
    SETDIJ:  cpu time      0.0054: real time      0.0054
     EDDAV:  cpu time     60.7195: real time     61.2777
 BZINTS: Fermi energy:   -4.199428;  480.000000 electrons
         Band energy:-0.572042E+04;  BLOECHL correction:   -0.002625
       DOS:  cpu time      0.0478: real time      0.0481
    CHARGE:  cpu time      2.2901: real time      2.3099
    MIXING:  cpu time      0.0255: real time      0.0257
    --------------------------------------------
      LOOP:  cpu time     63.5537: real time     64.1352

 eigenvalue-minimisations  :  5288
 total energy-change (2. order) : 0.3811053E-04  (-0.4200679E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0813150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864439     -2.905026 electrons x Angstroem
 Tr[quadrupol]    -10260.281984

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200393 eV
 added-field ion interaction         64.929643 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45958E-02    rms(broyden)= 0.45957E-02
  rms(prec ) = 0.56968E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  3.1642  3.1642  1.2840  1.2840  0.8995  0.8995  0.7916  0.7916  0.7514  0.6474
  0.5098  0.5098  0.4618  0.4618  0.0386  0.0522  0.0777  0.1600  0.2657  0.2657
  0.2635  0.3883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.44365600
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.18088477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58685929
  PAW double counting   =     43232.86479592   -43332.54467933
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.41998784
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14368688 eV

  energy without entropy =     -949.14368688  energy(sigma->0) =     -949.14368688


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




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


    POTLOK:  cpu time      0.4675: real time      0.4715
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     53.2421: real time     53.7767
 BZINTS: Fermi energy:   -4.199766;  480.000000 electrons
         Band energy:-0.572045E+04;  BLOECHL correction:   -0.002670
       DOS:  cpu time      0.0476: real time      0.0479
    CHARGE:  cpu time      2.2732: real time      2.2923
    MIXING:  cpu time      0.0244: real time      0.0246
    --------------------------------------------
      LOOP:  cpu time     56.0601: real time     56.6182

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) :-0.3791752E-04  (-0.2025397E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0816222 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864468     -2.905124 electrons x Angstroem
 Tr[quadrupol]    -10260.282901

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200406 eV
 added-field ion interaction         64.931823 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26849E-02    rms(broyden)= 0.26849E-02
  rms(prec ) = 0.32552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8368
  4.2245  2.3646  1.4582  1.4582  0.9001  0.9001  0.9279  0.9279  0.8465  0.8465
  0.6957  0.6957  0.0386  0.0522  0.0777  0.4675  0.4675  0.5204  0.1600  0.2657
  0.2657  0.2635  0.4209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.44582212
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.15685724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58611232
  PAW double counting   =     43232.83072261   -43332.51047946
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.44559900
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14372480 eV

  energy without entropy =     -949.14372480  energy(sigma->0) =     -949.14372480


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




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


    POTLOK:  cpu time      0.4652: real time      0.4685
    SETDIJ:  cpu time      0.0057: real time      0.0057
     EDDAV:  cpu time     57.6119: real time     58.1385
 BZINTS: Fermi energy:   -4.200209;  480.000000 electrons
         Band energy:-0.572048E+04;  BLOECHL correction:   -0.002699
       DOS:  cpu time      0.0451: real time      0.0454
    CHARGE:  cpu time      2.2969: real time      2.3162
    MIXING:  cpu time      0.0251: real time      0.0253
    --------------------------------------------
      LOOP:  cpu time     60.4499: real time     60.9998

 eigenvalue-minimisations  :  4928
 total energy-change (2. order) :-0.2839905E-04  (-0.5860579E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0821283 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864519     -2.905294 electrons x Angstroem
 Tr[quadrupol]    -10260.284490

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200430 eV
 added-field ion interaction         64.935622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14123E-02    rms(broyden)= 0.14122E-02
  rms(prec ) = 0.16229E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8857
  5.0216  2.5046  1.6359  1.6359  0.9002  0.9002  1.0492  1.0492  0.7859  0.7859
  0.7234  0.7234  0.0386  0.0522  0.0777  0.5434  0.5434  0.4642  0.4642  0.1600
  0.2657  0.2657  0.2635  0.4037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.44959782
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.12691635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58518108
  PAW double counting   =     43232.80907341   -43332.48867251
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.47857051
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14375320 eV

  energy without entropy =     -949.14375320  energy(sigma->0) =     -949.14375320


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




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


    POTLOK:  cpu time      0.4633: real time      0.4663
    SETDIJ:  cpu time      0.0072: real time      0.0072
     EDDAV:  cpu time     57.1594: real time     57.6869
 BZINTS: Fermi energy:   -4.200444;  480.000000 electrons
         Band energy:-0.572050E+04;  BLOECHL correction:   -0.002668
       DOS:  cpu time      0.0460: real time      0.0465
    CHARGE:  cpu time      2.2692: real time      2.2887
    MIXING:  cpu time      0.0250: real time      0.0252
    --------------------------------------------
      LOOP:  cpu time     59.9700: real time     60.5208

 eigenvalue-minimisations  :  4896
 total energy-change (2. order) : 0.2308306E-04  (-0.2869077E-06)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0821070 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864565     -2.905449 electrons x Angstroem
 Tr[quadrupol]    -10260.285159

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200451 eV
 added-field ion interaction         64.939103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.86845E-03    rms(broyden)= 0.86844E-03
  rms(prec ) = 0.10633E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9031
  4.2958  3.4204  1.7525  1.7525  1.1684  1.1684  0.9002  0.9002  0.8062  0.8062
  0.6817  0.6817  0.6355  0.5728  0.5728  0.0386  0.0522  0.0777  0.4650  0.4650
  0.1600  0.2657  0.2657  0.2635  0.4077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.45305696
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.10384219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58475177
  PAW double counting   =     43232.83008027   -43332.50964324
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.50468753
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373012 eV

  energy without entropy =     -949.14373012  energy(sigma->0) =     -949.14373012


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




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


    POTLOK:  cpu time      0.4682: real time      0.4712
    SETDIJ:  cpu time      0.0083: real time      0.0084
     EDDAV:  cpu time     52.1632: real time     52.6540
 BZINTS: Fermi energy:   -4.200503;  480.000000 electrons
         Band energy:-0.572052E+04;  BLOECHL correction:   -0.002673
       DOS:  cpu time      0.0476: real time      0.0479
    CHARGE:  cpu time      2.3302: real time      2.3504
    MIXING:  cpu time      0.0259: real time      0.0261
    --------------------------------------------
      LOOP:  cpu time     55.0434: real time     55.5580

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) :-0.6671529E-05  (-0.6069341E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0820828 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864576     -2.905486 electrons x Angstroem
 Tr[quadrupol]    -10260.284556

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200456 eV
 added-field ion interaction         64.939918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55513E-03    rms(broyden)= 0.55513E-03
  rms(prec ) = 0.72247E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9499
  5.0288  3.4268  1.7047  1.7047  1.4572  1.4572  0.9001  0.9001  0.8803  0.8803
  0.7250  0.7250  0.6467  0.6467  0.5768  0.5768  0.0386  0.0522  0.0777  0.4653
  0.4653  0.1600  0.2657  0.2657  0.2635  0.4065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.45386748
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.09188479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58477111
  PAW double counting   =     43232.84439081   -43332.52398807
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.51744717
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373679 eV

  energy without entropy =     -949.14373679  energy(sigma->0) =     -949.14373679


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




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


    POTLOK:  cpu time      0.4606: real time      0.4638
    SETDIJ:  cpu time      0.0078: real time      0.0079
     EDDAV:  cpu time     50.5474: real time     51.0533
 BZINTS: Fermi energy:   -4.200688;  480.000000 electrons
         Band energy:-0.572054E+04;  BLOECHL correction:   -0.002596
       DOS:  cpu time      0.0473: real time      0.0476
    CHARGE:  cpu time      2.3435: real time      2.3672
    MIXING:  cpu time      0.0267: real time      0.0269
    --------------------------------------------
      LOOP:  cpu time     53.4333: real time     53.9667

 eigenvalue-minimisations  :  4124
 total energy-change (2. order) : 0.6084878E-04  (-0.9954943E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819642 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864631     -2.905671 electrons x Angstroem
 Tr[quadrupol]    -10260.284910

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200482 eV
 added-field ion interaction         64.944065 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.63899E-03    rms(broyden)= 0.63897E-03
  rms(prec ) = 0.67101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9780
  5.4146  3.5867  1.8301  1.8301  1.5401  1.5401  0.9001  0.9001  0.9430  0.9430
  0.7616  0.7616  0.0386  0.0522  0.0777  0.6564  0.5900  0.5900  0.5793  0.5793
  0.4656  0.4656  0.1600  0.2657  0.2657  0.2635  0.4061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.45798903
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.07468057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58446160
  PAW double counting   =     43232.86287672   -43332.54245128
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.53842528
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14367594 eV

  energy without entropy =     -949.14367594  energy(sigma->0) =     -949.14367594


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




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


    POTLOK:  cpu time      0.4646: real time      0.4678
    SETDIJ:  cpu time      0.0050: real time      0.0050
     EDDAV:  cpu time     51.7645: real time     52.2662
 BZINTS: Fermi energy:   -4.200835;  480.000000 electrons
         Band energy:-0.572056E+04;  BLOECHL correction:   -0.002640
       DOS:  cpu time      0.0483: real time      0.0486
    CHARGE:  cpu time      2.3497: real time      2.3722
    MIXING:  cpu time      0.0260: real time      0.0262
    --------------------------------------------
      LOOP:  cpu time     54.6580: real time     55.1860

 eigenvalue-minimisations  :  4264
 total energy-change (2. order) :-0.4106713E-04  (-0.6610102E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0820606 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864647     -2.905723 electrons x Angstroem
 Tr[quadrupol]    -10260.284459

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200489 eV
 added-field ion interaction         64.945213 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40743E-03    rms(broyden)= 0.40743E-03
  rms(prec ) = 0.51809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9940
  5.3784  3.8714  1.9028  1.9028  1.5886  1.5886  0.9001  0.9001  1.0399  1.0399
  0.7830  0.7830  0.6682  0.6682  0.6790  0.0386  0.0522  0.0777  0.5641  0.5641
  0.5504  0.4655  0.4655  0.1600  0.2657  0.2657  0.2635  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.45912947
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.05881627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58427432
  PAW double counting   =     43232.86087043   -43332.54043976
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.55528905
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14371701 eV

  energy without entropy =     -949.14371701  energy(sigma->0) =     -949.14371701


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




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


    POTLOK:  cpu time      0.4664: real time      0.4711
    SETDIJ:  cpu time      0.0060: real time      0.0061
     EDDAV:  cpu time     51.6790: real time     52.2138
 BZINTS: Fermi energy:   -4.200929;  480.000000 electrons
         Band energy:-0.572056E+04;  BLOECHL correction:   -0.002626
       DOS:  cpu time      0.0473: real time      0.0476
    CHARGE:  cpu time      2.3077: real time      2.3293
    MIXING:  cpu time      0.0283: real time      0.0285
    --------------------------------------------
      LOOP:  cpu time     54.5346: real time     55.0963

 eigenvalue-minimisations  :  4088
 total energy-change (2. order) : 0.7407274E-05  (-0.3441238E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0820584 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864671     -2.905806 electrons x Angstroem
 Tr[quadrupol]    -10260.284104

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200500 eV
 added-field ion interaction         64.947073 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52561E-03    rms(broyden)= 0.52561E-03
  rms(prec ) = 0.64781E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0481
  6.4871  3.6144  2.7192  1.5983  1.5983  1.3989  1.3989  0.9001  0.9001  0.9510
  0.9510  0.7871  0.7871  0.8250  0.0386  0.0522  0.0777  0.6351  0.6351  0.5705
  0.5705  0.6068  0.4656  0.4656  0.1600  0.2657  0.2657  0.2635  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.46097838
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.05237606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58426943
  PAW double counting   =     43232.86660631   -43332.54620861
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.56353289
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14370960 eV

  energy without entropy =     -949.14370960  energy(sigma->0) =     -949.14370960


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




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


    POTLOK:  cpu time      0.4637: real time      0.4668
    SETDIJ:  cpu time      0.0075: real time      0.0075
     EDDAV:  cpu time     51.0592: real time     51.5375
 BZINTS: Fermi energy:   -4.201092;  480.000000 electrons
         Band energy:-0.572058E+04;  BLOECHL correction:   -0.002648
       DOS:  cpu time      0.0440: real time      0.0443
    CHARGE:  cpu time      2.3306: real time      2.3511
    MIXING:  cpu time      0.0264: real time      0.0266
    --------------------------------------------
      LOOP:  cpu time     53.9314: real time     54.4338

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.2244173E-04  (-0.5343837E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0820309 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864701     -2.905906 electrons x Angstroem
 Tr[quadrupol]    -10260.283469

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200514 eV
 added-field ion interaction         64.949321 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.22352E-03    rms(broyden)= 0.22351E-03
  rms(prec ) = 0.27569E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0833
  5.6384  5.2640  2.6233  1.6214  1.6214  1.6599  1.6599  0.9001  0.9001  0.9826
  0.9826  0.7931  0.7931  0.7977  0.7977  0.0386  0.0522  0.0777  0.6520  0.6520
  0.5621  0.5621  0.5733  0.4655  0.4655  0.1600  0.2657  0.2657  0.2635  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.46321205
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.03770656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58411466
  PAW double counting   =     43232.87650862   -43332.55611707
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.58029758
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373204 eV

  energy without entropy =     -949.14373204  energy(sigma->0) =     -949.14373204


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




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


    POTLOK:  cpu time      0.4608: real time      0.4639
    SETDIJ:  cpu time      0.0277: real time      0.0278
     EDDAV:  cpu time     51.0388: real time     51.5044
 BZINTS: Fermi energy:   -4.201163;  480.000000 electrons
         Band energy:-0.572058E+04;  BLOECHL correction:   -0.002648
       DOS:  cpu time      0.0472: real time      0.0475
    CHARGE:  cpu time      2.2860: real time      2.3059
    MIXING:  cpu time      0.0276: real time      0.0278
    --------------------------------------------
      LOOP:  cpu time     53.8881: real time     54.3773

 eigenvalue-minimisations  :  4152
 total energy-change (2. order) :-0.4261266E-05  (-0.3297210E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0820357 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864718     -2.905962 electrons x Angstroem
 Tr[quadrupol]    -10260.283025

