 vasp.6.4.1 05Apr23 (build May 25 2023 12:56:02) complex                        
  
 executed on             LinuxIFC date 2025.01.25  18:40:53
 running   32 mpi-ranks, on    1 nodes
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.02
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

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

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


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.748-  64 1.09 104 1.16
   2  0.000  0.000  0.360-  73 1.09 115 1.16
   3  0.250  0.500  0.392-  74 1.09 110 1.16
   4  0.500  0.000  0.381-  78 1.09 113 1.16
   5  0.750  0.500  0.413-  79 1.09 125 1.16
   6  0.750  0.500  0.716-  75 1.09 103 1.16
   7  0.000  0.000  0.403-  95 1.09 111 1.16
   8  0.250  0.500  0.435-  84 1.09 127 1.16
   9  0.250  0.500  0.651-  80 1.09  98 1.16
  10  0.500  0.000  0.424-  88 1.09 116 1.16
  11  0.750  0.500  0.457-  89 1.09 141 1.16
  12  0.000  0.000  0.446-  92 1.09 126 1.16
  13  0.250  0.500  0.478-  69 1.09 139 1.16
  14  0.250  0.500  0.694-  90 1.09 101 1.16
  15  0.000  0.000  0.619-  96 1.09 128 1.16
  16  0.000  0.000  0.662-  91 1.09 106 1.16
  17  0.750  0.500  0.500-  58 1.09 108 1.16
  18  0.000  0.000  0.489-  51 1.09 140 1.16
  19  0.250  0.500  0.521-  52 1.09 135 1.16
  20  0.500  0.000  0.511-  56 1.09 138 1.16
  21  0.750  0.500  0.543-  57 1.09 133 1.16
  22  0.750  0.500  0.673-  53 1.09 100 1.16
  23  0.500  0.000  0.640-  49 1.09 143 1.16
  24  0.000  0.000  0.532-  60 1.09 136 1.16
  25  0.250  0.500  0.565-  61 1.09 131 1.16
  26  0.250  0.500  0.608-  54 1.09 109 1.16
  27  0.000  0.000  0.575-  50 1.09 132 1.16
  28  0.500  0.000  0.554-  65 1.09 134 1.16
  29  0.750  0.500  0.586-  66 1.09 129 1.16
  30  0.500  0.000  0.467-  82 1.09 142 1.16
  31  0.500  0.000  0.597-  93 1.09 130 1.16
  32  0.500  0.000  0.683-  76 1.09  99 1.16
  33  0.250  0.500  0.306-  94 1.09 118 1.16
  34  0.750  0.500  0.327-  85 1.09 117 1.16
  35  0.750  0.500  0.284-  67 1.09 120 1.16
  36  0.500  0.000  0.770-  68 1.09 137 1.16
  37  0.000  0.000  0.316-  77 1.09 119 1.16
  38  0.500  0.000  0.727-  59 1.09 102 1.16
  39  0.250  0.500  0.349-  72 1.09 114 1.16
  40  0.750  0.500  0.629-  86 1.09 107 1.16
  41  0.500  0.000  0.295-  87 1.09 121 1.16
  42  0.750  0.500  0.370-  71 1.09 112 1.16
  43  0.250  0.500  0.262-  63 1.09 122 1.16
  44  0.250  0.500  0.737-  83 1.09 105 1.16
  45  0.000  0.000  0.705-  81 1.09  97 1.16
  46  0.500  0.000  0.338-  55 1.09 124 1.16
  47  0.000  0.000  0.273-  70 1.09 123 1.16
  48  0.750  0.500  0.759-  62 1.09 144 1.16
  49  0.500  0.000  0.651-  23 1.09
  50  0.000  0.000  0.587-  27 1.09
  51  0.000  0.000  0.500-  18 1.09
  52  0.250  0.500  0.533-  19 1.09
  53  0.750  0.500  0.684-  22 1.09
  54  0.250  0.500  0.619-  26 1.09
  55  0.500  0.000  0.349-  46 1.09
  56  0.500  0.000  0.522-  20 1.09
  57  0.750  0.500  0.554-  21 1.09
  58  0.750  0.500  0.511-  17 1.09
  59  0.500  0.000  0.738-  38 1.09
  60  0.000  0.000  0.543-  24 1.09
  61  0.250  0.500  0.576-  25 1.09
  62  0.750  0.500  0.770-  48 1.09
  63  0.250  0.500  0.273-  43 1.09
  64  0.000  0.000  0.759-   1 1.09
  65  0.500  0.000  0.565-  28 1.09
  66  0.750  0.500  0.597-  29 1.09
  67  0.750  0.500  0.295-  35 1.09
  68  0.500  0.000  0.781-  36 1.09
  69  0.250  0.500  0.489-  13 1.09
  70  0.000  0.000  0.284-  47 1.09
  71  0.750  0.500  0.381-  42 1.09
  72  0.250  0.500  0.360-  39 1.09
  73  0.000  0.000  0.371-   2 1.09
  74  0.250  0.500  0.403-   3 1.09
  75  0.750  0.500  0.727-   6 1.09
  76  0.500  0.000  0.694-  32 1.09
  77  0.000  0.000  0.327-  37 1.09
  78  0.500  0.000  0.392-   4 1.09
  79  0.750  0.500  0.425-   5 1.09
  80  0.250  0.500  0.662-   9 1.09
  81  0.000  0.000  0.716-  45 1.09
  82  0.500  0.000  0.479-  30 1.09
  83  0.250  0.500  0.748-  44 1.09
  84  0.250  0.500  0.446-   8 1.09
  85  0.750  0.500  0.338-  34 1.09
  86  0.750  0.500  0.640-  40 1.09
  87  0.500  0.000  0.306-  41 1.09
  88  0.500  0.000  0.435-  10 1.09
  89  0.750  0.500  0.468-  11 1.09
  90  0.250  0.500  0.705-  14 1.09
  91  0.000  0.000  0.673-  16 1.09
  92  0.000  0.000  0.457-  12 1.09
  93  0.500  0.000  0.608-  31 1.09
  94  0.250  0.500  0.317-  33 1.09
  95  0.000  0.000  0.414-   7 1.09
  96  0.000  0.000  0.630-  15 1.09
  97  0.000  0.000  0.693-  45 1.16
  98  0.250  0.500  0.639-   9 1.16
  99  0.500  0.000  0.672-  32 1.16
 100  0.750  0.500  0.661-  22 1.16
 101  0.250  0.500  0.682-  14 1.16
 102  0.500  0.000  0.715-  38 1.16
 103  0.750  0.500  0.704-   6 1.16
 104  0.000  0.000  0.736-   1 1.16
 105  0.250  0.500  0.726-  44 1.16
 106  0.000  0.000  0.650-  16 1.16
 107  0.750  0.500  0.618-  40 1.16
 108  0.750  0.500  0.488-  17 1.16
 109  0.250  0.500  0.596-  26 1.16
 110  0.250  0.500  0.380-   3 1.16
 111  0.000  0.000  0.391-   7 1.16
 112  0.750  0.500  0.359-  42 1.16
 113  0.500  0.000  0.369-   4 1.16
 114  0.250  0.500  0.337-  39 1.16
 115  0.000  0.000  0.348-   2 1.16
 116  0.500  0.000  0.412-  10 1.16
 117  0.750  0.500  0.315-  34 1.16
 118  0.250  0.500  0.294-  33 1.16
 119  0.000  0.000  0.305-  37 1.16
 120  0.750  0.500  0.272-  35 1.16
 121  0.500  0.000  0.283-  41 1.16
 122  0.250  0.500  0.251-  43 1.16
 123  0.000  0.000  0.261-  47 1.16
 124  0.500  0.000  0.326-  46 1.16
 125  0.750  0.500  0.402-   5 1.16
 126  0.000  0.000  0.434-  12 1.16
 127  0.250  0.500  0.423-   8 1.16
 128  0.000  0.000  0.607-  15 1.16
 129  0.750  0.500  0.574-  29 1.16
 130  0.500  0.000  0.585-  31 1.16
 131  0.250  0.500  0.553-  25 1.16
 132  0.000  0.000  0.564-  27 1.16
 133  0.750  0.500  0.531-  21 1.16
 134  0.500  0.000  0.542-  28 1.16
 135  0.250  0.500  0.510-  19 1.16
 136  0.000  0.000  0.520-  24 1.16
 137  0.500  0.000  0.758-  36 1.16
 138  0.500  0.000  0.499-  20 1.16
 139  0.250  0.500  0.466-  13 1.16
 140  0.000  0.000  0.477-  18 1.16
 141  0.750  0.500  0.445-  11 1.16
 142  0.500  0.000  0.456-  30 1.16
 143  0.500  0.000  0.628-  23 1.16
 144  0.750  0.500  0.747-  48 1.16
 