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200522 eV
 added-field ion interaction         64.950559 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25816E-03    rms(broyden)= 0.25815E-03
  rms(prec ) = 0.33180E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1359
  7.0776  5.3049  2.5148  2.1377  1.6108  1.6108  1.3622  1.3622  0.9001  0.9001
  0.9599  0.9599  0.8101  0.8101  0.7315  0.7315  0.0386  0.0522  0.0777  0.6227
  0.6227  0.5645  0.5645  0.5930  0.4656  0.4656  0.1600  0.2657  0.2657  0.2635
  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.46444305
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.03694032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58409602
  PAW double counting   =     43232.87722743   -43332.55684621
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.58227011
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373630 eV

  energy without entropy =     -949.14373630  energy(sigma->0) =     -949.14373630


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




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


    POTLOK:  cpu time      0.4610: real time      0.4644
    SETDIJ:  cpu time      0.0092: real time      0.0093
     EDDAV:  cpu time     50.3086: real time     50.7593
 BZINTS: Fermi energy:   -4.201306;  480.000000 electrons
         Band energy:-0.572059E+04;  BLOECHL correction:   -0.002658
       DOS:  cpu time      0.0417: real time      0.0419
    CHARGE:  cpu time      2.3538: real time      2.3738
    MIXING:  cpu time      0.0286: real time      0.0288
    --------------------------------------------
      LOOP:  cpu time     53.2030: real time     53.6775

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) :-0.1138682E-04  (-0.3024238E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0820119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864744     -2.906051 electrons x Angstroem
 Tr[quadrupol]    -10260.282353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200534 eV
 added-field ion interaction         64.952541 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15600E-03    rms(broyden)= 0.15600E-03
  rms(prec ) = 0.18460E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2067
  8.8107  5.5540  2.8235  2.1079  1.5796  1.5796  1.5036  1.5036  0.9001  0.9001
  1.0206  0.9584  0.9584  0.7921  0.7921  0.0386  0.0522  0.0777  0.1600  0.7021
  0.7021  0.2657  0.2657  0.2635  0.6299  0.6299  0.5623  0.5623  0.4656  0.4656
  0.5815  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.46641199
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.03050677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58395227
  PAW double counting   =     43232.87806566   -43332.55767507
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.59054963
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14374769 eV

  energy without entropy =     -949.14374769  energy(sigma->0) =     -949.14374769


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




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


    POTLOK:  cpu time      0.4648: real time      0.4689
    SETDIJ:  cpu time      0.0039: real time      0.0040
     EDDAV:  cpu time     50.0406: real time     50.5079
 BZINTS: Fermi energy:   -4.201406;  480.000000 electrons
         Band energy:-0.572059E+04;  BLOECHL correction:   -0.002652
       DOS:  cpu time      0.0479: real time      0.0482
    CHARGE:  cpu time      2.3265: real time      2.3468
    MIXING:  cpu time      0.0271: real time      0.0275
    --------------------------------------------
      LOOP:  cpu time     52.9109: real time     53.4033

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.2975576E-05  (-0.2523737E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819843 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864765     -2.906120 electrons x Angstroem
 Tr[quadrupol]    -10260.281662

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200544 eV
 added-field ion interaction         64.954088 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23451E-03    rms(broyden)= 0.23451E-03
  rms(prec ) = 0.25908E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2570
  9.8199  5.4402  2.8489  2.8489  1.6809  1.6809  1.5811  1.5811  0.9001  0.9001
  1.0347  1.0347  0.8749  0.8749  0.8117  0.8117  0.0386  0.0522  0.0777  0.1600
  0.2657  0.2657  0.2635  0.7195  0.6287  0.6287  0.4656  0.4656  0.5640  0.5640
  0.5948  0.5948  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.46795018
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.02756195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58384165
  PAW double counting   =     43232.87699033   -43332.55659214
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.59492663
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14374471 eV

  energy without entropy =     -949.14374471  energy(sigma->0) =     -949.14374471


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




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


    POTLOK:  cpu time      0.4659: real time      0.4692
    SETDIJ:  cpu time      0.0063: real time      0.0063
     EDDAV:  cpu time     51.2906: real time     51.7603
 BZINTS: Fermi energy:   -4.201478;  480.000000 electrons
         Band energy:-0.572060E+04;  BLOECHL correction:   -0.002642
       DOS:  cpu time      0.0481: real time      0.0484
    CHARGE:  cpu time      2.3166: real time      2.3362
    MIXING:  cpu time      0.0290: real time      0.0292
    --------------------------------------------
      LOOP:  cpu time     54.1564: real time     54.6497

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) : 0.7512746E-05  (-0.1551034E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819544 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864780     -2.906171 electrons x Angstroem
 Tr[quadrupol]    -10260.281008

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200551 eV
 added-field ion interaction         64.955238 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33426E-03    rms(broyden)= 0.33425E-03
  rms(prec ) = 0.39531E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3085
 11.1710  5.3817  3.1390  3.1390  1.8481  1.8481  1.5490  1.5490  0.9001  0.9001
  1.1339  1.1339  0.9105  0.9105  0.7936  0.7936  0.0386  0.0522  0.0777  0.1600
  0.2657  0.2657  0.2635  0.4656  0.4656  0.6749  0.6587  0.6587  0.5650  0.5650
  0.6098  0.6098  0.5839  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.46909230
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.02675727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58377520
  PAW double counting   =     43232.86880989   -43332.54841202
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.59679915
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373720 eV

  energy without entropy =     -949.14373720  energy(sigma->0) =     -949.14373720


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




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


    POTLOK:  cpu time      0.4623: real time      0.4654
    SETDIJ:  cpu time      0.0099: real time      0.0100
     EDDAV:  cpu time     49.8907: real time     50.3540
 BZINTS: Fermi energy:   -4.201547;  480.000000 electrons
         Band energy:-0.572060E+04;  BLOECHL correction:   -0.002638
       DOS:  cpu time      0.0483: real time      0.0485
    CHARGE:  cpu time      2.3161: real time      2.3362
    MIXING:  cpu time      0.0284: real time      0.0287
    --------------------------------------------
      LOOP:  cpu time     52.7557: real time     53.2428

 eigenvalue-minimisations  :  3992
 total energy-change (2. order) : 0.2042390E-05  (-0.1155605E-07)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819622 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864794     -2.906218 electrons x Angstroem
 Tr[quadrupol]    -10260.280195

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200557 eV
 added-field ion interaction         64.956290 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21343E-03    rms(broyden)= 0.21343E-03
  rms(prec ) = 0.25977E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3470
 12.2477  4.6240  3.5406  3.5406  1.9895  1.9895  1.5722  1.5722  0.9001  0.9001
  1.2570  1.2570  0.9420  0.9420  0.0386  0.0522  0.0777  0.8028  0.8028  0.1600
  0.7699  0.7699  0.2657  0.2657  0.2635  0.4656  0.4656  0.6300  0.6300  0.5640
  0.5640  0.6434  0.6434  0.5895  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.47013805
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.02676662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58373267
  PAW double counting   =     43232.86568959   -43332.54528219
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.59780050
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373516 eV

  energy without entropy =     -949.14373516  energy(sigma->0) =     -949.14373516


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




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


    POTLOK:  cpu time      0.4626: real time      0.4664
    SETDIJ:  cpu time      0.0052: real time      0.0052
     EDDAV:  cpu time     48.9251: real time     49.3756
 BZINTS: Fermi energy:   -4.201597;  480.000000 electrons
         Band energy:-0.572060E+04;  BLOECHL correction:   -0.002632
       DOS:  cpu time      0.0466: real time      0.0469
    CHARGE:  cpu time      2.2869: real time      2.3073
    MIXING:  cpu time      0.0306: real time      0.0308
    --------------------------------------------
      LOOP:  cpu time     51.7569: real time     52.2322

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.4373840E-05  (-0.7961335E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819541 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864808     -2.906263 electrons x Angstroem
 Tr[quadrupol]    -10260.279413

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200564 eV
 added-field ion interaction         64.957297 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.19376E-03    rms(broyden)= 0.19376E-03
  rms(prec ) = 0.24974E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4051
 13.3023  4.8081  4.8081  3.1037  1.9435  1.9435  1.5865  1.5865  1.4219  1.4219
  0.9001  0.9001  0.9903  0.9903  0.0386  0.0522  0.0777  0.9197  0.9197  0.8027
  0.8027  0.1600  0.2657  0.2657  0.2635  0.4656  0.4656  0.5644  0.5644  0.6356
  0.6356  0.6644  0.6644  0.6488  0.5953  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.47113943
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.02594666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58370920
  PAW double counting   =     43232.86051713   -43332.54010481
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.59959891
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373079 eV

  energy without entropy =     -949.14373079  energy(sigma->0) =     -949.14373079


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4649
    SETDIJ:  cpu time      0.0055: real time      0.0056
     EDDAV:  cpu time     48.3870: real time     48.8305
 BZINTS: Fermi energy:   -4.201670;  480.000000 electrons
         Band energy:-0.572060E+04;  BLOECHL correction:   -0.002634
       DOS:  cpu time      0.0459: real time      0.0462
    CHARGE:  cpu time      2.3008: real time      2.3202
    MIXING:  cpu time      0.0300: real time      0.0302
    --------------------------------------------
      LOOP:  cpu time     51.2307: real time     51.6975

 eigenvalue-minimisations  :  3816
 total energy-change (2. order) :-0.3767083E-05  (-0.8385168E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819449 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864829     -2.906337 electrons x Angstroem
 Tr[quadrupol]    -10260.277750

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200574 eV
 added-field ion interaction         64.958940 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.20067E-03    rms(broyden)= 0.20067E-03
  rms(prec ) = 0.27170E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4602
 14.4523  5.2863  5.2863  3.0472  2.0859  2.0859  1.5872  1.5872  1.5186  1.5186
  0.9001  0.9001  1.0777  1.0777  0.9138  0.9138  0.0386  0.0522  0.0777  0.7972
  0.7972  0.1600  0.2657  0.2657  0.2635  0.7156  0.7156  0.4656  0.4656  0.6337
  0.6337  0.5642  0.5642  0.6562  0.6562  0.5939  0.4062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.47277192
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.02284528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58368931
  PAW double counting   =     43232.85434858   -43332.53392894
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.60432399
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373455 eV

  energy without entropy =     -949.14373455  energy(sigma->0) =     -949.14373455


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4656: real time      0.4692
    SETDIJ:  cpu time      0.0056: real time      0.0056
     EDDAV:  cpu time     49.4265: real time     49.8817
 BZINTS: Fermi energy:   -4.201713;  480.000000 electrons
         Band energy:-0.572061E+04;  BLOECHL correction:   -0.002631
       DOS:  cpu time      0.0475: real time      0.0478
    CHARGE:  cpu time      2.3173: real time      2.3377
    MIXING:  cpu time      0.0298: real time      0.0300
    --------------------------------------------
      LOOP:  cpu time     52.2924: real time     52.7719

 eigenvalue-minimisations  :  3936
 total energy-change (2. order) : 0.1920504E-05  (-0.5507785E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819445 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864847     -2.906397 electrons x Angstroem
 Tr[quadrupol]    -10260.276736

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200582 eV
 added-field ion interaction         64.960293 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18517E-03    rms(broyden)= 0.18517E-03
  rms(prec ) = 0.25358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4920
 15.1812  5.4426  5.4426  3.1751  2.2688  2.2688  1.6005  1.6005  1.5739  1.5739
  0.9001  0.9001  1.1621  1.1621  0.9512  0.9512  0.0386  0.0522  0.0777  0.8004
  0.8004  0.1600  0.2657  0.2657  0.2635  0.7635  0.7635  0.4656  0.4656  0.4062
  0.6340  0.6340  0.5643  0.5643  0.6600  0.6600  0.6329  0.6052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.47411620
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.01912515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58365495
  PAW double counting   =     43232.85346310   -43332.53303624
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.60935935
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373263 eV

  energy without entropy =     -949.14373263  energy(sigma->0) =     -949.14373263


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4666: real time      0.4697
    SETDIJ:  cpu time      0.0101: real time      0.0101
     EDDAV:  cpu time     48.4401: real time     48.8943
 BZINTS: Fermi energy:   -4.201778;  480.000000 electrons
         Band energy:-0.572062E+04;  BLOECHL correction:   -0.002633
       DOS:  cpu time      0.0486: real time      0.0489
    CHARGE:  cpu time      2.3178: real time      2.3447
    MIXING:  cpu time      0.0310: real time      0.0312
    --------------------------------------------
      LOOP:  cpu time     51.3141: real time     51.7988

 eigenvalue-minimisations  :  3824
 total energy-change (2. order) :-0.4154281E-05  (-0.6021435E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819190 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864886     -2.906526 electrons x Angstroem
 Tr[quadrupol]    -10260.274526

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200600 eV
 added-field ion interaction         64.963165 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.34633E-03    rms(broyden)= 0.34633E-03
  rms(prec ) = 0.46043E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5424
 16.1617  5.8048  5.8048  3.5843  2.3768  2.3768  1.6785  1.6785  1.5726  1.5726
  0.9001  0.9001  1.2370  1.2370  0.9646  0.9646  0.0386  0.0522  0.0777  0.8011
  0.8011  0.1600  0.2657  0.2657  0.2635  0.7690  0.7690  0.4656  0.4656  0.7585
  0.5643  0.5643  0.6343  0.6343  0.6832  0.6832  0.4062  0.6081  0.6081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.47697038
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698687.00821477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58361792
  PAW double counting   =     43232.85137628   -43332.53094602
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.62309442
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14373679 eV

  energy without entropy =     -949.14373679  energy(sigma->0) =     -949.14373679


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4694: real time      0.4725
    SETDIJ:  cpu time      0.0046: real time      0.0046
     EDDAV:  cpu time     49.8905: real time     50.3560
 BZINTS: Fermi energy:   -4.201841;  480.000000 electrons
         Band energy:-0.572064E+04;  BLOECHL correction:   -0.002636
       DOS:  cpu time      0.0487: real time      0.0489
    CHARGE:  cpu time      2.3107: real time      2.3306
    MIXING:  cpu time      0.0316: real time      0.0319
    --------------------------------------------
      LOOP:  cpu time     52.7556: real time     53.2445

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) :-0.4159403E-05  (-0.5943771E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864926     -2.906663 electrons x Angstroem
 Tr[quadrupol]    -10260.272363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200619 eV
 added-field ion interaction         64.966229 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31614E-03    rms(broyden)= 0.31614E-03
  rms(prec ) = 0.41922E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5667
 16.6555  5.8802  5.8802  3.8963  2.4138  2.4138  1.8135  1.8135  1.5644  1.5644
  0.9001  0.9001  1.3397  1.3397  0.9947  0.9947  0.0386  0.0522  0.0777  0.9066
  0.9066  0.8021  0.8021  0.1600  0.2657  0.2657  0.2635  0.4656  0.4656  0.7131
  0.7131  0.7343  0.6341  0.6341  0.5643  0.5643  0.4062  0.6338  0.6338  0.5988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.48001606
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698686.99685376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58356939
  PAW double counting   =     43232.84801681   -43332.52757935
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.63746395
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14374095 eV

  energy without entropy =     -949.14374095  energy(sigma->0) =     -949.14374095


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4731: real time      0.4764
    SETDIJ:  cpu time      0.0076: real time      0.0076
     EDDAV:  cpu time     46.7651: real time     47.2016
 BZINTS: Fermi energy:   -4.201887;  480.000000 electrons
         Band energy:-0.572065E+04;  BLOECHL correction:   -0.002634
       DOS:  cpu time      0.0482: real time      0.0485
    --------------------------------------------
      LOOP:  cpu time     47.2939: real time     47.7341

 eigenvalue-minimisations  :  3680
 total energy-change (2. order) :-0.4500616E-06  (-0.4462438E-08)
 number of electron     480.0000004 magnetization 
 augmentation part       14.0819258 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.000000      0.864968     -2.906803 electrons x Angstroem
 Tr[quadrupol]    -10260.270728

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.200638 eV
 added-field ion interaction         64.969356 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       293.48312406
  Ewald energy   TEWEN  =    681193.98580107
  -Hartree energ DENC   =   -698686.98598526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1709.58353798
  PAW double counting   =     43232.84337858   -43332.52294141
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =     -5720.65140919
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -949.14374140 eV

  energy without entropy =     -949.14374140  energy(sigma->0) =     -949.14374140


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.6726       2 -56.7040       3 -57.3319       4 -57.0312       5 -57.6155
       6 -62.4786       7 -57.2538       8 -57.9124       9 -61.1458      10 -57.6077
      11 -58.2532      12 -57.9447      13 -58.5676      14 -61.7454      15 -60.4888
      16 -61.0813      17 -58.8805      18 -58.5625      19 -59.2020      20 -58.8858
      21 -59.5174      22 -61.3820      23 -60.7798      24 -59.2006      25 -59.8406
      26 -60.4600      27 -59.8344      28 -59.5215      29 -60.1595      30 -58.2409
      31 -60.1520      32 -61.4889      33 -55.9457      34 -56.5209      35 -56.0251
      36 -62.5178      37 -56.1341      38 -61.9015      39 -56.6476      40 -60.8003
      41 -56.0794      42 -56.9089      43 -56.0828      44 -62.5022      45 -61.6918
      46 -56.0873      47 -62.5083      48 -62.7898      49 -44.6845      50 -43.7425
      51 -42.4731      52 -43.1118      53 -45.2848      54 -44.3637      55 -40.0775
      56 -42.7940      57 -43.4253      58 -42.7917      59 -45.7255      60 -43.1102
      61 -43.7516      62 -46.9049      63 -39.6657      64 -46.8009      65 -43.4332
      66 -44.0724      67 -39.6713      68 -46.7331      69 -42.4763      70 -46.7749
      71 -40.8349      72 -40.5622      73 -40.5916      74 -41.2295      75 -46.5681
      76 -45.4179      77 -40.0290      78 -40.9275      79 -41.5250      80 -45.0838
      81 -45.5637      82 -42.1527      83 -46.5040      84 -41.8267      85 -40.3788
      86 -44.7100      87 -39.7828      88 -41.5168      89 -42.1606      90 -45.6444
      91 -44.9732      92 -41.8500      93 -44.0587      94 -39.7922      95 -41.1756
      96 -44.4056      97 -75.4967      98 -74.7236      99 -75.2824     100 -74.9631
     101 -75.3292     102 -76.1472     103 -75.9322     104 -75.9843     105 -75.9596
     106 -75.0711     107 -74.3843     108 -72.4641     109 -74.0442     110 -70.9160
     111 -71.1918     112 -70.4939     113 -70.8373     114 -70.2339     115 -70.6155
     116 -71.5285     117 -70.1057     118 -69.5461     119 -69.7068     120 -69.6065
     121 -69.7604     122 -69.6776     123 -69.6923     124 -70.2918     125 -71.1990
     126 -71.8245     127 -71.4959     128 -74.3641     129 -73.7426     130 -74.0717
     131 -73.4242     132 -73.7362     133 -73.1013     134 -73.4182     135 -72.7857
     136 -73.1050     137 -75.9879     138 -72.7843     139 -72.1513     140 -72.4696
     141 -71.8370     142 -72.1462     143 -74.6674     144 -76.2669
 
 
 