  LATTYP: Found a simple monoclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     0.5232792682
 C/A-ratio  =     9.5664999196
 COS(beta)  =    -0.0056516021
  
  Lattice vectors:
  
 A1 = (   9.0899923174,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.7566045276,   0.0000000000)
 A3 = (  -0.4914599915,   0.0000000000,  86.9580219943)


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 :    3759.8474

  direct lattice vectors                    reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -45.941421578  0.000000000 86.958021994     0.000000000  0.000000000  0.011499802

  length of vectors
     9.089992317  4.756604528 98.347912056     0.124420510  0.210234001  0.011499802

  position of ions in fractional coordinates (direct lattice)
     1.000000000  0.000000000  0.748102368
     1.000000000  0.000000000  0.359522616
     0.250000000  0.500000000  0.391904262
     0.500000000  0.000000000  0.381110380
     0.750000000  0.500000000  0.413492026
     0.750000000  0.500000000  0.715720722
     1.000000000  0.000000000  0.402698144
     0.250000000  0.500000000  0.435079790
     0.250000000  0.500000000  0.650957430
     0.500000000  0.000000000  0.424285908
     0.750000000  0.500000000  0.456667554
     1.000000000  0.000000000  0.445873672
     0.250000000  0.500000000  0.478255318
     0.250000000  0.500000000  0.694132958
     1.000000000  0.000000000  0.618575784
     1.000000000  0.000000000  0.661751312
     0.750000000  0.500000000  0.499843082
     1.000000000  0.000000000  0.489049200
     0.250000000  0.500000000  0.521430846
     0.500000000  0.000000000  0.510636964
     0.750000000  0.500000000  0.543018610
     0.750000000  0.500000000  0.672545194
     0.500000000  0.000000000  0.640163548
     1.000000000  0.000000000  0.532224728
     0.250000000  0.500000000  0.564606374
     0.250000000  0.500000000  0.607781902
     1.000000000  0.000000000  0.575400256
     0.500000000  0.000000000  0.553812492
     0.750000000  0.500000000  0.586194138
     0.500000000  0.000000000  0.467461436
     0.500000000  0.000000000  0.596988020
     0.500000000  0.000000000  0.683339076
     0.250000000  0.500000000  0.305553206
     0.750000000  0.500000000  0.327140970
     0.750000000  0.500000000  0.283965442
     0.500000000  0.000000000  0.769690132
     1.000000000  0.000000000  0.316347088
     0.500000000  0.000000000  0.726514604
     0.250000000  0.500000000  0.348728734
     0.750000000  0.500000000  0.629369666
     0.500000000  0.000000000  0.294759324
     0.750000000  0.500000000  0.370316498
     0.250000000  0.500000000  0.262377678
     0.250000000  0.500000000  0.737308486
     1.000000000  0.000000000  0.704926840
     0.500000000  0.000000000  0.337934852
     1.000000000  0.000000000  0.273171560
     0.750000000  0.500000000  0.758896250
     0.500000000  0.000000000  0.651271266
     1.000000000  0.000000000  0.586507974
     1.000000000  0.000000000  0.500156918
     0.250000000  0.500000000  0.532538564
     0.750000000  0.500000000  0.683652912
     0.250000000  0.500000000  0.618889620
     0.500000000  0.000000000  0.349042570
     0.500000000  0.000000000  0.521744682
     0.750000000  0.500000000  0.554126328
     0.750000000  0.500000000  0.510950800
     0.500000000  0.000000000  0.737622322
     1.000000000  0.000000000  0.543332446
     0.250000000  0.500000000  0.575714092
     0.750000000  0.500000000  0.770003968
     0.250000000  0.500000000  0.273485396
     1.000000000  0.000000000  0.759210086
     0.500000000  0.000000000  0.564920210
     0.750000000  0.500000000  0.597301856
     0.750000000  0.500000000  0.295073160
     0.500000000  0.000000000  0.780797850
     0.250000000  0.500000000  0.489363036
     1.000000000  0.000000000  0.284279278
     0.750000000  0.500000000  0.381424216
     0.250000000  0.500000000  0.359836452
     1.000000000  0.000000000  0.370630334
     0.250000000  0.500000000  0.403011980
     0.750000000  0.500000000  0.726828440
     0.500000000  0.000000000  0.694446794
     1.000000000  0.000000000  0.327454806
     0.500000000  0.000000000  0.392218098
     0.750000000  0.500000000  0.424599744
     0.250000000  0.500000000  0.662065148
     1.000000000  0.000000000  0.716034558
     0.500000000  0.000000000  0.478569154
     0.250000000  0.500000000  0.748416204
     0.250000000  0.500000000  0.446187508
     0.750000000  0.500000000  0.338248688
     0.750000000  0.500000000  0.640477384
     0.500000000  0.000000000  0.305867042
     0.500000000  0.000000000  0.435393626
     0.750000000  0.500000000  0.467775272
     0.250000000  0.500000000  0.705240676
     1.000000000  0.000000000  0.672859030
     1.000000000  0.000000000  0.456981390
     0.500000000  0.000000000  0.608095738
     0.250000000  0.500000000  0.316660924
     1.000000000  0.000000000  0.413805862
     1.000000000  0.000000000  0.629683502
     1.000000000  0.000000000  0.693132764
     0.250000000  0.500000000  0.639163354
     0.500000000  0.000000000  0.671545000
     0.750000000  0.500000000  0.660751118
     0.250000000  0.500000000  0.682338882
     0.500000000  0.000000000  0.714720528
     0.750000000  0.500000000  0.703926646
     1.000000000  0.000000000  0.736308292
     0.250000000  0.500000000  0.725514410
     1.000000000  0.000000000  0.649957236
     0.750000000  0.500000000  0.617575590
     0.750000000  0.500000000  0.488049006
     0.250000000  0.500000000  0.595987826
     0.250000000  0.500000000  0.380110186
     1.000000000  0.000000000  0.390904068
     0.750000000  0.500000000  0.358522422
     0.500000000  0.000000000  0.369316304
     0.250000000  0.500000000  0.336934658
     1.000000000  0.000000000  0.347728540
     0.500000000  0.000000000  0.412491832
     0.750000000  0.500000000  0.315346894
     0.250000000  0.500000000  0.293759130
     1.000000000  0.000000000  0.304553012
     0.750000000  0.500000000  0.272171366
     0.500000000  0.000000000  0.282965248
     0.250000000  0.500000000  0.250583602
     1.000000000  0.000000000  0.261377484
     0.500000000  0.000000000  0.326140776
     0.750000000  0.500000000  0.401697950
     1.000000000  0.000000000  0.434079596
     0.250000000  0.500000000  0.423285714
     1.000000000  0.000000000  0.606781708
     0.750000000  0.500000000  0.574400062
     0.500000000  0.000000000  0.585193944
     0.250000000  0.500000000  0.552812298
     1.000000000  0.000000000  0.563606180
     0.750000000  0.500000000  0.531224534
     0.500000000  0.000000000  0.542018416
     0.250000000  0.500000000  0.509636770
     1.000000000  0.000000000  0.520430652
     0.500000000  0.000000000  0.757896056
     0.500000000  0.000000000  0.498842888
     0.250000000  0.500000000  0.466461242
     1.000000000  0.000000000  0.477255124
     0.750000000  0.500000000  0.444873478
     0.500000000  0.000000000  0.455667360
     0.500000000  0.000000000  0.628369472
     0.750000000  0.500000000  0.747102174

  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)
     0.022002219  0.000000000  0.011624151     0.200000000  0.000000000 -0.000000000
     0.000000000  0.042046800  0.000000000     0.000000000  0.200000000  0.000000000
     0.000000000  0.000000000  0.011499802     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.042046800  0.011499802

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      9 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  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
  0.022002  0.000000  0.011624      2.000000
  0.044004  0.000000  0.023248      2.000000
  0.000000  0.042047  0.000000      2.000000
  0.022002  0.042047  0.011624      4.000000
  0.044004  0.042047  0.023248      4.000000
  0.000000  0.084094  0.000000      2.000000
  0.022002  0.084094  0.011624      4.000000
  0.044004  0.084094  0.023248      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=  13941
   dimension x,y,z NGX =    90 NGY =   48 NGZ =  972
   dimension x,y,z NGXF=   180 NGYF=   96 NGZF= 1944
   support grid    NGXF=   180 NGYF=   96 NGZF= 1944
   ions per type =              48  48  48
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 16.78, 16.43 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 33.55, 32.86 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.  22.24 11.64240.57*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=  -0.189E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