 E-fermi :  -4.2019     XC(G=0):  -3.4463     alpha+bet : -2.1631

 Fermi energy:        -4.2018873484

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4580      2.00000
      2     -25.3268      2.00000
      3     -25.2410      2.00000
      4     -25.2208      2.00000
      5     -25.0915      2.00000
      6     -25.0658      2.00000
      7     -24.6596      2.00000
      8     -24.4808      2.00000
      9     -24.4413      2.00000
     10     -24.2230      2.00000
     11     -24.1165      2.00000
     12     -23.8751      2.00000
     13     -23.8210      2.00000
     14     -23.5367      2.00000
     15     -23.5173      2.00000
     16     -23.2240      2.00000
     17     -23.1973      2.00000
     18     -22.8952      2.00000
     19     -22.8890      2.00000
     20     -22.5768      2.00000
     21     -22.5710      2.00000
     22     -22.2576      2.00000
     23     -22.2541      2.00000
     24     -21.9383      2.00000
     25     -21.9371      2.00000
     26     -21.6222      2.00000
     27     -21.6169      2.00000
     28     -21.3040      2.00000
     29     -21.2989      2.00000
     30     -20.9894      2.00000
     31     -20.9775      2.00000
     32     -20.6808      2.00000
     33     -20.6492      2.00000
     34     -20.3518      2.00000
     35     -20.3441      2.00000
     36     -20.0674      2.00000
     37     -19.9912      2.00000
     38     -19.7669      2.00000
     39     -19.6474      2.00000
     40     -19.4386      2.00000
     41     -19.3834      2.00000
     42     -19.2523      2.00000
     43     -18.8873      2.00000
     44     -18.8435      2.00000
     45     -18.8141      2.00000
     46     -18.7534      2.00000
     47     -18.7043      2.00000
     48     -18.6504      2.00000
     49     -17.1776      2.00000
     50     -17.0698      2.00000
     51     -17.0213      2.00000
     52     -16.9828      2.00000
     53     -16.8491      2.00000
     54     -16.8253      2.00000
     55     -16.2808      2.00000
     56     -16.1736      2.00000
     57     -16.1059      2.00000
     58     -15.9423      2.00000
     59     -15.8108      2.00000
     60     -15.6047      2.00000
     61     -15.4972      2.00000
     62     -15.2352      2.00000
     63     -15.2095      2.00000
     64     -14.9311      2.00000
     65     -14.8902      2.00000
     66     -14.5991      2.00000
     67     -14.5840      2.00000
     68     -14.2772      2.00000
     69     -14.2684      2.00000
     70     -13.9591      2.00000
     71     -13.9512      2.00000
     72     -13.6380      2.00000
     73     -13.6358      2.00000
     74     -13.3202      2.00000
     75     -13.3172      2.00000
     76     -13.0023      2.00000
     77     -12.9990      2.00000
     78     -12.6875      2.00000
     79     -12.6777      2.00000
     80     -12.3772      2.00000
     81     -12.3512      2.00000
     82     -12.0506      2.00000
     83     -12.0437      2.00000
     84     -11.9790      2.00000
     85     -11.8810      2.00000
     86     -11.7912      2.00000
     87     -11.7599      2.00000
     88     -11.7327      2.00000
     89     -11.6964      2.00000
     90     -11.6237      2.00000
     91     -11.5893      2.00000
     92     -11.4688      2.00000
     93     -11.4555      2.00000
     94     -11.3567      2.00000
     95     -11.3467      2.00000
     96     -11.3436      2.00000
     97     -11.3088      2.00000
     98     -11.1397      2.00000
     99     -11.1349      2.00000
    100     -11.1235      2.00000
    101     -11.1215      2.00000
    102     -11.0887      2.00000
    103     -11.0461      2.00000
    104     -10.9822      2.00000
    105     -10.9545      2.00000
    106     -10.9223      2.00000
    107     -10.9168      2.00000
    108     -10.8512      2.00000
    109     -10.8363      2.00000
    110     -10.8324      2.00000
    111     -10.7849      2.00000
    112     -10.6472      2.00000
    113     -10.6203      2.00000
    114     -10.5571      2.00000
    115     -10.5289      2.00000
    116     -10.5121      2.00000
    117     -10.4728      2.00000
    118     -10.3980      2.00000
    119     -10.3632      2.00000
    120     -10.2977      2.00000
    121     -10.2820      2.00000
    122     -10.2661      2.00000
    123     -10.2538      2.00000
    124     -10.2389      2.00000
    125     -10.2187      2.00000
    126     -10.1750      2.00000
    127     -10.1597      2.00000
    128     -10.0990      2.00000
    129     -10.0329      2.00000
    130      -9.9976      2.00000
    131      -9.9422      2.00000
    132      -9.9102      2.00000
    133      -9.8996      2.00000
    134      -9.7727      2.00000
    135      -9.7267      2.00000
    136      -9.6538      2.00000
    137      -9.6281      2.00000
    138      -9.6047      2.00000
    139      -9.5936      2.00000
    140      -9.4430      2.00000
    141      -9.4175      2.00000
    142      -9.3164      2.00000
    143      -9.3051      2.00000
    144      -9.3013      2.00000
    145      -9.2792      2.00000
    146      -9.1277      2.00000
    147      -9.0980      2.00000
    148      -9.0043      2.00000
    149      -8.9864      2.00000
    150      -8.9800      2.00000
    151      -8.9611      2.00000
    152      -8.8075      2.00000
    153      -8.7819      2.00000
    154      -8.6768      2.00000
    155      -8.6706      2.00000
    156      -8.6684      2.00000
    157      -8.6433      2.00000
    158      -8.4891      2.00000
    159      -8.4641      2.00000
    160      -8.3580      2.00000
    161      -8.3531      2.00000
    162      -8.3503      2.00000
    163      -8.3250      2.00000
    164      -8.1710      2.00000
    165      -8.1460      2.00000
    166      -8.0392      2.00000
    167      -8.0358      2.00000
    168      -8.0329      2.00000
    169      -8.0060      2.00000
    170      -7.8528      2.00000
    171      -7.8279      2.00000
    172      -7.7201      2.00000
    173      -7.7185      2.00000
    174      -7.7145      2.00000
    175      -7.6892      2.00000
    176      -7.5348      2.00000
    177      -7.5097      2.00000
    178      -7.4037      2.00000
    179      -7.4012      2.00000
    180      -7.3987      2.00000
    181      -7.3652      2.00000
    182      -7.2167      2.00000
    183      -7.1916      2.00000
    184      -7.0896      2.00000
    185      -7.0852      2.00000
    186      -7.0811      2.00000
    187      -7.0383      2.00000
    188      -6.8989      2.00000
    189      -6.8730      2.00000
    190      -6.7710      2.00000
    191      -6.7641      2.00000
    192      -6.7591      2.00000
    193      -6.7386      2.00000
    194      -6.5840      2.00000
    195      -6.5525      2.00000
    196      -6.4901      2.00000
    197      -6.4611      2.00000
    198      -6.4324      2.00000
    199      -6.3532      2.00000
    200      -6.2638      2.00000
    201      -6.2361      2.00000
    202      -6.1535      2.00000
    203      -6.1320      2.00000
    204      -6.1279      2.00000
    205      -6.0274      2.00000
    206      -5.9470      2.00000
    207      -5.9028      2.00000
    208      -5.8467      2.00000
    209      -5.8351      2.00000
    210      -5.7739      2.00000
    211      -5.7570      2.00000
    212      -5.6524      2.00000
    213      -5.6292      2.00000
    214      -5.5709      2.00000
    215      -5.5435      2.00000
    216      -5.4412      2.00000
    217      -5.3391      2.00000
    218      -5.2816      2.00000
    219      -5.2189      2.00000
    220      -5.1574      2.00000
    221      -5.1309      2.00000
    222      -5.0975      2.00000
    223      -5.0036      2.00000
    224      -4.9629      2.00000
    225      -4.8624      2.00000
    226      -4.7431      2.00000
    227      -4.7149      2.00000
    228      -4.6408      2.00000
    229      -4.6191      2.00000
    230      -4.6052      2.00000
    231      -4.4768      2.00000
    232      -4.4233      2.00000
    233      -4.3748      2.00000
    234      -4.3412      2.00000
    235      -4.3184      2.00000
    236      -4.2845      2.00000
    237      -4.2637      2.00000
    238      -4.2341      2.00000
    239      -4.2073      2.00000
    240      -4.1863     -0.52760
    241      -4.1800      0.00000
    242      -4.1798      0.00000
    243      -4.0373      0.00000
    244      -3.7685      0.00000
    245      -3.4629      0.00000
    246      -3.3411      0.00000
    247      -3.1280      0.00000
    248      -3.0954      0.00000
    249      -3.0465      0.00000
    250      -2.9727      0.00000
    251      -2.8984      0.00000
    252      -2.8885      0.00000
    253      -2.8108      0.00000
    254      -2.7445      0.00000
    255      -2.7122      0.00000
    256      -2.6385      0.00000
    257      -2.5702      0.00000
    258      -2.5238      0.00000
    259      -2.4590      0.00000
    260      -2.4474      0.00000
    261      -2.2984      0.00000
    262      -2.2246      0.00000
    263      -2.1663      0.00000
    264      -2.1630      0.00000
    265      -2.1058      0.00000
    266      -2.0634      0.00000
    267      -2.0018      0.00000
    268      -1.9430      0.00000
    269      -1.9328      0.00000
    270      -1.8856      0.00000
    271      -1.8312      0.00000
    272      -1.8153      0.00000
    273      -1.7579      0.00000
    274      -1.7138      0.00000
    275      -1.6982      0.00000
    276      -1.5986      0.00000
    277      -1.5270      0.00000
    278      -1.4718      0.00000
    279      -1.4513      0.00000
    280      -1.3600      0.00000
    281      -1.3436      0.00000
    282      -1.2878      0.00000
    283      -1.2494      0.00000
    284      -1.1587      0.00000
    285      -1.1245      0.00000
    286      -1.0942      0.00000
    287      -1.0038      0.00000
    288      -0.9919      0.00000
    289      -0.9719      0.00000
    290      -0.8430      0.00000
    291      -0.8146      0.00000
    292      -0.7978      0.00000
    293      -0.6970      0.00000
    294      -0.6683      0.00000
    295      -0.6466      0.00000
    296      -0.5089      0.00000
    297      -0.5024      0.00000
    298      -0.4873      0.00000
    299      -0.3710      0.00000
    300      -0.3694      0.00000
    301      -0.3585      0.00000
    302      -0.2911      0.00000
    303      -0.2215      0.00000
    304      -0.1920      0.00000
    305      -0.1700      0.00000
    306      -0.1048      0.00000
    307      -0.0480      0.00000
    308      -0.0430      0.00000
    309       0.0133      0.00000
    310       0.0553      0.00000
    311       0.1262      0.00000
    312       0.1443      0.00000
    313       0.1624      0.00000
    314       0.2374      0.00000
    315       0.2698      0.00000
    316       0.2751      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4440      2.00000
      2     -25.3184      2.00000
      3     -25.2260      2.00000
      4     -25.2118      2.00000
      5     -25.0860      2.00000
      6     -25.0602      2.00000
      7     -24.6490      2.00000
      8     -24.4724      2.00000
      9     -24.4316      2.00000
     10     -24.2143      2.00000
     11     -24.1075      2.00000
     12     -23.8662      2.00000
     13     -23.8119      2.00000
     14     -23.5278      2.00000
     15     -23.5082      2.00000
     16     -23.2151      2.00000
     17     -23.1882      2.00000
     18     -22.8862      2.00000
     19     -22.8800      2.00000
     20     -22.5678      2.00000
     21     -22.5620      2.00000
     22     -22.2486      2.00000
     23     -22.2451      2.00000
     24     -21.9293      2.00000
     25     -21.9281      2.00000
     26     -21.6132      2.00000
     27     -21.6079      2.00000
     28     -21.2950      2.00000
     29     -21.2899      2.00000
     30     -20.9804      2.00000
     31     -20.9685      2.00000
     32     -20.6719      2.00000
     33     -20.6401      2.00000
     34     -20.3429      2.00000
     35     -20.3350      2.00000
     36     -20.0585      2.00000
     37     -19.9821      2.00000
     38     -19.7581      2.00000
     39     -19.6378      2.00000
     40     -19.4294      2.00000
     41     -19.3745      2.00000
     42     -19.2443      2.00000
     43     -18.8761      2.00000
     44     -18.8323      2.00000
     45     -18.8020      2.00000
     46     -18.7515      2.00000
     47     -18.7004      2.00000
     48     -18.6464      2.00000
     49     -17.1557      2.00000
     50     -17.0478      2.00000
     51     -16.9985      2.00000
     52     -16.9600      2.00000
     53     -16.8263      2.00000
     54     -16.8052      2.00000
     55     -16.2577      2.00000
     56     -16.1509      2.00000
     57     -16.0830      2.00000
     58     -15.9197      2.00000
     59     -15.7882      2.00000
     60     -15.5823      2.00000
     61     -15.4745      2.00000
     62     -15.2126      2.00000
     63     -15.1869      2.00000
     64     -14.9085      2.00000
     65     -14.8676      2.00000
     66     -14.5765      2.00000
     67     -14.5614      2.00000
     68     -14.2546      2.00000
     69     -14.2458      2.00000
     70     -13.9365      2.00000
     71     -13.9286      2.00000
     72     -13.6154      2.00000
     73     -13.6132      2.00000
     74     -13.2977      2.00000
     75     -13.2946      2.00000
     76     -12.9798      2.00000
     77     -12.9764      2.00000
     78     -12.6649      2.00000
     79     -12.6551      2.00000
     80     -12.3546      2.00000
     81     -12.3285      2.00000
     82     -12.0280      2.00000
     83     -12.0210      2.00000
     84     -11.9434      2.00000
     85     -11.8526      2.00000
     86     -11.7817      2.00000
     87     -11.7430      2.00000
     88     -11.7374      2.00000
     89     -11.6737      2.00000
     90     -11.6217      2.00000
     91     -11.5819      2.00000
     92     -11.5608      2.00000
     93     -11.4819      2.00000
     94     -11.4508      2.00000
     95     -11.4330      2.00000
     96     -11.3440      2.00000
     97     -11.3340      2.00000
     98     -11.2750      2.00000
     99     -11.2265      2.00000
    100     -11.1219      2.00000
    101     -11.1018      2.00000
    102     -11.1011      2.00000
    103     -11.0661      2.00000
    104     -11.0308      2.00000
    105     -10.9672      2.00000
    106     -10.9416      2.00000
    107     -10.9170      2.00000
    108     -10.9012      2.00000
    109     -10.8947      2.00000
    110     -10.8539      2.00000
    111     -10.8164      2.00000
    112     -10.6778      2.00000
    113     -10.6187      2.00000
    114     -10.5991      2.00000
    115     -10.5332      2.00000
    116     -10.5203      2.00000
    117     -10.4903      2.00000
    118     -10.4276      2.00000
    119     -10.4040      2.00000
    120     -10.3602      2.00000
    121     -10.3548      2.00000
    122     -10.2737      2.00000
    123     -10.2670      2.00000
    124     -10.2457      2.00000
    125     -10.2091      2.00000
    126     -10.1500      2.00000
    127     -10.1437      2.00000
    128     -10.1374      2.00000
    129     -10.0849      2.00000
    130     -10.0644      2.00000
    131     -10.0133      2.00000
    132      -9.9249      2.00000
    133      -9.9037      2.00000
    134      -9.8053      2.00000
    135      -9.7658      2.00000
    136      -9.7548      2.00000
    137      -9.7102      2.00000
    138      -9.6115      2.00000
    139      -9.5862      2.00000
    140      -9.4724      2.00000
    141      -9.4589      2.00000
    142      -9.4167      2.00000
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    250      -3.0847      0.00000
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    252      -2.9718      0.00000
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    300      -0.3656      0.00000
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    304      -0.1124      0.00000
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    308       0.0989      0.00000
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    313       0.2572      0.00000
    314       0.2717      0.00000
    315       0.4001      0.00000
    316       0.4497      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4206      2.00000
      2     -25.3054      2.00000
      3     -25.2027      2.00000
      4     -25.1945      2.00000
      5     -25.0785      2.00000
      6     -25.0510      2.00000
      7     -24.6317      2.00000
      8     -24.4586      2.00000
      9     -24.4157      2.00000
     10     -24.2000      2.00000
     11     -24.0928      2.00000
     12     -23.8518      2.00000
     13     -23.7971      2.00000
     14     -23.5133      2.00000
     15     -23.4934      2.00000
     16     -23.2005      2.00000
     17     -23.1735      2.00000
     18     -22.8715      2.00000
     19     -22.8653      2.00000
     20     -22.5532      2.00000
     21     -22.5473      2.00000
     22     -22.2340      2.00000
     23     -22.2304      2.00000
     24     -21.9146      2.00000
     25     -21.9134      2.00000
     26     -21.5985      2.00000
     27     -21.5932      2.00000
     28     -21.2804      2.00000
     29     -21.2752      2.00000
     30     -20.9657      2.00000
     31     -20.9538      2.00000
     32     -20.6573      2.00000
     33     -20.6253      2.00000
     34     -20.3283      2.00000
     35     -20.3202      2.00000
     36     -20.0440      2.00000
     37     -19.9673      2.00000
     38     -19.7437      2.00000
     39     -19.6221      2.00000
     40     -19.4146      2.00000
     41     -19.3601      2.00000
     42     -19.2312      2.00000
     43     -18.8574      2.00000
     44     -18.8136      2.00000
     45     -18.7780      2.00000
     46     -18.7530      2.00000
     47     -18.6947      2.00000
     48     -18.6400      2.00000
     49     -17.1200      2.00000
     50     -17.0118      2.00000
     51     -16.9605      2.00000
     52     -16.9224      2.00000
     53     -16.7928      2.00000
     54     -16.7676      2.00000
     55     -16.2196      2.00000
     56     -16.1138      2.00000
     57     -16.0450      2.00000
     58     -15.8821      2.00000
     59     -15.7512      2.00000
     60     -15.5451      2.00000
     61     -15.4372      2.00000
     62     -15.1753      2.00000
     63     -15.1496      2.00000
     64     -14.8712      2.00000
     65     -14.8303      2.00000
     66     -14.5393      2.00000
     67     -14.5241      2.00000
     68     -14.2173      2.00000
     69     -14.2085      2.00000
     70     -13.8992      2.00000
     71     -13.8913      2.00000
     72     -13.5782      2.00000
     73     -13.5759      2.00000
     74     -13.2604      2.00000
     75     -13.2573      2.00000
     76     -12.9425      2.00000
     77     -12.9391      2.00000
     78     -12.6276      2.00000
     79     -12.6178      2.00000
     80     -12.3174      2.00000
     81     -12.2912      2.00000
     82     -11.9907      2.00000
     83     -11.9837      2.00000
     84     -11.9170      2.00000
     85     -11.8884      2.00000
     86     -11.8037      2.00000
     87     -11.7706      2.00000
     88     -11.7594      2.00000
     89     -11.7148      2.00000
     90     -11.7001      2.00000
     91     -11.6364      2.00000
     92     -11.6058      2.00000
     93     -11.5650      2.00000
     94     -11.5053      2.00000
     95     -11.4374      2.00000
     96     -11.3958      2.00000
     97     -11.3777      2.00000
     98     -11.3442      2.00000
     99     -11.2966      2.00000
    100     -11.2261      2.00000
    101     -11.1634      2.00000
    102     -11.0885      2.00000
    103     -11.0639      2.00000
    104     -11.0559      2.00000
    105     -11.0290      2.00000
    106     -11.0060      2.00000
    107     -10.9924      2.00000
    108     -10.9888      2.00000
    109     -10.8577      2.00000
    110     -10.8569      2.00000
    111     -10.8152      2.00000
    112     -10.7721      2.00000
    113     -10.7430      2.00000
    114     -10.6099      2.00000
    115     -10.5360      2.00000
    116     -10.5204      2.00000
    117     -10.5110      2.00000
    118     -10.4963      2.00000
    119     -10.4695      2.00000
    120     -10.4516      2.00000
    121     -10.4405      2.00000
    122     -10.2700      2.00000
    123     -10.2361      2.00000
    124     -10.2295      2.00000
    125     -10.2170      2.00000
    126     -10.2115      2.00000
    127     -10.1670      2.00000
    128     -10.1479      2.00000
    129     -10.1292      2.00000
    130     -10.1200      2.00000
    131     -10.1056      2.00000
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    134      -9.8922      2.00000
    135      -9.8580      2.00000
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    138      -9.6231      2.00000
    139      -9.5947      2.00000
    140      -9.5560      2.00000
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    144      -9.3039      2.00000
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    206      -6.0782      2.00000
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    210      -5.8478      2.00000
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    215      -5.6655      2.00000
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    218      -5.4434      2.00000
    219      -5.3978      2.00000
    220      -5.3760      2.00000
    221      -5.2094      2.00000
    222      -5.1839      2.00000
    223      -5.0618      2.00000
    224      -5.0099      2.00000
    225      -4.9337      2.00000
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    240      -4.2455      2.11395
    241      -4.1965     -0.16720
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    244      -3.8004      0.00000
    245      -3.6950      0.00000
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    248      -3.3585      0.00000
    249      -3.3057      0.00000
    250      -3.2235      0.00000
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    252      -3.0453      0.00000
    253      -2.8159      0.00000
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    256      -2.6033      0.00000
    257      -2.4836      0.00000
    258      -2.4405      0.00000
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    260      -2.3088      0.00000
    261      -2.2996      0.00000
    262      -2.0967      0.00000
    263      -2.0750      0.00000
    264      -2.0342      0.00000
    265      -1.9880      0.00000
    266      -1.9457      0.00000
    267      -1.9288      0.00000
    268      -1.7680      0.00000
    269      -1.7252      0.00000
    270      -1.6470      0.00000
    271      -1.6349      0.00000
    272      -1.5265      0.00000
    273      -1.4359      0.00000
    274      -1.4192      0.00000
    275      -1.3941      0.00000
    276      -1.3304      0.00000
    277      -1.3205      0.00000
    278      -1.2372      0.00000
    279      -1.2250      0.00000
    280      -1.1010      0.00000
    281      -1.0854      0.00000
    282      -1.0085      0.00000
    283      -1.0002      0.00000
    284      -0.9948      0.00000
    285      -0.7856      0.00000
    286      -0.7707      0.00000
    287      -0.7610      0.00000
    288      -0.6870      0.00000
    289      -0.6853      0.00000
    290      -0.6741      0.00000
    291      -0.5378      0.00000
    292      -0.4613      0.00000
    293      -0.4502      0.00000
    294      -0.4395      0.00000
    295      -0.3941      0.00000
    296      -0.3681      0.00000
    297      -0.3646      0.00000
    298      -0.3212      0.00000
    299      -0.1455      0.00000
    300      -0.1381      0.00000
    301      -0.1309      0.00000
    302      -0.0818      0.00000
    303      -0.0499      0.00000
    304      -0.0454      0.00000
    305       0.0486      0.00000
    306       0.1763      0.00000
    307       0.1852      0.00000
    308       0.2133      0.00000
    309       0.2642      0.00000
    310       0.2695      0.00000
    311       0.2743      0.00000
    312       0.3014      0.00000
    313       0.3739      0.00000
    314       0.4701      0.00000
    315       0.4960      0.00000
    316       0.5059      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4580      2.00000
      2     -25.3269      2.00000
      3     -25.2406      2.00000
      4     -25.2211      2.00000
      5     -25.0915      2.00000
      6     -25.0658      2.00000
      7     -24.6596      2.00000
      8     -24.4808      2.00000
      9     -24.4413      2.00000
     10     -24.2230      2.00000
     11     -24.1165      2.00000
     12     -23.8751      2.00000
     13     -23.8210      2.00000
     14     -23.5367      2.00000
     15     -23.5173      2.00000
     16     -23.2240      2.00000
     17     -23.1973      2.00000
     18     -22.8952      2.00000
     19     -22.8890      2.00000
     20     -22.5768      2.00000
     21     -22.5710      2.00000
     22     -22.2576      2.00000
     23     -22.2541      2.00000
     24     -21.9383      2.00000
     25     -21.9371      2.00000
     26     -21.6222      2.00000
     27     -21.6169      2.00000
     28     -21.3040      2.00000
     29     -21.2989      2.00000
     30     -20.9894      2.00000
     31     -20.9775      2.00000
     32     -20.6808      2.00000
     33     -20.6492      2.00000
     34     -20.3518      2.00000
     35     -20.3441      2.00000
     36     -20.0674      2.00000
     37     -19.9912      2.00000
     38     -19.7669      2.00000
     39     -19.6474      2.00000
     40     -19.4386      2.00000
     41     -19.3834      2.00000
     42     -19.2523      2.00000
     43     -18.8872      2.00000
     44     -18.8437      2.00000
     45     -18.8139      2.00000
     46     -18.7535      2.00000
     47     -18.7042      2.00000
     48     -18.6504      2.00000
     49     -17.1776      2.00000
     50     -17.0698      2.00000
     51     -17.0214      2.00000
     52     -16.9828      2.00000
     53     -16.8491      2.00000
     54     -16.8253      2.00000
     55     -16.2808      2.00000
     56     -16.1736      2.00000
     57     -16.1059      2.00000
     58     -15.9423      2.00000
     59     -15.8108      2.00000
     60     -15.6047      2.00000
     61     -15.4972      2.00000
     62     -15.2352      2.00000
     63     -15.2095      2.00000
     64     -14.9311      2.00000
     65     -14.8902      2.00000
     66     -14.5991      2.00000
     67     -14.5840      2.00000
     68     -14.2772      2.00000
     69     -14.2684      2.00000
     70     -13.9591      2.00000
     71     -13.9512      2.00000
     72     -13.6380      2.00000
     73     -13.6358      2.00000
     74     -13.3202      2.00000
     75     -13.3172      2.00000
     76     -13.0023      2.00000
     77     -12.9990      2.00000
     78     -12.6875      2.00000
     79     -12.6777      2.00000
     80     -12.3772      2.00000
     81     -12.3512      2.00000
     82     -12.0506      2.00000
     83     -12.0437      2.00000
     84     -11.9775      2.00000
     85     -11.8785      2.00000
     86     -11.7963      2.00000
     87     -11.7599      2.00000
     88     -11.7456      2.00000
     89     -11.6964      2.00000
     90     -11.6035      2.00000
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     92     -11.4692      2.00000
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     97     -11.2828      2.00000
     98     -11.1569      2.00000
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    250      -2.9295      0.00000
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    313       0.1450      0.00000
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    315       0.2751      0.00000
    316       0.2832      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4440      2.00000
      2     -25.3184      2.00000
      3     -25.2258      2.00000
      4     -25.2120      2.00000
      5     -25.0860      2.00000
      6     -25.0602      2.00000
      7     -24.6490      2.00000
      8     -24.4724      2.00000
      9     -24.4316      2.00000
     10     -24.2143      2.00000
     11     -24.1075      2.00000
     12     -23.8662      2.00000
     13     -23.8119      2.00000
     14     -23.5278      2.00000
     15     -23.5082      2.00000
     16     -23.2151      2.00000
     17     -23.1882      2.00000
     18     -22.8862      2.00000
     19     -22.8800      2.00000
     20     -22.5678      2.00000
     21     -22.5620      2.00000
     22     -22.2486      2.00000
     23     -22.2451      2.00000
     24     -21.9293      2.00000
     25     -21.9281      2.00000
     26     -21.6132      2.00000
     27     -21.6079      2.00000
     28     -21.2950      2.00000
     29     -21.2899      2.00000
     30     -20.9804      2.00000
     31     -20.9685      2.00000
     32     -20.6719      2.00000
     33     -20.6401      2.00000
     34     -20.3429      2.00000
     35     -20.3350      2.00000
     36     -20.0585      2.00000
     37     -19.9821      2.00000
     38     -19.7581      2.00000
     39     -19.6378      2.00000
     40     -19.4294      2.00000
     41     -19.3745      2.00000
     42     -19.2443      2.00000
     43     -18.8761      2.00000
     44     -18.8324      2.00000
     45     -18.8019      2.00000
     46     -18.7516      2.00000
     47     -18.7003      2.00000
     48     -18.6464      2.00000
     49     -17.1557      2.00000
     50     -17.0478      2.00000
     51     -16.9985      2.00000
     52     -16.9600      2.00000
     53     -16.8263      2.00000
     54     -16.8052      2.00000
     55     -16.2577      2.00000
     56     -16.1509      2.00000
     57     -16.0830      2.00000
     58     -15.9197      2.00000
     59     -15.7882      2.00000
     60     -15.5823      2.00000
     61     -15.4745      2.00000
     62     -15.2126      2.00000
     63     -15.1869      2.00000
     64     -14.9085      2.00000
     65     -14.8676      2.00000
     66     -14.5765      2.00000
     67     -14.5614      2.00000
     68     -14.2546      2.00000
     69     -14.2458      2.00000
     70     -13.9365      2.00000
     71     -13.9286      2.00000
     72     -13.6154      2.00000
     73     -13.6132      2.00000
     74     -13.2977      2.00000
     75     -13.2946      2.00000
     76     -12.9798      2.00000
     77     -12.9764      2.00000
     78     -12.6649      2.00000
     79     -12.6551      2.00000
     80     -12.3546      2.00000
     81     -12.3285      2.00000
     82     -12.0280      2.00000
     83     -12.0210      2.00000
     84     -11.9426      2.00000
     85     -11.8539      2.00000
     86     -11.7791      2.00000
     87     -11.7422      2.00000
     88     -11.7373      2.00000
     89     -11.6737      2.00000
     90     -11.6199      2.00000
     91     -11.5920      2.00000
     92     -11.5623      2.00000
     93     -11.4906      2.00000
     94     -11.4355      2.00000
     95     -11.4330      2.00000
     96     -11.3340      2.00000
     97     -11.3271      2.00000
     98     -11.3008      2.00000
     99     -11.2081      2.00000
    100     -11.1352      2.00000
    101     -11.1011      2.00000
    102     -11.0966      2.00000
    103     -11.0661      2.00000
    104     -11.0339      2.00000
    105     -10.9669      2.00000
    106     -10.9423      2.00000
    107     -10.9160      2.00000
    108     -10.9000      2.00000
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    110     -10.8535      2.00000
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    112     -10.6776      2.00000
    113     -10.6177      2.00000
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    125     -10.2091      2.00000
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    130     -10.0642      2.00000
    131     -10.0132      2.00000
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    206      -5.9982      2.00000
    207      -5.9403      2.00000
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    211      -5.7516      2.00000
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    214      -5.6189      2.00000
    215      -5.6034      2.00000
    216      -5.5538      2.00000
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    218      -5.3303      2.00000
    219      -5.3056      2.00000
    220      -5.2639      2.00000
    221      -5.1398      2.00000
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    224      -4.9801      2.00000
    225      -4.8632      2.00000
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    240      -4.2009      1.16969
    241      -4.1958      0.00677
    242      -4.0862      0.00000
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    245      -3.4740      0.00000
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    250      -3.0897      0.00000
    251      -3.0215      0.00000
    252      -2.9704      0.00000
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    254      -2.8818      0.00000
    255      -2.6744      0.00000
    256      -2.5671      0.00000
    257      -2.5357      0.00000
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    259      -2.3408      0.00000
    260      -2.3171      0.00000
    261      -2.2888      0.00000
    262      -2.2654      0.00000
    263      -2.1167      0.00000
    264      -2.0731      0.00000
    265      -2.0459      0.00000
    266      -2.0304      0.00000
    267      -1.9820      0.00000
    268      -1.9519      0.00000
    269      -1.8762      0.00000
    270      -1.8013      0.00000
    271      -1.7464      0.00000
    272      -1.7226      0.00000
    273      -1.6560      0.00000
    274      -1.6394      0.00000
    275      -1.6328      0.00000
    276      -1.5152      0.00000
    277      -1.4338      0.00000
    278      -1.3941      0.00000
    279      -1.3784      0.00000
    280      -1.3416      0.00000
    281      -1.3290      0.00000
    282      -1.3196      0.00000
    283      -1.1761      0.00000
    284      -1.1283      0.00000
    285      -1.0796      0.00000
    286      -1.0703      0.00000
    287      -1.0208      0.00000
    288      -1.0027      0.00000
    289      -0.8675      0.00000
    290      -0.7679      0.00000
    291      -0.7576      0.00000
    292      -0.7481      0.00000
    293      -0.6998      0.00000
    294      -0.6872      0.00000
    295      -0.5890      0.00000
    296      -0.4646      0.00000
    297      -0.4375      0.00000
    298      -0.4283      0.00000
    299      -0.3797      0.00000
    300      -0.3716      0.00000
    301      -0.2748      0.00000
    302      -0.1630      0.00000
    303      -0.1199      0.00000
    304      -0.1105      0.00000
    305      -0.0676      0.00000
    306      -0.0569      0.00000
    307      -0.0535      0.00000
    308      -0.0352      0.00000
    309       0.0819      0.00000
    310       0.1719      0.00000
    311       0.1985      0.00000
    312       0.2074      0.00000
    313       0.2549      0.00000
    314       0.2648      0.00000
    315       0.2791      0.00000
    316       0.3869      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.4206      2.00000
      2     -25.3054      2.00000
      3     -25.2027      2.00000
      4     -25.1945      2.00000
      5     -25.0785      2.00000
      6     -25.0510      2.00000
      7     -24.6317      2.00000
      8     -24.4586      2.00000
      9     -24.4157      2.00000
     10     -24.2000      2.00000
     11     -24.0928      2.00000
     12     -23.8518      2.00000
     13     -23.7971      2.00000
     14     -23.5133      2.00000
     15     -23.4934      2.00000
     16     -23.2005      2.00000
     17     -23.1735      2.00000
     18     -22.8715      2.00000
     19     -22.8653      2.00000
     20     -22.5532      2.00000
     21     -22.5473      2.00000
     22     -22.2340      2.00000
     23     -22.2304      2.00000
     24     -21.9146      2.00000
     25     -21.9134      2.00000
     26     -21.5985      2.00000
     27     -21.5932      2.00000
     28     -21.2804      2.00000
     29     -21.2752      2.00000
     30     -20.9657      2.00000
     31     -20.9538      2.00000
     32     -20.6573      2.00000
     33     -20.6253      2.00000
     34     -20.3283      2.00000
     35     -20.3202      2.00000
     36     -20.0440      2.00000
     37     -19.9673      2.00000
     38     -19.7437      2.00000
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    305      -0.1850      0.00000
    306      -0.1754      0.00000
    307      -0.1249      0.00000
    308      -0.0480      0.00000
    309      -0.0430      0.00000
    310      -0.0269      0.00000
    311       0.1183      0.00000
    312       0.1355      0.00000
    313       0.1418      0.00000
    314       0.2407      0.00000
    315       0.2699      0.00000
    316       0.2751      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4440      2.00000
      2     -25.3184      2.00000
      3     -25.2256      2.00000
      4     -25.2122      2.00000
      5     -25.0859      2.00000
      6     -25.0602      2.00000
      7     -24.6490      2.00000
      8     -24.4724      2.00000
      9     -24.4316      2.00000
     10     -24.2143      2.00000
     11     -24.1075      2.00000
     12     -23.8662      2.00000
     13     -23.8119      2.00000
     14     -23.5278      2.00000
     15     -23.5082      2.00000
     16     -23.2151      2.00000
     17     -23.1882      2.00000
     18     -22.8862      2.00000
     19     -22.8800      2.00000
     20     -22.5678      2.00000
     21     -22.5620      2.00000
     22     -22.2486      2.00000
     23     -22.2451      2.00000
     24     -21.9293      2.00000
     25     -21.9281      2.00000
     26     -21.6132      2.00000
     27     -21.6079      2.00000
     28     -21.2950      2.00000
     29     -21.2899      2.00000
     30     -20.9804      2.00000
     31     -20.9685      2.00000
     32     -20.6719      2.00000
     33     -20.6401      2.00000
     34     -20.3429      2.00000
     35     -20.3350      2.00000
     36     -20.0585      2.00000
     37     -19.9821      2.00000
     38     -19.7581      2.00000
     39     -19.6378      2.00000
     40     -19.4294      2.00000
     41     -19.3745      2.00000
     42     -19.2443      2.00000
     43     -18.8760      2.00000
     44     -18.8325      2.00000
     45     -18.8017      2.00000
     46     -18.7516      2.00000
     47     -18.7003      2.00000
     48     -18.6464      2.00000
     49     -17.1557      2.00000
     50     -17.0478      2.00000
     51     -16.9985      2.00000
     52     -16.9600      2.00000
     53     -16.8263      2.00000
     54     -16.8052      2.00000
     55     -16.2577      2.00000
     56     -16.1509      2.00000
     57     -16.0830      2.00000
     58     -15.9197      2.00000
     59     -15.7882      2.00000
     60     -15.5823      2.00000
     61     -15.4745      2.00000
     62     -15.2126      2.00000
     63     -15.1869      2.00000
     64     -14.9085      2.00000
     65     -14.8676      2.00000
     66     -14.5765      2.00000
     67     -14.5614      2.00000
     68     -14.2546      2.00000
     69     -14.2458      2.00000
     70     -13.9365      2.00000
     71     -13.9286      2.00000
     72     -13.6154      2.00000
     73     -13.6132      2.00000
     74     -13.2977      2.00000
     75     -13.2946      2.00000
     76     -12.9797      2.00000
     77     -12.9764      2.00000
     78     -12.6649      2.00000
     79     -12.6551      2.00000
     80     -12.3546      2.00000
     81     -12.3285      2.00000
     82     -12.0280      2.00000
     83     -12.0211      2.00000
     84     -11.9412      2.00000
     85     -11.8561      2.00000
     86     -11.7744      2.00000
     87     -11.7409      2.00000
     88     -11.7373      2.00000
     89     -11.6737      2.00000
     90     -11.6165      2.00000
     91     -11.6058      2.00000
     92     -11.5694      2.00000
     93     -11.4971      2.00000
     94     -11.4330      2.00000
     95     -11.4052      2.00000
     96     -11.3481      2.00000
     97     -11.3340      2.00000
     98     -11.2839      2.00000
     99     -11.2103      2.00000
    100     -11.1337      2.00000
    101     -11.1025      2.00000
    102     -11.1011      2.00000
    103     -11.0661      2.00000
    104     -11.0374      2.00000
    105     -10.9663      2.00000
    106     -10.9437      2.00000
    107     -10.9143      2.00000
    108     -10.8983      2.00000
    109     -10.8947      2.00000
    110     -10.8526      2.00000
    111     -10.8168      2.00000
    112     -10.6772      2.00000
    113     -10.6147      2.00000
    114     -10.6067      2.00000
    115     -10.5332      2.00000
    116     -10.5199      2.00000
    117     -10.4903      2.00000
    118     -10.4260      2.00000
    119     -10.4057      2.00000
    120     -10.3624      2.00000
    121     -10.3484      2.00000
    122     -10.2737      2.00000
    123     -10.2686      2.00000
    124     -10.2457      2.00000
    125     -10.2090      2.00000
    126     -10.1500      2.00000
    127     -10.1437      2.00000
    128     -10.1373      2.00000
    129     -10.0864      2.00000
    130     -10.0638      2.00000
    131     -10.0129      2.00000
    132      -9.9249      2.00000
    133      -9.9038      2.00000
    134      -9.8052      2.00000
    135      -9.7707      2.00000
    136      -9.7501      2.00000
    137      -9.7102      2.00000
    138      -9.6114      2.00000
    139      -9.5864      2.00000
    140      -9.4708      2.00000
    141      -9.4621      2.00000
    142      -9.4158      2.00000
    143      -9.4079      2.00000
    144      -9.2840      2.00000
    145      -9.2766      2.00000
    146      -9.1581      2.00000
    147      -9.1402      2.00000
    148      -9.1040      2.00000
    149      -9.0854      2.00000
    150      -8.9644      2.00000
    151      -8.9594      2.00000
    152      -8.8342      2.00000
    153      -8.8278      2.00000
    154      -8.7797      2.00000
    155      -8.7734      2.00000
    156      -8.6458      2.00000
    157      -8.6422      2.00000
    158      -8.5150      2.00000
    159      -8.5106      2.00000
    160      -8.4600      2.00000
    161      -8.4569      2.00000
    162      -8.3280      2.00000
    163      -8.3235      2.00000
    164      -8.1968      2.00000
    165      -8.1926      2.00000
    166      -8.1417      2.00000
    167      -8.1390      2.00000
    168      -8.0127      2.00000
    169      -8.0025      2.00000
    170      -7.8785      2.00000
    171      -7.8747      2.00000
    172      -7.8230      2.00000
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    175      -7.6877      2.00000
    176      -7.5612      2.00000
    177      -7.5557      2.00000
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    179      -7.5020      2.00000
    180      -7.3844      2.00000
    181      -7.3584      2.00000
    182      -7.2424      2.00000
    183      -7.2383      2.00000
    184      -7.1881      2.00000
    185      -7.1840      2.00000
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    187      -7.0295      2.00000
    188      -6.9282      2.00000
    189      -6.9166      2.00000
    190      -6.8722      2.00000
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    192      -6.7423      2.00000
    193      -6.7367      2.00000
    194      -6.6159      2.00000
    195      -6.5929      2.00000
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    197      -6.5380      2.00000
    198      -6.4782      2.00000
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    200      -6.2886      2.00000
    201      -6.2824      2.00000
    202      -6.2370      2.00000
    203      -6.2270      2.00000
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    205      -6.0142      2.00000
    206      -5.9984      2.00000
    207      -5.9442      2.00000
    208      -5.9254      2.00000
    209      -5.8811      2.00000
    210      -5.8253      2.00000
    211      -5.7514      2.00000
    212      -5.6850      2.00000
    213      -5.6438      2.00000
    214      -5.6185      2.00000
    215      -5.6032      2.00000
    216      -5.5539      2.00000
    217      -5.3668      2.00000
    218      -5.3247      2.00000
    219      -5.3114      2.00000
    220      -5.2634      2.00000
    221      -5.1372      2.00000
    222      -5.0981      2.00000
    223      -5.0510      2.00000
    224      -4.9745      2.00000
    225      -4.8620      2.00000
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    227      -4.7665      2.00000
    228      -4.7532      2.00000
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    232      -4.3694      2.00000
    233      -4.3483      2.00000
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    236      -4.2981      2.00000
    237      -4.2499      2.00000
    238      -4.2317      2.00000
    239      -4.2097      2.00000
    240      -4.2045      2.04900
    241      -4.1825     -0.11926
    242      -4.1047      0.00000
    243      -3.9093      0.00000
    244      -3.6858      0.00000
    245      -3.4800      0.00000
    246      -3.4016      0.00000
    247      -3.3520      0.00000
    248      -3.3012      0.00000
    249      -3.1685      0.00000
    250      -3.0970      0.00000
    251      -3.0108      0.00000
    252      -2.9727      0.00000
    253      -2.9464      0.00000
    254      -2.9161      0.00000
    255      -2.6450      0.00000
    256      -2.5684      0.00000
    257      -2.4749      0.00000
    258      -2.3856      0.00000
    259      -2.3466      0.00000
    260      -2.3273      0.00000
    261      -2.2826      0.00000
    262      -2.2161      0.00000
    263      -2.1524      0.00000
    264      -2.0711      0.00000
    265      -2.0609      0.00000
    266      -2.0202      0.00000
    267      -1.9929      0.00000
    268      -1.9745      0.00000
    269      -1.9351      0.00000
    270      -1.8153      0.00000
    271      -1.7595      0.00000
    272      -1.7318      0.00000
    273      -1.7138      0.00000
    274      -1.6631      0.00000
    275      -1.6304      0.00000
    276      -1.4708      0.00000
    277      -1.4128      0.00000
    278      -1.3818      0.00000
    279      -1.3750      0.00000
    280      -1.3365      0.00000
    281      -1.3321      0.00000
    282      -1.2728      0.00000
    283      -1.1817      0.00000
    284      -1.0737      0.00000
    285      -1.0607      0.00000
    286      -1.0291      0.00000
    287      -1.0097      0.00000
    288      -0.9468      0.00000
    289      -0.8196      0.00000
    290      -0.7561      0.00000
    291      -0.7482      0.00000
    292      -0.7433      0.00000
    293      -0.7084      0.00000
    294      -0.6942      0.00000
    295      -0.5591      0.00000
    296      -0.5349      0.00000
    297      -0.4281      0.00000
    298      -0.4243      0.00000
    299      -0.3884      0.00000
    300      -0.3833      0.00000
    301      -0.3722      0.00000
    302      -0.2124      0.00000
    303      -0.1769      0.00000
    304      -0.1102      0.00000
    305      -0.1061      0.00000
    306      -0.0763      0.00000
    307      -0.0656      0.00000
    308      -0.0604      0.00000
    309       0.0350      0.00000
    310       0.1483      0.00000
    311       0.2084      0.00000
    312       0.2121      0.00000
    313       0.2481      0.00000
    314       0.2551      0.00000
    315       0.2664      0.00000
    316       0.3441      0.00000