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

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

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.11       176.20
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.824325  1.557748  9.245319  0.679512
  Thomas-Fermi vector in A             =   1.935990
 
 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)
 Gauss-broadening in eV      SIGMA  =   0.02


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


  energy-cutoff  :      900.00
  volume of cell :     3759.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -45.941421578  0.000000000 86.958021994     0.000000000  0.000000000  0.011499802

  length of vectors
     9.089992317  4.756604528 98.347912056     0.124420510  0.210234001  0.011499802


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     3759.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -45.941421578  0.000000000 86.958021994     0.000000000  0.000000000  0.011499802

  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
   0.02200222  0.00000000  0.01162415       0.080
   0.04400444  0.00000000  0.02324830       0.080
   0.00000000  0.04204680  0.00000000       0.080
   0.02200222  0.04204680  0.01162415       0.160
   0.04400444  0.04204680  0.02324830       0.160
   0.00000000  0.08409360  0.00000000       0.080
   0.02200222  0.08409360  0.01162415       0.160
   0.04400444  0.08409360  0.02324830       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  0.74810237
   0.00000000  0.00000000  0.35952262
   0.25000000  0.50000000  0.39190426
   0.50000000  0.00000000  0.38111038
   0.75000000  0.50000000  0.41349203
   0.75000000  0.50000000  0.71572072
   0.00000000  0.00000000  0.40269814
   0.25000000  0.50000000  0.43507979
   0.25000000  0.50000000  0.65095743
   0.50000000  0.00000000  0.42428591
   0.75000000  0.50000000  0.45666755
   0.00000000  0.00000000  0.44587367
   0.25000000  0.50000000  0.47825532
   0.25000000  0.50000000  0.69413296
   0.00000000  0.00000000  0.61857578
   0.00000000  0.00000000  0.66175131
   0.75000000  0.50000000  0.49984308
   0.00000000  0.00000000  0.48904920
   0.25000000  0.50000000  0.52143085
   0.50000000  0.00000000  0.51063696
   0.75000000  0.50000000  0.54301861
   0.75000000  0.50000000  0.67254519
   0.50000000  0.00000000  0.64016355
   0.00000000  0.00000000  0.53222473
   0.25000000  0.50000000  0.56460637
   0.25000000  0.50000000  0.60778190
   0.00000000  0.00000000  0.57540026
   0.50000000  0.00000000  0.55381249
   0.75000000  0.50000000  0.58619414
   0.50000000  0.00000000  0.46746144
   0.50000000  0.00000000  0.59698802
   0.50000000  0.00000000  0.68333908
   0.25000000  0.50000000  0.30555321
   0.75000000  0.50000000  0.32714097
   0.75000000  0.50000000  0.28396544
   0.50000000  0.00000000  0.76969013
   0.00000000  0.00000000  0.31634709
   0.50000000  0.00000000  0.72651460
   0.25000000  0.50000000  0.34872873
   0.75000000  0.50000000  0.62936967
   0.50000000  0.00000000  0.29475932
   0.75000000  0.50000000  0.37031650
   0.25000000  0.50000000  0.26237768
   0.25000000  0.50000000  0.73730849
   0.00000000  0.00000000  0.70492684
   0.50000000  0.00000000  0.33793485
   0.00000000  0.00000000  0.27317156
   0.75000000  0.50000000  0.75889625
   0.50000000  0.00000000  0.65127127
   0.00000000  0.00000000  0.58650797
   0.00000000  0.00000000  0.50015692
   0.25000000  0.50000000  0.53253856
   0.75000000  0.50000000  0.68365291
   0.25000000  0.50000000  0.61888962
   0.50000000  0.00000000  0.34904257
   0.50000000  0.00000000  0.52174468
   0.75000000  0.50000000  0.55412633
   0.75000000  0.50000000  0.51095080
   0.50000000  0.00000000  0.73762232
   0.00000000  0.00000000  0.54333245
   0.25000000  0.50000000  0.57571409
   0.75000000  0.50000000  0.77000397
   0.25000000  0.50000000  0.27348540
   0.00000000  0.00000000  0.75921009
   0.50000000  0.00000000  0.56492021
   0.75000000  0.50000000  0.59730186
   0.75000000  0.50000000  0.29507316
   0.50000000  0.00000000  0.78079785
   0.25000000  0.50000000  0.48936304
   0.00000000  0.00000000  0.28427928
   0.75000000  0.50000000  0.38142422
   0.25000000  0.50000000  0.35983645
   0.00000000  0.00000000  0.37063033
   0.25000000  0.50000000  0.40301198
   0.75000000  0.50000000  0.72682844
   0.50000000  0.00000000  0.69444679
   0.00000000  0.00000000  0.32745481
   0.50000000  0.00000000  0.39221810
   0.75000000  0.50000000  0.42459974
   0.25000000  0.50000000  0.66206515
   0.00000000  0.00000000  0.71603456
   0.50000000  0.00000000  0.47856915
   0.25000000  0.50000000  0.74841620
   0.25000000  0.50000000  0.44618751
   0.75000000  0.50000000  0.33824869
   0.75000000  0.50000000  0.64047738
   0.50000000  0.00000000  0.30586704
   0.50000000  0.00000000  0.43539363
   0.75000000  0.50000000  0.46777527
   0.25000000  0.50000000  0.70524068
   0.00000000  0.00000000  0.67285903
   0.00000000  0.00000000  0.45698139
   0.50000000  0.00000000  0.60809574
   0.25000000  0.50000000  0.31666092
   0.00000000  0.00000000  0.41380586
   0.00000000  0.00000000  0.62968350
   0.00000000  0.00000000  0.69313276
   0.25000000  0.50000000  0.63916335
   0.50000000  0.00000000  0.67154500
   0.75000000  0.50000000  0.66075112
   0.25000000  0.50000000  0.68233888
   0.50000000  0.00000000  0.71472053
   0.75000000  0.50000000  0.70392665
   0.00000000  0.00000000  0.73630829
   0.25000000  0.50000000  0.72551441
   0.00000000  0.00000000  0.64995724
   0.75000000  0.50000000  0.61757559
   0.75000000  0.50000000  0.48804901
   0.25000000  0.50000000  0.59598783
   0.25000000  0.50000000  0.38011019
   0.00000000  0.00000000  0.39090407
   0.75000000  0.50000000  0.35852242
   0.50000000  0.00000000  0.36931630
   0.25000000  0.50000000  0.33693466
   0.00000000  0.00000000  0.34772854
   0.50000000  0.00000000  0.41249183
   0.75000000  0.50000000  0.31534689
   0.25000000  0.50000000  0.29375913
   0.00000000  0.00000000  0.30455301
   0.75000000  0.50000000  0.27217137
   0.50000000  0.00000000  0.28296525
   0.25000000  0.50000000  0.25058360
   0.00000000  0.00000000  0.26137748
   0.50000000  0.00000000  0.32614078
   0.75000000  0.50000000  0.40169795
   0.00000000  0.00000000  0.43407960
   0.25000000  0.50000000  0.42328571
   0.00000000  0.00000000  0.60678171
   0.75000000  0.50000000  0.57440006
   0.50000000  0.00000000  0.58519394
   0.25000000  0.50000000  0.55281230
   0.00000000  0.00000000  0.56360618
   0.75000000  0.50000000  0.53122453
   0.50000000  0.00000000  0.54201842
   0.25000000  0.50000000  0.50963677
   0.00000000  0.00000000  0.52043065
   0.50000000  0.00000000  0.75789606
   0.50000000  0.00000000  0.49884289
   0.25000000  0.50000000  0.46646124
   0.00000000  0.00000000  0.47725512
   0.75000000  0.50000000  0.44487348
   0.50000000  0.00000000  0.45566736
   0.50000000  0.00000000  0.62836947
   0.75000000  0.50000000  0.74710217
 