 k-point     9 :       0.4000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.4206      2.00000
      2     -25.3054      2.00000
      3     -25.2027      2.00000
      4     -25.1945      2.00000
      5     -25.0785      2.00000
      6     -25.0510      2.00000
      7     -24.6317      2.00000
      8     -24.4586      2.00000
      9     -24.4157      2.00000
     10     -24.2000      2.00000
     11     -24.0928      2.00000
     12     -23.8518      2.00000
     13     -23.7971      2.00000
     14     -23.5133      2.00000
     15     -23.4934      2.00000
     16     -23.2005      2.00000
     17     -23.1735      2.00000
     18     -22.8715      2.00000
     19     -22.8653      2.00000
     20     -22.5532      2.00000
     21     -22.5473      2.00000
     22     -22.2340      2.00000
     23     -22.2304      2.00000
     24     -21.9146      2.00000
     25     -21.9134      2.00000
     26     -21.5985      2.00000
     27     -21.5932      2.00000
     28     -21.2804      2.00000
     29     -21.2752      2.00000
     30     -20.9657      2.00000
     31     -20.9538      2.00000
     32     -20.6573      2.00000
     33     -20.6253      2.00000
     34     -20.3283      2.00000
     35     -20.3202      2.00000
     36     -20.0440      2.00000
     37     -19.9673      2.00000
     38     -19.7437      2.00000
     39     -19.6221      2.00000
     40     -19.4146      2.00000
     41     -19.3601      2.00000
     42     -19.2312      2.00000
     43     -18.8574      2.00000
     44     -18.8136      2.00000
     45     -18.7780      2.00000
     46     -18.7530      2.00000
     47     -18.6947      2.00000
     48     -18.6400      2.00000
     49     -17.1200      2.00000
     50     -17.0118      2.00000
     51     -16.9605      2.00000
     52     -16.9224      2.00000
     53     -16.7928      2.00000
     54     -16.7677      2.00000
     55     -16.2196      2.00000
     56     -16.1138      2.00000
     57     -16.0450      2.00000
     58     -15.8821      2.00000
     59     -15.7512      2.00000
     60     -15.5451      2.00000
     61     -15.4372      2.00000
     62     -15.1753      2.00000
     63     -15.1496      2.00000
     64     -14.8712      2.00000
     65     -14.8303      2.00000
     66     -14.5393      2.00000
     67     -14.5241      2.00000
     68     -14.2173      2.00000
     69     -14.2086      2.00000
     70     -13.8992      2.00000
     71     -13.8913      2.00000
     72     -13.5781      2.00000
     73     -13.5759      2.00000
     74     -13.2604      2.00000
     75     -13.2573      2.00000
     76     -12.9425      2.00000
     77     -12.9391      2.00000
     78     -12.6276      2.00000
     79     -12.6178      2.00000
     80     -12.3174      2.00000
     81     -12.2912      2.00000
     82     -11.9907      2.00000
     83     -11.9838      2.00000
     84     -11.9184      2.00000
     85     -11.8907      2.00000
     86     -11.8207      2.00000
     87     -11.7703      2.00000
     88     -11.7625      2.00000
     89     -11.7001      2.00000
     90     -11.6577      2.00000
     91     -11.6364      2.00000
     92     -11.6115      2.00000
     93     -11.5643      2.00000
     94     -11.5093      2.00000
     95     -11.4836      2.00000
     96     -11.3958      2.00000
     97     -11.3785      2.00000
     98     -11.3347      2.00000
     99     -11.2966      2.00000
    100     -11.2065      2.00000
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    105     -11.0290      2.00000
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    107     -10.9889      2.00000
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    110     -10.8471      2.00000
    111     -10.8227      2.00000
    112     -10.7746      2.00000
    113     -10.7432      2.00000
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    115     -10.5443      2.00000
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    220      -5.3817      2.00000
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    222      -5.1844      2.00000
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    224      -4.9872      2.00000
    225      -4.9385      2.00000
    226      -4.9015      2.00000
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    228      -4.8230      2.00000
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    230      -4.7263      2.00000
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    238      -4.2770      2.00000
    239      -4.2677      2.00000
    240      -4.2355      2.02101
    241      -4.2103      1.77554
    242      -4.0797      0.00000
    243      -3.9683      0.00000
    244      -3.8502      0.00000
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    246      -3.5383      0.00000
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    250      -3.2358      0.00000
    251      -3.1271      0.00000
    252      -3.0164      0.00000
    253      -2.8688      0.00000
    254      -2.7956      0.00000
    255      -2.6148      0.00000
    256      -2.5914      0.00000
    257      -2.5131      0.00000
    258      -2.4369      0.00000
    259      -2.3449      0.00000
    260      -2.2981      0.00000
    261      -2.2549      0.00000
    262      -2.1922      0.00000
    263      -2.1272      0.00000
    264      -2.0987      0.00000
    265      -1.9564      0.00000
    266      -1.9110      0.00000
    267      -1.8032      0.00000
    268      -1.7958      0.00000
    269      -1.7841      0.00000
    270      -1.6026      0.00000
    271      -1.5939      0.00000
    272      -1.5689      0.00000
    273      -1.4813      0.00000
    274      -1.4554      0.00000
    275      -1.3960      0.00000
    276      -1.2806      0.00000
    277      -1.2600      0.00000
    278      -1.2263      0.00000
    279      -1.1550      0.00000
    280      -1.1424      0.00000
    281      -1.1385      0.00000
    282      -1.0264      0.00000
    283      -0.9533      0.00000
    284      -0.9432      0.00000
    285      -0.8929      0.00000
    286      -0.8371      0.00000
    287      -0.8247      0.00000
    288      -0.7712      0.00000
    289      -0.6353      0.00000
    290      -0.6219      0.00000
    291      -0.5416      0.00000
    292      -0.5175      0.00000
    293      -0.5056      0.00000
    294      -0.4344      0.00000
    295      -0.3824      0.00000
    296      -0.3147      0.00000
    297      -0.3030      0.00000
    298      -0.2018      0.00000
    299      -0.1882      0.00000
    300      -0.1831      0.00000
    301      -0.1255      0.00000
    302       0.0018      0.00000
    303       0.0088      0.00000
    304       0.0151      0.00000
    305       0.1101      0.00000
    306       0.1189      0.00000
    307       0.1319      0.00000
    308       0.1998      0.00000
    309       0.2285      0.00000
    310       0.3221      0.00000
    311       0.3328      0.00000
    312       0.3776      0.00000
    313       0.4369      0.00000
    314       0.4499      0.00000
    315       0.4801      0.00000
    316       0.5190      0.00000