 position of ions in cartesian coordinates  (Angst):
 -34.36888627  0.00000000 65.05350216
 -16.51698006  0.00000000 31.26337554
 -15.73214083  2.37830226 34.07921943
 -12.96375647  0.00000000 33.14060480
 -12.17891724  2.37830226 35.95644868
 -26.06373318  2.37830226 62.23765828
 -18.50052520  0.00000000 35.01783405
 -17.71568597  2.37830226 37.83367794
 -27.63341164  2.37830226 56.60597051
 -14.94730161  0.00000000 36.89506331
 -14.16246238  2.37830226 39.71090720
 -20.48407033  0.00000000 38.77229257
 -19.69923110  2.37830226 41.58813645
 -29.61695677  2.37830226 60.36042902
 -28.41825087  0.00000000 53.79012662
 -30.40179600  0.00000000 57.54458513
 -16.14600751  2.37830226 43.46536571
 -22.46761546  0.00000000 42.52675108
 -21.68277624  2.37830226 45.34259497
 -18.91439187  0.00000000 44.40398034
 -18.12955264  2.37830226 47.21982422
 -24.08018805  2.37830226 58.48319976
 -24.86502727  0.00000000 55.66735588
 -24.45116060  0.00000000 46.28120959
 -23.66632137  2.37830226 49.09705348
 -25.64986650  2.37830226 52.85151199
 -26.43470573  0.00000000 50.03566811
 -20.89793701  0.00000000 48.15843885
 -20.11309778  2.37830226 50.97428274
 -16.93084674  0.00000000 40.64952182
 -22.88148214  0.00000000 51.91289736
 -26.84857241  0.00000000 59.42181439
 -11.76505057  2.37830226 26.57030240
  -8.21182698  2.37830226 28.44753166
  -6.22828184  2.37830226 24.69307314
 -30.81566268  0.00000000 66.93073142
 -14.53343493  0.00000000 27.50891703
 -28.83211754  0.00000000 63.17627290
 -13.74859570  2.37830226 30.32476091
 -22.09664291  2.37830226 54.72874125
  -8.99666620  0.00000000 25.63168777
 -10.19537211  2.37830226 32.20199017
  -9.78150543  2.37830226 22.81584389
 -31.60050190  2.37830226 64.11488753
 -32.38534113  0.00000000 61.29904365
 -10.98021134  0.00000000 29.38614628
 -12.54988980  0.00000000 23.75445851
 -28.04727831  2.37830226 65.99211679
 -25.37533164  0.00000000 56.63326108
 -26.94501010  0.00000000 51.00157331
 -22.97791983  0.00000000 43.49265629
 -22.19308060  2.37830226 46.30850017
 -24.59049241  2.37830226 59.44910497
 -26.16017087  2.37830226 53.81741720
 -11.49051570  0.00000000 30.35205149
 -19.42469624  0.00000000 45.36988554
 -18.63985701  2.37830226 48.18572943
 -16.65631188  2.37830226 44.43127091
 -29.34242191  0.00000000 64.14217811
 -24.96146496  0.00000000 47.24711480
 -24.17662573  2.37830226 50.06295868
 -28.55758268  2.37830226 66.95802199
 -10.29180980  2.37830226 23.78174909
 -34.87919063  0.00000000 66.01940737
 -21.40824137  0.00000000 49.12434406
 -20.62340214  2.37830226 51.94018794
  -6.73858621  2.37830226 25.65897835
 -31.32596704  0.00000000 67.89663662
 -20.20953547  2.37830226 42.55404166
 -13.06019416  0.00000000 24.72036372
 -10.70567647  2.37830226 33.16789537
 -14.25890007  2.37830226 31.29066612
 -17.02728443  0.00000000 32.22928074
 -16.24244520  2.37830226 35.04512463
 -26.57403754  2.37830226 63.20356348
 -27.35887677  0.00000000 60.38771960
 -15.04373930  0.00000000 28.47482223
 -13.47406084  0.00000000 34.10651000
 -12.68922161  2.37830226 36.92235389
 -28.14371600  2.37830226 57.57187571
 -32.89564550  0.00000000 62.26494885
 -17.44115110  0.00000000 41.61542703
 -32.11080627  2.37830226 65.08079274
 -18.22599033  2.37830226 38.79958314
  -8.72213134  2.37830226 29.41343686
 -22.60694728  2.37830226 55.69464645
  -9.50697057  0.00000000 26.59759297
 -15.45760597  0.00000000 37.86096852
 -14.67276674  2.37830226 40.67681240
 -30.12726114  2.37830226 61.32633422
 -30.91210036  0.00000000 58.51049034
 -20.99437470  0.00000000 39.73819777
 -23.39178651  0.00000000 52.87880257
 -12.27535493  2.37830226 27.53620760
 -19.01082956  0.00000000 35.98373926
 -28.92855523  0.00000000 54.75603183
 -31.84350452  0.00000000 60.27345414
 -27.09157502  2.37830226 55.58038099
 -26.30673579  0.00000000 58.39622488
 -23.53835143  2.37830226 57.45761025
 -29.07512016  2.37830226 59.33483951
 -28.29028093  0.00000000 62.15068339
 -25.52189657  2.37830226 61.21206876
 -33.82704965  0.00000000 64.02791265
 -31.05866529  2.37830226 63.08929802
 -29.85995939  0.00000000 56.51899562
 -21.55480630  2.37830226 53.70315174
 -15.60417090  2.37830226 42.43977620
 -25.10802989  2.37830226 51.82592248
 -15.19030422  2.37830226 33.05362991
 -17.95868858  0.00000000 33.99224454
  -9.65353550  2.37830226 31.17640066
 -12.42191986  0.00000000 32.11501529
 -13.20675909  2.37830226 29.29917140
 -15.97514345  0.00000000 30.23778603
 -14.40546499  0.00000000 35.86947380
  -7.66999036  2.37830226 27.42194214
 -11.22321395  2.37830226 25.54471289
 -13.99159832  0.00000000 26.48332751
  -5.68644523  2.37830226 23.66748363
  -8.45482959  0.00000000 24.60609826
  -9.23966882  2.37830226 21.79025437
 -12.00805318  0.00000000 22.72886900
 -10.43837472  0.00000000 28.36055677
 -11.63708063  2.37830226 34.93085917
 -19.94223372  0.00000000 37.74670306
 -17.17384936  2.37830226 36.80808843
 -27.87641425  0.00000000 52.76453711
 -19.57126116  2.37830226 49.94869322
 -22.33964553  0.00000000 50.88730785
 -23.12448476  2.37830226 48.07146397
 -25.89286912  0.00000000 49.01007860
 -17.58771603  2.37830226 46.19423471
 -20.35610039  0.00000000 47.13284934
 -21.14093962  2.37830226 44.31700545
 -23.90932399  0.00000000 45.25562008
 -30.27382606  0.00000000 65.90514191
 -18.37255526  0.00000000 43.37839083
 -19.15739449  2.37830226 40.56254694
 -21.92577885  0.00000000 41.50116157
 -13.62062576  2.37830226 38.68531768
 -16.38901013  0.00000000 39.62393231
 -24.32319066  0.00000000 54.64176637
 -27.50544170  2.37830226 64.96652728
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  230675
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  230644
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  230736
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  230511
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  230575
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  230607
 k-point   7 :   0.0000 0.4000 0.0000  plane waves:  230468
 k-point   8 :   0.2000 0.4000 0.0000  plane waves:  230356
 k-point   9 :   0.4000 0.4000 0.0000  plane waves:  230335

 maximum and minimum number of plane-waves per node :     57800    57489

 maximum number of plane-waves:    230736
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   11   IZMAX=  240
   IXMIN=  -22   IYMIN=  -12   IZMIN= -240


 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  1213546. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     232533. kBytes
   fftplans  :     105581. kBytes
   grid      :     186379. kBytes
   one-center:        110. kBytes
   wavefun   :     658943. kBytes
 
     INWAV:  cpu time     31.2705: real time     31.4301
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 23   NGZ =481
  (NGX  =180   NGY  = 96   NGZ  =***)
  gives a total of 497835 points

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


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


 Maximum index for augmentation-charges         1226 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.114
 Maximum number of real-space cells 5x 8x 1
 Maximum number of reciprocal cells 2x 1x15

    FEWALD:  cpu time      0.0122: real time      0.0122


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




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


    POTLOK:  cpu time      1.6126: real time      1.6213
    SETDIJ:  cpu time      0.2694: real time      0.2704
     EDDAV:  cpu time    620.5153: real time    625.8009
       DOS:  cpu time      0.0014: real time      0.1807
    CHARGE:  cpu time     11.8751: real time     11.9503
    MIXING:  cpu time      0.0827: real time      0.0831
    --------------------------------------------
      LOOP:  cpu time    634.3567: real time    639.9067

 eigenvalue-minimisations  :  6708
 total energy-change (2. order) :-0.1046290E+04  (-0.3352924E+02)
 number of electron     480.0000004 magnetization 
 augmentation part       16.3282300 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment          -0.002400      0.000000      0.004542 electrons x Angstroem
 Tr[quadrupol]     -4969.422518

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.000001 eV
 added-field ion interaction         -0.131285 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57374E+01    rms(broyden)= 0.57374E+01
  rms(prec ) = 0.57630E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       272.69571063
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -815040.77029231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1625.30719528
  PAW double counting   =     15148.26266054   -15233.18750940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6757.50379073
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1046.28962408 eV

  energy without entropy =    -1046.28962408  energy(sigma->0) =    -1046.28962408


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




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


    POTLOK:  cpu time      1.6331: real time      1.6419
    SETDIJ:  cpu time      0.0381: real time      0.0382
     EDDAV:  cpu time    603.1637: real time    608.3197
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     12.0886: real time     12.1672
    MIXING:  cpu time      0.0824: real time      0.0827
    --------------------------------------------
      LOOP:  cpu time    617.0064: real time    622.2504

 eigenvalue-minimisations  :  6460
 total energy-change (2. order) : 0.7550477E+02  (-0.1365948E+02)
 number of electron     480.0000002 magnetization 
 augmentation part       14.9389971 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.239165      0.000000     -0.452692 electrons x Angstroem
 Tr[quadrupol]     -4971.908486

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.007685 eV
 added-field ion interaction         13.083663 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.31532E+01    rms(broyden)= 0.31532E+01
  rms(prec ) = 0.31658E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5173
  1.5173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       285.90297454
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -815802.95350220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1674.82211017
  PAW double counting   =     24062.23086251   -24156.43750819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5973.25619771
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -970.78485896 eV

  energy without entropy =     -970.78485896  energy(sigma->0) =     -970.78485896


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




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


    POTLOK:  cpu time      1.6469: real time      1.6551
    SETDIJ:  cpu time      0.0278: real time      0.0279
     EDDAV:  cpu time    650.8689: real time    656.4488
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time     11.9334: real time     12.0098
    MIXING:  cpu time      0.0536: real time      0.0539
    --------------------------------------------
      LOOP:  cpu time    664.5322: real time    670.1972

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) : 0.1584654E+02  (-0.7062873E+01)
 number of electron     480.0000002 magnetization 
 augmentation part       14.4673444 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.524681      0.000000     -0.993117 electrons x Angstroem
 Tr[quadrupol]     -4972.879791

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.036984 eV
 added-field ion interaction         28.702960 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14320E+01    rms(broyden)= 0.14320E+01
  rms(prec ) = 0.14460E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4420
  0.9592  1.9248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       301.49297115
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816233.95818900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1704.77282735
  PAW double counting   =     34883.23918707   -34983.23596173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5566.15556047
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.93832374 eV

  energy without entropy =     -954.93832374  energy(sigma->0) =     -954.93832374


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




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


    POTLOK:  cpu time      1.6493: real time      1.6575
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time    612.2318: real time    617.4904
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9936: real time     12.0808
    MIXING:  cpu time      0.0559: real time      0.0562
    --------------------------------------------
      LOOP:  cpu time    625.9436: real time    631.2979

 eigenvalue-minimisations  :  6608
 total energy-change (2. order) :-0.1790276E+01  (-0.7655677E+00)
 number of electron     480.0000002 magnetization 
 augmentation part       13.9826497 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.791725      0.000000     -1.498579 electrons x Angstroem
 Tr[quadrupol]     -4975.715239

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.084213 eV
 added-field ion interaction         43.311785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25004E+01    rms(broyden)= 0.25004E+01
  rms(prec ) = 0.29235E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0058
  1.9000  0.9567  0.1606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       316.05456826
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816320.04208392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.87845785
  PAW double counting   =     40652.49348702   -40753.42267905
  entropy T*S    EENTRO =        -0.01826775
  eigenvalues    EBANDS =     -5501.57848390
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -956.72859959 eV

  energy without entropy =     -956.71033184  energy(sigma->0) =     -956.71946571


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




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


    POTLOK:  cpu time      1.6194: real time      1.6299
    SETDIJ:  cpu time      0.0609: real time      0.0611
     EDDAV:  cpu time    630.2010: real time    635.4368
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     11.9148: real time     12.0139
    MIXING:  cpu time      0.0599: real time      0.0602
    --------------------------------------------
      LOOP:  cpu time    643.8566: real time    649.2026

 eigenvalue-minimisations  :  6848
 total energy-change (2. order) : 0.2456249E+01  (-0.1997502E+01)
 number of electron     480.0000002 magnetization 
 augmentation part       14.1683606 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.590547      0.000000     -1.117788 electrons x Angstroem
 Tr[quadrupol]     -4975.114268

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.046853 eV
 added-field ion interaction         32.306191 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.55161E+00    rms(broyden)= 0.55160E+00
  rms(prec ) = 0.58178E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0961
  2.0741  1.3452  0.8523  0.1129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       305.08633455
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816311.74549698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.13724862
  PAW double counting   =     40670.65120149   -40771.46600544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5495.84203478
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.27235063 eV

  energy without entropy =     -954.27235063  energy(sigma->0) =     -954.27235063


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




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


    POTLOK:  cpu time      1.6021: real time      1.6120
    SETDIJ:  cpu time      0.0751: real time      0.0753
     EDDAV:  cpu time    615.0803: real time    620.0982
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     11.8771: real time     11.9573
    MIXING:  cpu time      0.0782: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time    628.7133: real time    633.8219

 eigenvalue-minimisations  :  6624
 total energy-change (2. order) : 0.1100902E+00  (-0.1272121E+00)
 number of electron     480.0000002 magnetization 
 augmentation part       14.1627492 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.625028      0.000000     -1.183055 electrons x Angstroem
 Tr[quadrupol]     -4976.156447

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.052484 eV
 added-field ion interaction         34.192525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.29451E+00    rms(broyden)= 0.29451E+00
  rms(prec ) = 0.34754E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1350
  2.2502  1.4458  0.9321  0.9321  0.1150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       306.96703719
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816306.67569210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.06220614
  PAW double counting   =     42690.27386215   -42790.54818080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5503.14789492
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.16226043 eV

  energy without entropy =     -954.16226043  energy(sigma->0) =     -954.16226043


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




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


    POTLOK:  cpu time      1.6368: real time      1.6453
    SETDIJ:  cpu time      0.0200: real time      0.0200
     EDDAV:  cpu time    639.8796: real time    644.9628
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     11.9260: real time     12.0017
    MIXING:  cpu time      0.0577: real time      0.0581
    --------------------------------------------
      LOOP:  cpu time    653.5207: real time    658.6885

 eigenvalue-minimisations  :  6920
 total energy-change (2. order) : 0.3161628E+00  (-0.1569588E-01)
 number of electron     480.0000002 magnetization 
 augmentation part       14.1662696 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.675159      0.000000     -1.277943 electrons x Angstroem
 Tr[quadrupol]     -4977.234727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.061241 eV
 added-field ion interaction         36.934982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26866E+00    rms(broyden)= 0.26866E+00
  rms(prec ) = 0.32521E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1619
  2.2320  1.6010  1.2245  0.9725  0.8265  0.1149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       309.70073741
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816315.99067754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.42033426
  PAW double counting   =     43291.06543306   -43391.11662691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5496.83169980
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.84609762 eV

  energy without entropy =     -953.84609762  energy(sigma->0) =     -953.84609762


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




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


    POTLOK:  cpu time      1.6169: real time      1.6252
    SETDIJ:  cpu time      0.0438: real time      0.0440
     EDDAV:  cpu time    639.1539: real time    644.4673
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time     11.8303: real time     11.9310
    MIXING:  cpu time      0.0626: real time      0.0629
    --------------------------------------------
      LOOP:  cpu time    652.7082: real time    658.1309

 eigenvalue-minimisations  :  6976
 total energy-change (2. order) : 0.3976643E+00  (-0.3512753E-02)
 number of electron     480.0000002 magnetization 
 augmentation part       14.1694927 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.725673      0.000000     -1.373555 electrons x Angstroem
 Tr[quadrupol]     -4978.327333