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


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 10.498  13.968   0.001  -0.002  -0.000  -0.006   0.012   0.000
 13.968  18.582   0.002  -0.003  -0.000  -0.008   0.016   0.000
  0.001   0.002  -4.576   0.009  -0.000   8.949  -0.014   0.000
 -0.002  -0.003   0.009  -4.605   0.000  -0.014   8.994  -0.000
 -0.000  -0.000  -0.000   0.000  -4.574   0.000  -0.000   8.946
 -0.006  -0.008   8.949  -0.014   0.000 -19.651   0.021  -0.000
  0.012   0.016  -0.014   8.994  -0.000   0.021 -19.719   0.000
  0.000   0.000   0.000  -0.000   8.946  -0.000   0.000 -19.647
 total augmentation occupancy for first ion, spin component:            1
  8.622  -3.877   0.355  -1.134   0.000   0.064  -0.212   0.000
 -3.877   1.865  -0.226   0.698   0.000  -0.039   0.128   0.000
  0.355  -0.226   1.311  -0.307   0.000   0.087  -0.047   0.000
 -1.134   0.698  -0.307   2.224   0.000  -0.047   0.233   0.000
  0.000   0.000   0.000   0.000   1.212   0.000   0.000   0.073
  0.064  -0.039   0.087  -0.047   0.000   0.007  -0.007   0.000
 -0.212   0.128  -0.047   0.233   0.000  -0.007   0.028   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      2.3264: real time      2.3468
    FORLOC:  cpu time      0.3045: real time      0.3064
    FORNL :  cpu time     78.0964: real time     78.6347
    STRESS:  cpu time     61.7306: real time     62.2740
    FORCOR:  cpu time      0.6544: real time      0.6588
    FORHAR:  cpu time      0.4160: real time      0.4195
    MIXING:  cpu time      0.0300: real time      0.0302
    OFIELD:  cpu time      0.0003: real time      0.0010

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

         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)   -9.29444

 E6    (eV) :    -6.9477
 E8    (eV) :    -2.3468
 % E8        : 25.25
    FORVDW:  cpu time      2.0837: real time      2.0972