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.070747 eV
 added-field ion interaction         39.698329 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24438E+00    rms(broyden)= 0.24438E+00
  rms(prec ) = 0.30451E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2181
  2.2128  2.0497  1.3551  1.0532  0.8704  0.8704  0.1149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       312.45457762
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816325.55115732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.59069475
  PAW double counting   =     43312.54879337   -43412.49491945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -5489.90282419
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.44843332 eV

  energy without entropy =     -953.44843332  energy(sigma->0) =     -953.44843332


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




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


    POTLOK:  cpu time      1.6361: real time      1.6449
    SETDIJ:  cpu time      0.0289: real time      0.0290
     EDDAV:  cpu time    699.7628: real time    705.4940
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9883: real time     12.0826
    MIXING:  cpu time      0.0645: real time      0.0648
    --------------------------------------------
      LOOP:  cpu time    713.4817: real time    719.3165

 eigenvalue-minimisations  :  7728
 total energy-change (2. order) : 0.1472192E+00  (-0.2047733E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0811832 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.788001      0.000000     -1.491530 electrons x Angstroem
 Tr[quadrupol]     -4979.521200

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083422 eV
 added-field ion interaction         43.108036 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68483E+00    rms(broyden)= 0.68483E+00
  rms(prec ) = 0.74005E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0660
  2.2123  2.0508  1.3544  1.0534  0.8708  0.8708  0.1149  0.0006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       315.85161014
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.79450683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.76137146
  PAW double counting   =     43321.47236397   -43421.36887318
  entropy T*S    EENTRO =        -0.00715408
  eigenvalues    EBANDS =     -5483.12242754
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.30121417 eV

  energy without entropy =     -953.29406009  energy(sigma->0) =     -953.29763713


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




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


    POTLOK:  cpu time      1.6026: real time      1.6109
    SETDIJ:  cpu time      0.0620: real time      0.0621
     EDDAV:  cpu time    594.1749: real time    599.3712
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9608: real time     12.0380
    MIXING:  cpu time      0.0690: real time      0.0693
    --------------------------------------------
      LOOP:  cpu time    607.8704: real time    613.1527

 eigenvalue-minimisations  :  6360
 total energy-change (2. order) : 0.1295272E+00  (-0.2202811E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0852940 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.785481      0.000000     -1.486760 electrons x Angstroem
 Tr[quadrupol]     -4979.508214

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082889 eV
 added-field ion interaction         42.970170 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64542E+00    rms(broyden)= 0.64542E+00
  rms(prec ) = 0.70245E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9535
  2.2052  2.0591  1.3493  1.0556  0.8720  0.8720  0.1149  0.0266  0.0266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       315.71427667
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.61438389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.75352552
  PAW double counting   =     43320.28216730   -43420.17582175
  entropy T*S    EENTRO =        -0.00805003
  eigenvalues    EBANDS =     -5483.02980271
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.17168698 eV

  energy without entropy =     -953.16363695  energy(sigma->0) =     -953.16766197


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




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


    POTLOK:  cpu time      1.6050: real time      1.6131
    SETDIJ:  cpu time      0.0582: real time      0.0583
     EDDAV:  cpu time    723.7920: real time    730.7145
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9848: real time     12.0718
    MIXING:  cpu time      0.0810: real time      0.0813
    --------------------------------------------
      LOOP:  cpu time    737.5220: real time    744.5402

 eigenvalue-minimisations  :  8096
 total energy-change (2. order) : 0.6453210E-01  (-0.1566053E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0975990 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.782834      0.000000     -1.481751 electrons x Angstroem
 Tr[quadrupol]     -4979.488916

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082332 eV
 added-field ion interaction         42.825404 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57268E+00    rms(broyden)= 0.57268E+00
  rms(prec ) = 0.61136E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8765
  2.1799  2.0847  1.3415  1.0613  0.8702  0.8702  0.1149  0.0905  0.0905  0.0612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       315.57006827
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.31758020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.74031479
  PAW double counting   =     43317.75958499   -43417.65223295
  entropy T*S    EENTRO =        -0.01094675
  eigenvalues    EBANDS =     -5483.10276494
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.10715488 eV

  energy without entropy =     -953.09620813  energy(sigma->0) =     -953.10168151


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




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


    POTLOK:  cpu time      1.6090: real time      1.6173
    SETDIJ:  cpu time      0.0455: real time      0.0456
     EDDAV:  cpu time    626.3393: real time    631.5936
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     11.9506: real time     12.0318
    MIXING:  cpu time      0.0735: real time      0.0738
    --------------------------------------------
      LOOP:  cpu time    640.0197: real time    645.3639

 eigenvalue-minimisations  :  6784
 total energy-change (2. order) : 0.3100490E-01  (-0.1431398E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1118130 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.781628      0.000000     -1.479466 electrons x Angstroem
 Tr[quadrupol]     -4979.487725

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.082078 eV
 added-field ion interaction         42.759383 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.47431E+00    rms(broyden)= 0.47431E+00
  rms(prec ) = 0.49650E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8522
  2.1293  2.1293  1.3490  1.0683  0.8442  0.8442  0.2992  0.2992  0.1149  0.1484
  0.1484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       315.50430067
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.17932254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.72982547
  PAW double counting   =     43314.74251334   -43414.63507384
  entropy T*S    EENTRO =        -0.01341959
  eigenvalues    EBANDS =     -5483.13137539
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.07614998 eV

  energy without entropy =     -953.06273039  energy(sigma->0) =     -953.06944019


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




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


    POTLOK:  cpu time      1.6042: real time      1.6138
    SETDIJ:  cpu time      0.0805: real time      0.0807
     EDDAV:  cpu time    721.3410: real time    727.0921
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time     12.0045: real time     12.0789
    MIXING:  cpu time      0.0759: real time      0.0763
    --------------------------------------------
      LOOP:  cpu time    735.1073: real time    740.9430

 eigenvalue-minimisations  :  8072
 total energy-change (2. order) : 0.6025038E-01  (-0.4264799E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1025003 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.788849      0.000000     -1.493136 electrons x Angstroem
 Tr[quadrupol]     -4979.651847

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.083602 eV
 added-field ion interaction         43.154455 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.50086E+00    rms(broyden)= 0.50086E+00
  rms(prec ) = 0.53328E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8689
  2.1200  2.1200  1.3399  1.0967  0.8170  0.8170  0.7628  0.7628  0.1149  0.1655
  0.1553  0.1553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       315.89784891
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.37704624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.73405521
  PAW double counting   =     43309.92035671   -43409.81320258
  entropy T*S    EENTRO =        -0.01389213
  eigenvalues    EBANDS =     -5482.27042138
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -953.01589960 eV

  energy without entropy =     -953.00200747  energy(sigma->0) =     -953.00895354


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




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


    POTLOK:  cpu time      1.6638: real time      1.6757
    SETDIJ:  cpu time      0.0603: real time      0.0605
     EDDAV:  cpu time    645.1046: real time    650.2234
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9212: real time     12.0181
    MIXING:  cpu time      0.0730: real time      0.0735
    --------------------------------------------
      LOOP:  cpu time    658.8241: real time    664.0524

 eigenvalue-minimisations  :  7024
 total energy-change (2. order) : 0.1793068E+00  (-0.5937530E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1514247 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.796162      0.000000     -1.506977 electrons x Angstroem
 Tr[quadrupol]     -4979.908052

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.085159 eV
 added-field ion interaction         43.554488 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18885E+00    rms(broyden)= 0.18885E+00
  rms(prec ) = 0.21130E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8976
  2.1387  2.0408  1.0590  1.0590  1.2981  1.1900  0.7965  0.7390  0.7390  0.1149
  0.1760  0.1588  0.1588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       316.29632472
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816337.79156999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.71650695
  PAW double counting   =     43302.84111339   -43402.73011336
  entropy T*S    EENTRO =        -0.00870120
  eigenvalues    EBANDS =     -5481.06655526
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.83659285 eV

  energy without entropy =     -952.82789165  energy(sigma->0) =     -952.83224225


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




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


    POTLOK:  cpu time      1.5994: real time      1.6097
    SETDIJ:  cpu time      0.0535: real time      0.0537
     EDDAV:  cpu time    703.1153: real time    708.9553
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9971: real time     12.0728
    MIXING:  cpu time      0.0794: real time      0.0798
    --------------------------------------------
      LOOP:  cpu time    716.8459: real time    722.7724

 eigenvalue-minimisations  :  7800
 total energy-change (2. order) : 0.1036202E+00  (-0.4062571E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1123494 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.813099      0.000000     -1.539036 electrons x Angstroem
 Tr[quadrupol]     -4980.239983

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088821 eV
 added-field ion interaction         44.481058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30756E+00    rms(broyden)= 0.30756E+00
  rms(prec ) = 0.32963E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  2.1534  2.0154  1.0880  1.0880  1.3155  1.1758  0.7951  0.7167  0.7167  0.1149
  0.1770  0.1591  0.1591  0.0641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       317.21923277
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816339.99460113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.72849351
  PAW double counting   =     43301.33461796   -43401.21938008
  entropy T*S    EENTRO =        -0.01833351
  eigenvalues    EBANDS =     -5479.68940410
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.73297267 eV

  energy without entropy =     -952.71463917  energy(sigma->0) =     -952.72380592


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




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


    POTLOK:  cpu time      1.6108: real time      1.6188
    SETDIJ:  cpu time      0.0449: real time      0.0450
     EDDAV:  cpu time    602.7121: real time    607.5878
       DOS:  cpu time      0.0041: real time      0.0041
    CHARGE:  cpu time     11.9397: real time     12.0241
    MIXING:  cpu time      0.1065: real time      0.1070
    --------------------------------------------
      LOOP:  cpu time    616.4181: real time    621.3868

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) : 0.2466030E-01  (-0.7416433E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1252568 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.813651      0.000000     -1.540080 electrons x Angstroem
 Tr[quadrupol]     -4980.256048

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.088941 eV
 added-field ion interaction         44.511226 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.23788E+00    rms(broyden)= 0.23788E+00
  rms(prec ) = 0.24620E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8373
  2.1725  1.9405  1.2551  1.2551  1.2908  1.1878  0.8084  0.7295  0.7295  0.2922
  0.2922  0.1149  0.1748  0.1585  0.1585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       317.24928019
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816340.01320832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.72570008
  PAW double counting   =     43300.63492934   -43400.51812985
  entropy T*S    EENTRO =        -0.01693529
  eigenvalues    EBANDS =     -5479.67635042
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.70831237 eV

  energy without entropy =     -952.69137708  energy(sigma->0) =     -952.69984473


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




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


    POTLOK:  cpu time      1.6006: real time      1.6118
    SETDIJ:  cpu time      0.0552: real time      0.0553
     EDDAV:  cpu time    645.2126: real time    650.5438
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9971: real time     12.0789
    MIXING:  cpu time      0.0857: real time      0.0862
    --------------------------------------------
      LOOP:  cpu time    658.9525: real time    664.3773

 eigenvalue-minimisations  :  6960
 total energy-change (2. order) : 0.4140182E-01  (-0.1027524E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1361067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.816091      0.000000     -1.544699 electrons x Angstroem
 Tr[quadrupol]     -4980.289257

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089476 eV
 added-field ion interaction         44.644720 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16895E+00    rms(broyden)= 0.16895E+00
  rms(prec ) = 0.17380E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8276
  2.1439  1.9771  1.3584  1.3584  1.2663  1.2031  0.8150  0.7353  0.7353  0.4215
  0.4215  0.1149  0.1587  0.1587  0.1733  0.2008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       317.38224021
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816340.02438336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.71975952
  PAW double counting   =     43298.66836826   -43398.55032188
  entropy T*S    EENTRO =        -0.01418065
  eigenvalues    EBANDS =     -5479.75479455
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.66691055 eV

  energy without entropy =     -952.65272990  energy(sigma->0) =     -952.65982023


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




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


    POTLOK:  cpu time      1.6020: real time      1.6105
    SETDIJ:  cpu time      0.0811: real time      0.0813
     EDDAV:  cpu time    612.0621: real time    616.9978
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.2878: real time     12.3682
    MIXING:  cpu time      0.0929: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time    626.1271: real time    631.1525

 eigenvalue-minimisations  :  6564
 total energy-change (2. order) : 0.6227451E-02  (-0.1393198E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1356996 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.816842      0.000000     -1.546121 electrons x Angstroem
 Tr[quadrupol]     -4980.298567

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089641 eV
 added-field ion interaction         44.685832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16607E+00    rms(broyden)= 0.16607E+00
  rms(prec ) = 0.17070E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.0647  2.0647  1.3653  1.3653  1.2607  1.2167  0.8256  0.7220  0.7220  0.3856
  0.4084  0.4084  0.1149  0.1587  0.1587  0.2777  0.1742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       317.42318734
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816340.03939753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.71845168
  PAW double counting   =     43298.04669020   -43397.92814523
  entropy T*S    EENTRO =        -0.01435483
  eigenvalues    EBANDS =     -5479.77351663
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.66068310 eV

  energy without entropy =     -952.64632827  energy(sigma->0) =     -952.65350568


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




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


    POTLOK:  cpu time      1.5992: real time      1.6317
    SETDIJ:  cpu time      0.0636: real time      0.0638
     EDDAV:  cpu time    586.5259: real time    591.1872
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9936: real time     12.1500
    MIXING:  cpu time      0.0920: real time      0.0925
    --------------------------------------------
      LOOP:  cpu time    600.2756: real time    605.1265

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.9226307E-02  (-0.2338339E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1361388 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.817896      0.000000     -1.548115 electrons x Angstroem
 Tr[quadrupol]     -4980.369514

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.089872 eV
 added-field ion interaction         44.743446 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16141E+00    rms(broyden)= 0.16141E+00
  rms(prec ) = 0.16590E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9432
  2.2224  2.2224  2.1138  2.1138  1.2760  1.2760  0.8243  0.8243  0.8334  0.7102
  0.7102  0.5455  0.3493  0.3493  0.1149  0.1587  0.1587  0.1743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       317.48056982
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816340.65682545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.71911780
  PAW double counting   =     43295.29301279   -43395.17392655
  entropy T*S    EENTRO =        -0.01456195
  eigenvalues    EBANDS =     -5479.20524514
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.65145679 eV

  energy without entropy =     -952.63689484  energy(sigma->0) =     -952.64417582


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




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


    POTLOK:  cpu time      1.6002: real time      1.6105
    SETDIJ:  cpu time      0.0761: real time      0.0763
     EDDAV:  cpu time    731.2677: real time    737.3041
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0024: real time     12.0835
    MIXING:  cpu time      0.0967: real time      0.0971
    --------------------------------------------
      LOOP:  cpu time    745.0444: real time    751.1728

 eigenvalue-minimisations  :  8152
 total energy-change (2. order) :-0.1089883E+00  (-0.2978771E-01)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0744119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.848089      0.000000     -1.605265 electrons x Angstroem
 Tr[quadrupol]     -4980.690464

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096630 eV
 added-field ion interaction         46.395188 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38150E+00    rms(broyden)= 0.38150E+00
  rms(prec ) = 0.46670E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8938
  2.2207  2.2207  2.1150  2.1150  1.2761  1.2761  0.8255  0.8255  0.8336  0.7107
  0.7107  0.5453  0.3494  0.3494  0.1149  0.1587  0.1587  0.1743  0.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.12555433
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816341.68522737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.72101602
  PAW double counting   =     43289.96974933   -43389.83063013
  entropy T*S    EENTRO =        -0.01342990
  eigenvalues    EBANDS =     -5479.95387929
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.76044511 eV

  energy without entropy =     -952.74701521  energy(sigma->0) =     -952.75373016


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




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


    POTLOK:  cpu time      1.6049: real time      1.6144
    SETDIJ:  cpu time      0.0428: real time      0.0430
     EDDAV:  cpu time    594.2398: real time    598.9723
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time     12.0111: real time     12.1022
    MIXING:  cpu time      0.1094: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time    608.0161: real time    612.8501

 eigenvalue-minimisations  :  6320
 total energy-change (2. order) : 0.7756078E-02  (-0.9828552E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0760002 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.847961      0.000000     -1.605023 electrons x Angstroem
 Tr[quadrupol]     -4980.689945