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   228.71441   228.71441   228.71441
  Ewald  683461.67971684292.84519************     0.00000 -3939.30182     0.00000
  Hartree691737.21264691633.08035************     0.00000 -1133.88957    -0.00000
  E(xc)   -1878.24413 -1871.57421 -1813.66163     0.00000   -18.96645    -0.00000
  Local  ************************************    -0.00000  4620.70672    -0.00000
  n-local  -664.94956  -685.92826  -903.08822    -0.05399    70.70181    -0.00622
  augment    27.25728    27.18538    25.66128    -0.00000     0.49994    -0.00000
  Kinetic  8396.02159  8276.84877  7064.32122     0.26655   395.92586     0.01514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.94542   -11.48394    -9.87544     0.00000    -0.31712    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.43898     1.09108    15.03757     0.00000    -4.64065     0.00000
  in kB      -0.51404     0.38977     5.37185     0.00000    -1.65777     0.00000
  external pressure =        1.75 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     4485.02
      direct lattice vectors                 reciprocal lattice vectors
     4.018630062  0.000000000  0.000000000     0.248841019  0.000000000 -0.000000000
     0.000000000 14.888182888  0.000000000    -0.000000000  0.067167364  0.019986779
     0.000000000-22.306365447 74.962543028     0.000000000  0.000000000  0.013339996

  length of vectors
     4.018630062 14.888182888 78.210976191     0.248841019  0.070078000  0.013339996


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.157E-14 -.419E+01 -.157E+04   -.756E-14 0.216E+01 0.157E+04   0.000E+00 0.170E+01 -.380E+01   0.640E-15 0.455E-04 -.514E-02
   0.220E-15 0.490E+02 0.923E+03   -.284E-14 -.507E+02 -.917E+03   0.000E+00 0.181E+01 -.591E+01   -.876E-14 -.347E-03 -.103E-01
   0.315E-13 0.412E+02 0.646E+03   -.839E-14 -.428E+02 -.640E+03   0.000E+00 0.177E+01 -.588E+01   -.183E-14 -.486E-04 -.108E-01
   0.161E-17 0.373E+02 0.779E+03   -.272E-14 -.389E+02 -.773E+03   0.000E+00 0.177E+01 -.588E+01   -.130E-13 0.179E-03 -.105E-01
   0.433E-13 0.369E+02 0.509E+03   -.808E-14 -.385E+02 -.503E+03   0.000E+00 0.176E+01 -.583E+01   -.454E-14 0.910E-04 -.111E-01
   0.353E-13 0.569E+02 -.144E+04   -.635E-14 -.581E+02 0.144E+04   0.000E+00 0.124E+01 -.419E+01   -.202E-14 -.129E-02 -.908E-02
   -.146E-14 0.353E+02 0.649E+03   -.114E-13 -.370E+02 -.643E+03   0.000E+00 0.175E+01 -.579E+01   -.822E-14 0.631E-04 -.110E-01
   0.499E-13 0.379E+02 0.375E+03   -.640E-14 -.396E+02 -.369E+03   0.000E+00 0.175E+01 -.582E+01   -.110E-13 -.220E-04 -.113E-01
   0.528E-13 0.424E+02 -.998E+03   -.746E-14 -.440E+02 0.100E+04   0.000E+00 0.172E+01 -.574E+01   -.168E-13 -.198E-03 -.113E-01
   0.163E-14 0.398E+02 0.512E+03   -.921E-14 -.414E+02 -.506E+03   0.000E+00 0.176E+01 -.584E+01   -.784E-14 -.850E-04 -.111E-01
   0.344E-13 0.389E+02 0.237E+03   -.786E-14 -.406E+02 -.231E+03   0.000E+00 0.176E+01 -.584E+01   -.104E-13 -.244E-04 -.114E-01
   -.216E-14 0.386E+02 0.373E+03   -.477E-14 -.403E+02 -.367E+03   0.000E+00 0.176E+01 -.585E+01   0.207E-14 0.260E-04 -.112E-01
   0.367E-13 0.381E+02 0.996E+02   -.742E-14 -.398E+02 -.936E+02   0.000E+00 0.176E+01 -.584E+01   -.837E-14 0.280E-04 -.115E-01
   0.520E-13 0.225E+02 -.127E+04   -.718E-14 -.242E+02 0.127E+04   0.000E+00 0.179E+01 -.584E+01   -.838E-14 0.834E-04 -.102E-01
   0.242E-14 0.387E+02 -.723E+03   -.770E-14 -.403E+02 0.729E+03   0.000E+00 0.175E+01 -.581E+01   -.122E-13 -.114E-03 -.115E-01
   -.110E-14 0.344E+02 -.992E+03   -.772E-14 -.361E+02 0.998E+03   0.000E+00 0.178E+01 -.589E+01   -.395E-14 0.181E-03 -.110E-01
   0.381E-13 0.382E+02 -.369E+02   -.629E-14 -.398E+02 0.429E+02   0.000E+00 0.176E+01 -.583E+01   -.533E-14 -.709E-05 -.117E-01
   0.204E-15 0.385E+02 0.100E+03   -.909E-14 -.401E+02 -.942E+02   0.000E+00 0.176E+01 -.583E+01   -.890E-14 -.251E-04 -.115E-01
   0.313E-13 0.385E+02 -.174E+03   -.686E-14 -.402E+02 0.180E+03   0.000E+00 0.176E+01 -.583E+01   -.205E-14 -.152E-04 -.118E-01
   0.734E-16 0.384E+02 -.370E+02   -.517E-14 -.401E+02 0.430E+02   0.000E+00 0.176E+01 -.584E+01   -.117E-13 0.487E-05 -.116E-01
   0.354E-13 0.381E+02 -.311E+03   -.825E-14 -.398E+02 0.317E+03   0.000E+00 0.176E+01 -.584E+01   0.211E-15 0.421E-04 -.118E-01
   0.521E-13 0.407E+02 -.112E+04   -.848E-14 -.423E+02 0.113E+04   0.000E+00 0.176E+01 -.585E+01   -.112E-13 0.300E-03 -.110E-01
   -.209E-14 0.406E+02 -.857E+03   -.484E-14 -.422E+02 0.863E+03   0.000E+00 0.176E+01 -.585E+01   -.147E-13 0.497E-04 -.114E-01
   0.609E-15 0.381E+02 -.174E+03   -.655E-14 -.397E+02 0.180E+03   0.000E+00 0.176E+01 -.583E+01   -.120E-13 0.190E-04 -.117E-01
   0.341E-13 0.380E+02 -.448E+03   -.488E-14 -.397E+02 0.454E+03   0.000E+00 0.176E+01 -.583E+01   -.468E-14 -.227E-04 -.117E-01
   0.482E-13 0.379E+02 -.720E+03   -.731E-14 -.396E+02 0.726E+03   0.000E+00 0.176E+01 -.585E+01   -.246E-14 0.120E-03 -.115E-01
   -.187E-14 0.386E+02 -.447E+03   -.548E-14 -.402E+02 0.453E+03   0.000E+00 0.176E+01 -.584E+01   -.145E-13 0.313E-04 -.118E-01
   -.560E-15 0.385E+02 -.311E+03   -.987E-14 -.401E+02 0.317E+03   0.000E+00 0.176E+01 -.583E+01   -.147E-13 -.370E-04 -.118E-01
   0.437E-13 0.392E+02 -.584E+03   -.636E-14 -.408E+02 0.590E+03   0.000E+00 0.175E+01 -.582E+01   -.233E-14 -.459E-04 -.117E-01
   -.153E-14 0.377E+02 0.237E+03   -.628E-14 -.393E+02 -.231E+03   0.000E+00 0.176E+01 -.583E+01   -.104E-14 0.256E-04 -.114E-01
   -.315E-14 0.374E+02 -.584E+03   -.663E-14 -.391E+02 0.590E+03   0.000E+00 0.176E+01 -.584E+01   -.108E-13 0.516E-04 -.116E-01
   0.185E-14 0.358E+02 -.114E+04   -.910E-14 -.375E+02 0.115E+04   0.000E+00 0.176E+01 -.575E+01   -.132E-13 -.265E-03 -.108E-01
   0.575E-13 0.646E+02 0.122E+04   -.330E-14 -.661E+02 -.121E+04   0.000E+00 0.132E+01 -.556E+01   0.764E-14 0.234E-03 -.883E-02
   0.552E-13 0.464E+02 0.104E+04   -.525E-14 -.481E+02 -.104E+04   0.000E+00 0.182E+01 -.598E+01   0.369E-14 0.676E-04 -.941E-02
   0.318E-13 -.544E+01 0.132E+04   -.751E-14 0.340E+01 -.131E+04   0.000E+00 0.162E+01 -.545E+01   -.121E-14 0.144E-02 -.897E-02
   -.760E-16 0.909E+02 -.164E+04   -.735E-14 -.924E+02 0.165E+04   0.000E+00 0.967E+00 -.317E+01   0.134E-14 -.212E-02 -.146E-02
   0.337E-14 0.197E+02 0.117E+04   -.133E-16 -.215E+02 -.117E+04   0.000E+00 0.171E+01 -.571E+01   0.245E-14 0.120E-02 -.909E-02
   -.227E-14 0.295E+02 -.138E+04   -.359E-14 -.313E+02 0.139E+04   0.000E+00 0.181E+01 -.604E+01   0.366E-14 0.793E-03 -.101E-01
   0.492E-13 0.284E+02 0.919E+03   -.966E-14 -.301E+02 -.913E+03   0.000E+00 0.176E+01 -.583E+01   0.356E-14 0.432E-03 -.106E-01
   0.444E-13 0.359E+02 -.860E+03   -.384E-14 -.376E+02 0.866E+03   0.000E+00 0.176E+01 -.583E+01   -.660E-14 -.472E-04 -.112E-01
   0.201E-14 0.865E+02 0.130E+04   -.790E-14 -.880E+02 -.130E+04   0.000E+00 0.118E+01 -.592E+01   0.125E-14 0.126E-02 -.635E-02
   0.428E-13 0.393E+02 0.790E+03   -.554E-14 -.410E+02 -.784E+03   0.000E+00 0.174E+01 -.578E+01   0.105E-13 -.197E-03 -.109E-01
   0.392E-13 0.313E+02 0.137E+04   -.923E-14 -.334E+02 -.136E+04   0.000E+00 0.159E+01 -.559E+01   -.966E-14 0.144E-02 -.322E-02
   0.390E-13 0.683E+02 -.152E+04   -.737E-14 -.696E+02 0.153E+04   0.000E+00 0.132E+01 -.445E+01   -.262E-14 0.721E-04 -.815E-02
   0.436E-14 0.527E+02 -.127E+04   -.559E-14 -.543E+02 0.127E+04   0.000E+00 0.176E+01 -.591E+01   -.360E-14 0.140E-04 -.111E-01
   -.133E-15 0.256E+02 0.108E+04   -.734E-14 -.274E+02 -.107E+04   0.000E+00 0.175E+01 -.542E+01   -.467E-14 0.952E-04 -.109E-01
   -.346E-14 0.561E+02 -.167E+04   -.769E-14 -.575E+02 0.167E+04   0.000E+00 0.735E+00 -.293E+01   0.126E-13 0.625E-03 0.259E-02
   0.426E-13 -.216E+02 -.163E+04   -.753E-14 0.195E+02 0.163E+04   0.000E+00 0.172E+01 -.378E+01   0.529E-14 0.264E-02 -.234E-02
   -.394E-15 0.103E+02 -.240E+03   -.111E-14 -.119E+02 0.245E+03   0.000E+00 0.172E+01 -.576E+01   -.211E-14 0.130E-04 -.283E-02
   -.198E-15 0.946E+01 -.137E+03   -.115E-14 -.111E+02 0.143E+03   0.000E+00 0.172E+01 -.576E+01   -.259E-14 0.784E-05 -.293E-02
   -.715E-16 0.938E+01 -.697E+00   -.157E-14 -.110E+02 0.624E+01   0.000E+00 0.172E+01 -.575E+01   -.222E-14 -.614E-05 -.291E-02
   0.404E-14 0.942E+01 -.691E+02   -.711E-15 -.111E+02 0.747E+02   0.000E+00 0.172E+01 -.576E+01   -.240E-15 -.490E-05 -.295E-02
   0.927E-14 0.106E+02 -.306E+03   -.163E-14 -.123E+02 0.311E+03   0.000E+00 0.172E+01 -.576E+01   -.335E-14 0.954E-04 -.272E-02
   0.639E-14 0.929E+01 -.205E+03   -.163E-14 -.109E+02 0.211E+03   0.000E+00 0.172E+01 -.576E+01   0.637E-16 0.379E-04 -.283E-02
   0.205E-15 0.725E+01 0.241E+03   -.634E-15 -.886E+01 -.236E+03   0.000E+00 0.172E+01 -.574E+01   -.678E-15 0.397E-04 -.279E-02
   -.204E-15 0.938E+01 -.349E+02   -.107E-14 -.110E+02 0.405E+02   0.000E+00 0.172E+01 -.576E+01   -.229E-14 0.187E-05 -.293E-02
   0.549E-14 0.929E+01 -.103E+03   -.167E-14 -.109E+02 0.109E+03   0.000E+00 0.172E+01 -.576E+01   0.506E-15 0.129E-04 -.293E-02
   0.800E-14 0.932E+01 -.350E+02   -.120E-14 -.110E+02 0.405E+02   0.000E+00 0.172E+01 -.575E+01   -.102E-14 -.247E-05 -.293E-02
   0.712E-15 0.743E+01 -.367E+03   -.192E-15 -.911E+01 0.373E+03   0.000E+00 0.173E+01 -.576E+01   0.165E-15 0.330E-03 -.246E-02
   -.397E-15 0.928E+01 -.692E+02   -.669E-15 -.109E+02 0.747E+02   0.000E+00 0.172E+01 -.575E+01   -.212E-14 0.492E-05 -.294E-02
   0.691E-14 0.923E+01 -.138E+03   -.114E-14 -.109E+02 0.143E+03   0.000E+00 0.172E+01 -.575E+01   -.415E-15 -.843E-05 -.291E-02
   0.448E-14 -.471E+01 -.427E+03   -.181E-15 0.318E+01 0.432E+03   0.000E+00 0.174E+01 -.566E+01   -.882E-15 0.782E-03 0.492E-03
   0.456E-14 0.100E+02 0.326E+03   0.137E-14 -.116E+02 -.321E+03   0.000E+00 0.173E+01 -.579E+01   -.338E-16 0.277E-03 -.162E-02
   0.391E-15 -.302E+01 -.419E+03   -.436E-15 0.154E+01 0.424E+03   0.000E+00 0.172E+01 -.567E+01   -.987E-15 0.760E-04 -.434E-03
   -.511E-16 0.941E+01 -.103E+03   -.170E-14 -.110E+02 0.109E+03   0.000E+00 0.172E+01 -.575E+01   -.236E-14 -.131E-04 -.294E-02
   0.778E-14 0.969E+01 -.172E+03   -.559E-15 -.113E+02 0.177E+03   0.000E+00 0.172E+01 -.576E+01   -.491E-15 -.183E-04 -.290E-02
   0.756E-14 0.137E+01 0.306E+03   -.509E-15 -.300E+01 -.301E+03   0.000E+00 0.172E+01 -.578E+01   0.169E-14 0.377E-03 -.278E-02
   0.135E-15 0.254E+02 -.425E+03   -.151E-14 -.269E+02 0.430E+03   0.000E+00 0.168E+01 -.565E+01   -.655E-15 -.768E-03 0.103E-02
   0.653E-14 0.932E+01 -.785E+00   -.165E-14 -.110E+02 0.633E+01   0.000E+00 0.172E+01 -.576E+01   -.793E-15 0.539E-05 -.290E-02
   -.132E-14 0.182E+02 -.424E+03   -.164E-14 -.197E+02 0.429E+03   0.000E+00 0.170E+01 -.561E+01   0.312E-15 -.116E-03 0.224E-02
   0.611E-14 0.938E+01 0.171E+03   -.133E-14 -.110E+02 -.166E+03   0.000E+00 0.172E+01 -.575E+01   0.143E-14 -.301E-04 -.275E-02
   0.851E-14 0.780E+01 0.204E+03   -.193E-14 -.943E+01 -.198E+03   0.000E+00 0.172E+01 -.575E+01   0.134E-14 0.733E-04 -.268E-02
   -.354E-15 0.110E+02 0.205E+03   -.175E-14 -.127E+02 -.200E+03   0.000E+00 0.172E+01 -.576E+01   -.230E-14 -.612E-04 -.266E-02
   0.893E-14 0.984E+01 0.136E+03   -.801E-15 -.115E+02 -.130E+03   0.000E+00 0.172E+01 -.576E+01   -.857E-15 -.976E-05 -.274E-02
   0.301E-14 0.181E+02 -.395E+03   -.615E-15 -.196E+02 0.400E+03   0.000E+00 0.168E+01 -.568E+01   -.103E-14 -.467E-03 -.168E-02
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 -----------------------------------------------------------------------------------------------
   0.294E-11 0.372E+03 -.123E+04   0.144E-13 -.142E-11 0.318E-11   0.000E+00 -.355E+03 0.123E+04   -.274E-13 0.109E-01 -.114E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000    -15.63978     52.55888         0.000000     -0.462470      1.050082
      0.00000     -8.37345     28.13972         0.000000     -0.022619      0.100315
      2.00932     -6.69945     30.85296         0.000000     -0.014643      0.099233
      0.00000     -3.81440     29.49634         0.000000     -0.013499      0.102422
      2.00932     -2.14041     32.20958         0.000000     -0.016220      0.109969
      2.00932    -12.75473     51.20226         0.000000     -0.070129      0.433267
      0.00000      0.74464     30.85296         0.000000     -0.019345      0.121328
      2.00932      2.41863     33.56620         0.000000     -0.017951      0.112926
      2.00932    -11.54367     47.13240         0.000000     -0.019539      0.129162
      0.00000     -9.58450     32.20958         0.000000     -0.016831      0.106621
      2.00932     -7.91051     34.92282         0.000000     -0.016372      0.106920
      0.00000     -5.02546     33.56620         0.000000     -0.015795      0.106065
      2.00932     -3.35147     36.27944         0.000000     -0.016521      0.108469
      2.00932     -2.42559     49.84564         0.000000     -0.028662      0.115299
      0.00000    -13.21767     44.41916         0.000000     -0.018183      0.112200
      0.00000     -4.09958     47.13240         0.000000     -0.015546      0.099996
      2.00932      1.20758     37.63606         0.000000     -0.017116      0.109989
      0.00000    -10.79556     36.27944         0.000000     -0.016991      0.109230
      2.00932     -9.12156     38.99268         0.000000     -0.016661      0.108938
      0.00000     -6.23651     37.63606         0.000000     -0.016391      0.107778
      2.00932     -4.56252     40.34930         0.000000     -0.016523      0.108139
      2.00932     -6.98463     48.48902         0.000000     -0.015523      0.112095
      0.00000     -8.65862     45.77578         0.000000     -0.014225      0.106754
      0.00000     -1.67747     38.99268         0.000000     -0.016908      0.109140
      2.00932     -0.00348     41.70592         0.000000     -0.017335      0.109540
      2.00932     -5.77358     44.41916         0.000000     -0.015648      0.106013
      0.00000     -7.44757     41.70592         0.000000     -0.016165      0.108200
      0.00000    -12.00661     40.34930         0.000000     -0.017104      0.110159
      2.00932    -10.33262     43.06254         0.000000     -0.016732      0.110786
      0.00000     -0.46642     34.92282         0.000000     -0.017178      0.111253
      0.00000     -2.88853     43.06254         0.000000     -0.016791      0.106992
      0.00000    -14.42872     48.48902         0.000000     -0.031965      0.133686
      2.00932      4.84074     25.42648         0.000000     -0.285006      1.086925
      2.00932     -5.48840     26.78310         0.000000     -0.024209      0.118992
      2.00932      0.28170     24.06986         0.000000     -0.547525      1.938113
      0.00000    -11.08073     53.91550         0.000000     -0.577923      2.175153
      0.00000     -2.60335     25.42648         0.000000     -0.146043      0.555793
      0.00000     -5.31064     51.20226         0.000000     -0.031560      0.142742
      2.00932     -0.92936     28.13972         0.000000     -0.015712      0.114500
      2.00932     -1.21453     45.77578         0.000000     -0.018567      0.108222
      0.00000     -7.16239     24.06986         0.000000     -0.360960      1.316428
      2.00932      3.62969     29.49634         0.000000     -0.021176      0.119658
      2.00932     -4.27734     22.71324         0.000000     -0.645657      2.047892
      2.00932     -8.19569     52.55888         0.000000     -0.071610      0.350363
      0.00000     -9.86968     49.84564         0.000000     -0.019921      0.151452
      0.00000      1.95569     26.78310         0.000000     -0.159198      0.500205
      0.00000     -6.52169     55.27211         0.000000     -0.772418      2.481883
      2.00932     -3.63664     53.91550         0.000000     -0.566274      1.014202
      0.00000     -8.97019     46.82282         0.000000     -0.033907     -0.237870
      0.00000     -7.75914     42.75296         0.000000     -0.035165     -0.244629
      0.00000    -11.10712     37.32649         0.000000     -0.035504     -0.247751
      2.00932     -9.43313     40.03973         0.000000     -0.035091     -0.247123
      2.00932     -7.29620     49.53606         0.000000     -0.028505     -0.251197
      2.00932     -6.08514     45.46620         0.000000     -0.036995     -0.238891
      0.00000      1.64413     27.83015         0.000000     -0.009800     -0.264745
      0.00000     -6.54808     38.68311         0.000000     -0.035624     -0.245428
      2.00932     -4.87409     41.39635         0.000000     -0.036118     -0.244165
      2.00932      0.89601     38.68311         0.000000     -0.035199     -0.247921
      0.00000     -5.62220     52.24930         0.000000     -0.070863     -0.121323
      0.00000     -1.98904     40.03973         0.000000     -0.035748     -0.246145
      2.00932     -0.31504     42.75296         0.000000     -0.035878     -0.248138
      2.00932     -3.94821     54.96254         0.000000      0.089061     -0.500677
      2.00932     -4.58891     23.76029         0.000000     -0.035465     -0.167328
      0.00000    -15.95134     53.60592         0.000000      0.108886     -0.521777
      0.00000    -12.31818     41.39635         0.000000     -0.034695     -0.249237
      2.00932    -10.64418     44.10958         0.000000     -0.032522     -0.251892
      2.00932     -0.02987     25.11691         0.000000     -0.026768     -0.204657
      0.00000    -11.39230     54.96254         0.000000      0.084398     -0.610559
      2.00932     -3.66303     37.32649         0.000000     -0.035314     -0.245607
      0.00000     -6.83326     56.31916         0.000000      0.084250     -0.637068
      2.00932      3.31812     30.54339         0.000000     -0.036784     -0.258364
      2.00932     -1.24092     29.18677         0.000000     -0.025931     -0.247311
      0.00000     -8.68501     29.18677         0.000000     -0.044732     -0.237924
      2.00932     -7.01102     31.90001         0.000000     -0.038551     -0.240050
      2.00932    -13.06630     52.24930         0.000000      0.056095     -0.476643
      0.00000    -14.74029     49.53606         0.000000     -0.037789     -0.270646
      0.00000     -2.91492     26.47353         0.000000     -0.032084     -0.207798
      0.00000     -4.12597     30.54339         0.000000     -0.034638     -0.236573
      2.00932     -2.45198     33.25663         0.000000     -0.033590     -0.245450
      2.00932    -11.85524     48.17944         0.000000     -0.015339     -0.296860
      0.00000    -10.18125     50.89268         0.000000     -0.041892     -0.172173
      0.00000     -0.77798     35.96987         0.000000     -0.034626     -0.247541
      2.00932     -8.50725     53.60592         0.000000      0.021301     -0.358321
      2.00932      2.10707     34.61325         0.000000     -0.035081     -0.249584
      2.00932     -5.79996     27.83015         0.000000     -0.041955     -0.215079
      2.00932     -1.52610     46.82282         0.000000     -0.040187     -0.245958
      0.00000     -7.47396     25.11691         0.000000     -0.135723     -0.216054
      0.00000     -9.89607     33.25663         0.000000     -0.037467     -0.247503
      2.00932     -8.22207     35.96987         0.000000     -0.036206     -0.245620
      2.00932     -2.73715     50.89268         0.000000     -0.047904     -0.238390
      0.00000     -4.41115     48.17944         0.000000     -0.045831     -0.220497
      0.00000     -5.33703     34.61325         0.000000     -0.035766     -0.243620
      0.00000     -3.20009     44.10958         0.000000     -0.037920     -0.242159
      2.00932      4.52918     26.47353         0.000000     -0.112807     -0.278443
      0.00000      0.43307     31.90001         0.000000     -0.031938     -0.252638
      0.00000    -13.52923     45.46620         0.000000     -0.033523     -0.256534
      0.00000     -4.97982     50.09051         0.000000      0.082367      0.058446
      2.00932    -11.21285     46.02065         0.000000      0.045510      0.143897
      0.00000     -9.53886     48.73389         0.000000      0.057076      0.076649
      2.00932     -6.65381     47.37727         0.000000      0.050227      0.132944
      2.00932     -2.09477     48.73389         0.000000      0.068040      0.129139
      0.00000    -15.30896     51.44713         0.000000      0.363226     -0.425291
      2.00932    -12.42391     50.09051         0.000000      0.000028      0.183232
      0.00000    -10.74992     52.80375         0.000000      0.485857     -1.493197
      2.00932     -7.86487     51.44713         0.000000      0.024090      0.155028
      0.00000    -14.09790     47.37727         0.000000      0.060676      0.132352
      2.00932     -0.88371     44.66403         0.000000      0.054991      0.138281
      2.00932      1.53840     36.52431         0.000000      0.052137      0.138812
      2.00932     -5.44276     43.30741         0.000000      0.052524      0.135715
      2.00932     -6.36863     29.74121         0.000000      0.056412      0.129764
      0.00000     -9.25368     31.09783         0.000000      0.059713      0.137322
      2.00932      3.96051     28.38459         0.000000      0.070380      0.150363
      0.00000      1.07546     29.74121         0.000000      0.044980      0.147715
      2.00932     -0.59854     27.02797         0.000000      0.031518      0.120041
      0.00000     -3.48359     28.38459         0.000000      0.042548      0.128571
      0.00000     -4.69464     32.45445         0.000000      0.050976      0.134363
      2.00932     -5.15758     25.67135         0.000000      0.059418      0.074796
      2.00932      5.17156     24.31473         0.000000      0.457077     -0.958405
      0.00000      2.28651     25.67135         0.000000      0.164794     -0.351458
      2.00932      0.61252     22.95811         0.000000      0.618763     -1.855250
      0.00000     -2.27253     24.31473         0.000000      0.195161     -0.446927
      2.00932     -3.94652     21.60149         0.000000      0.653514     -1.968017
      0.00000     -6.83157     22.95811         0.000000      0.524289     -1.217874
      0.00000     -8.04263     27.02797         0.000000      0.081056      0.118423
      2.00932     -1.80959     31.09783         0.000000      0.045785      0.136765
      0.00000     -0.13560     33.81107         0.000000      0.050221      0.139202
      2.00932      2.74945     32.45445         0.000000      0.053415      0.141414
      0.00000     -8.32781     44.66403         0.000000      0.050016      0.135048
      2.00932    -10.00180     41.95079         0.000000      0.051016      0.138428
      0.00000    -12.88685     43.30741         0.000000      0.051860      0.139971
      2.00932      0.32734     40.59417         0.000000      0.052549      0.138289
      0.00000     -2.55771     41.95079         0.000000      0.053250      0.137063
      2.00932     -4.23170     39.23755         0.000000      0.052221      0.136872
      0.00000     -7.11675     40.59417         0.000000      0.051914      0.136867
      2.00932     -8.79074     37.88093         0.000000      0.052454      0.137489
      0.00000    -11.67579     39.23755         0.000000      0.052182      0.138265
      0.00000     -6.19087     54.16037         0.000000      0.677999     -1.789343
      0.00000     -1.34665     37.88093         0.000000      0.051897      0.137803
      2.00932     -3.02065     35.16769         0.000000      0.050911      0.137120
      0.00000     -5.90570     36.52431         0.000000      0.052227      0.136821
      2.00932     -7.57969     33.81107         0.000000      0.054108      0.136107
      0.00000    -10.46474     35.16769         0.000000      0.053536      0.138396
      0.00000     -3.76876     46.02065         0.000000      0.056607      0.132069
      2.00932     -3.30582     52.80375         0.000000      0.439265     -0.417708
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     16.750925      4.985142


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -958.43818028 eV

  energy  without entropy=     -958.43818028  energy(sigma->0) =     -958.43818028
 


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


    POTLOK:  cpu time      0.5102: real time      0.5133


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


 writing wavefunctions
     LOOP+:  cpu time   2832.0619: real time   2859.3877
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Tetrahedron method does not include variations of the Fermi             |
|     occupations, so forces and stress will be inaccurate. We suggest        |
|     using a different smearing scheme ISMEAR = 1 or 2 for metals in         |
|     relaxations.                                                            |
|                                                                             |
 -----------------------------------------------------------------------------

    4ORBIT:  cpu time      0.0000: real time      0.0000
 BZINTS: Fermi energy:   -4.201887;  480.000000 electrons
         Band energy:-0.572065E+04;  BLOECHL correction:   -0.002634

 total amount of memory used by VASP MPI-rank0   735746. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     138894. kBytes
   fftplans  :      61849. kBytes
   grid      :     111612. kBytes
   one-center:         55. kBytes
   wavefun   :     393336. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2950.755
                            User time (sec):     2851.675
                          System time (sec):       99.080
                         Elapsed time (sec):     2983.582
  
                   Maximum memory used (kb):     1070912.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       219723
                          Major page faults:          132
                 Voluntary context switches:         7921