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096601 eV
 added-field ion interaction         46.388202 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36397E+00    rms(broyden)= 0.36397E+00
  rms(prec ) = 0.45095E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8526
  2.2089  2.2089  2.1154  2.1154  1.2779  1.2779  0.8212  0.8212  0.8331  0.7095
  0.7095  0.5524  0.3482  0.3482  0.1149  0.1587  0.1587  0.1743  0.0587  0.0395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.11859687
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816341.62963931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.71883389
  PAW double counting   =     43289.90204285   -43389.76187232
  entropy T*S    EENTRO =        -0.01328572
  eigenvalues    EBANDS =     -5479.99376720
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.75268903 eV

  energy without entropy =     -952.73940331  energy(sigma->0) =     -952.74604617


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




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


    POTLOK:  cpu time      1.6411: real time      1.6516
    SETDIJ:  cpu time      0.0472: real time      0.0473
     EDDAV:  cpu time    696.1641: real time    701.8084
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9728: real time     12.0635
    MIXING:  cpu time      0.1019: real time      0.1026
    --------------------------------------------
      LOOP:  cpu time    709.9283: real time    715.6746

 eigenvalue-minimisations  :  7748
 total energy-change (2. order) :-0.2926437E-02  (-0.7137710E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0759587 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.848060      0.000000     -1.605209 electrons x Angstroem
 Tr[quadrupol]     -4980.697270

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096623 eV
 added-field ion interaction         46.393590 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37295E+00    rms(broyden)= 0.37295E+00
  rms(prec ) = 0.45897E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8302
  2.1828  2.1828  2.1205  2.1205  1.2852  1.2852  0.8234  0.8234  0.8293  0.7120
  0.7120  0.5417  0.3477  0.3477  0.1587  0.1587  0.1149  0.1743  0.2016  0.2016
  0.1097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.12396283
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816341.69225068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.71875062
  PAW double counting   =     43289.66589996   -43389.52575803
  entropy T*S    EENTRO =        -0.01341609
  eigenvalues    EBANDS =     -5479.93920599
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.75561547 eV

  energy without entropy =     -952.74219938  energy(sigma->0) =     -952.74890743


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




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


    POTLOK:  cpu time      1.6010: real time      1.6110
    SETDIJ:  cpu time      0.0523: real time      0.0525
     EDDAV:  cpu time    648.2516: real time    653.5889
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0153: real time     12.1145
    MIXING:  cpu time      0.1100: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    662.0314: real time    667.4787

 eigenvalue-minimisations  :  7000
 total energy-change (2. order) :-0.2124382E-01  (-0.9433377E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0746793 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.849767      0.000000     -1.608440 electrons x Angstroem
 Tr[quadrupol]     -4980.716078

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097012 eV
 added-field ion interaction         46.486962 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38831E+00    rms(broyden)= 0.38831E+00
  rms(prec ) = 0.47528E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8381
  2.3835  2.3835  2.1139  2.1139  1.2875  1.2875  0.8314  0.8314  0.8281  0.7056
  0.7056  0.5784  0.4078  0.4078  0.3406  0.3406  0.1149  0.1587  0.1587  0.1743
  0.1421  0.1421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.21694559
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816341.75185675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.71770628
  PAW double counting   =     43289.39398153   -43389.25233947
  entropy T*S    EENTRO =        -0.01333233
  eigenvalues    EBANDS =     -5479.99436603
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.77685929 eV

  energy without entropy =     -952.76352696  energy(sigma->0) =     -952.77019313


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




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


    POTLOK:  cpu time      1.6035: real time      1.6165
    SETDIJ:  cpu time      0.0529: real time      0.0531
     EDDAV:  cpu time    718.5805: real time    724.3885
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9507: real time     12.0674
    MIXING:  cpu time      0.1159: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time    732.3048: real time    738.2432

 eigenvalue-minimisations  :  8040
 total energy-change (2. order) :-0.1294397E+00  (-0.9060149E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0440300 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.857766      0.000000     -1.623581 electrons x Angstroem
 Tr[quadrupol]     -4980.735681

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098848 eV
 added-field ion interaction         46.924577 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67902E+00    rms(broyden)= 0.67902E+00
  rms(prec ) = 0.82258E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.3619  2.3619  2.1153  2.1153  1.2894  1.2894  0.8286  0.8286  0.8278  0.7103
  0.7103  0.5736  0.3965  0.3965  0.3410  0.3410  0.1587  0.1587  0.1149  0.1743
  0.1355  0.1355  0.0156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.65272524
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816341.14536462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70624391
  PAW double counting   =     43288.77216533   -43388.62214418
  entropy T*S    EENTRO =        -0.02080127
  eigenvalues    EBANDS =     -5481.15552526
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.90629895 eV

  energy without entropy =     -952.88549767  energy(sigma->0) =     -952.89589831


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




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


    POTLOK:  cpu time      1.6040: real time      1.6126
    SETDIJ:  cpu time      0.0545: real time      0.0546
     EDDAV:  cpu time    575.8987: real time    580.5517
       DOS:  cpu time      0.0220: real time      0.0221
    CHARGE:  cpu time     12.0267: real time     12.1028
    MIXING:  cpu time      0.1187: real time      0.1193
    --------------------------------------------
      LOOP:  cpu time    589.7246: real time    594.4630

 eigenvalue-minimisations  :  6088
 total energy-change (2. order) : 0.8289129E-04  (-0.8749400E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0446289 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.857763      0.000000     -1.623575 electrons x Angstroem
 Tr[quadrupol]     -4980.735735

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098847 eV
 added-field ion interaction         46.924402 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.67914E+00    rms(broyden)= 0.67914E+00
  rms(prec ) = 0.82254E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.3634  2.3634  2.1137  2.1137  1.2879  1.2879  0.8246  0.8246  0.8282  0.7151
  0.7151  0.5680  0.4000  0.4000  0.3413  0.3413  0.1587  0.1587  0.1149  0.1743
  0.1380  0.1380  0.0199  0.0095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.65255133
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816341.14753108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70641702
  PAW double counting   =     43288.77399416   -43388.62397959
  entropy T*S    EENTRO =        -0.02080696
  eigenvalues    EBANDS =     -5481.15326283
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.90621605 eV

  energy without entropy =     -952.88540909  energy(sigma->0) =     -952.89581257


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




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


    POTLOK:  cpu time      1.6485: real time      1.6577
    SETDIJ:  cpu time      0.0172: real time      0.0173
     EDDAV:  cpu time    599.3209: real time    604.3340
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9951: real time     12.0706
    MIXING:  cpu time      0.1316: real time      0.1322
    --------------------------------------------
      LOOP:  cpu time    613.1144: real time    618.2130

 eigenvalue-minimisations  :  6424
 total energy-change (2. order) :-0.3368059E-02  (-0.6369645E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0435249 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.857840      0.000000     -1.623721 electrons x Angstroem
 Tr[quadrupol]     -4980.738085

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098865 eV
 added-field ion interaction         46.928622 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.69216E+00    rms(broyden)= 0.69216E+00
  rms(prec ) = 0.83773E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7543
  2.3764  2.3764  2.1028  2.1028  1.2841  1.2841  0.8177  0.8177  0.8274  0.7249
  0.7249  0.5619  0.5088  0.5088  0.3463  0.3463  0.1587  0.1587  0.1743  0.1149
  0.1475  0.1475  0.0621  0.0621  0.1202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.65675386
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816341.14199991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70529682
  PAW double counting   =     43288.74590315   -43388.59562212
  entropy T*S    EENTRO =        -0.02072247
  eigenvalues    EBANDS =     -5481.16559533
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.90958411 eV

  energy without entropy =     -952.88886164  energy(sigma->0) =     -952.89922288


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




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


    POTLOK:  cpu time      1.5962: real time      1.6048
    SETDIJ:  cpu time      0.0527: real time      0.0528
     EDDAV:  cpu time    653.0971: real time    658.5428
       DOS:  cpu time      0.0210: real time      0.0210
    CHARGE:  cpu time     12.0389: real time     12.1142
    MIXING:  cpu time      0.1284: real time      0.1290
    --------------------------------------------
      LOOP:  cpu time    666.9342: real time    672.4647

 eigenvalue-minimisations  :  7144
 total energy-change (2. order) :-0.3632771E-01  (-0.1612698E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0336117 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.858497      0.000000     -1.624965 electrons x Angstroem
 Tr[quadrupol]     -4980.725645

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099016 eV
 added-field ion interaction         46.964575 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80462E+00    rms(broyden)= 0.80462E+00
  rms(prec ) = 0.96685E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7305
  2.3697  2.3697  2.0984  2.0984  1.2833  1.2833  0.8127  0.8127  0.8270  0.7317
  0.7317  0.5311  0.5311  0.5514  0.3504  0.3504  0.1587  0.1587  0.1743  0.1149
  0.1549  0.1549  0.0573  0.0573  0.1147  0.1147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.69255448
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816340.89188152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70091667
  PAW double counting   =     43288.48835598   -43388.33699712
  entropy T*S    EENTRO =        -0.01927794
  eigenvalues    EBANDS =     -5481.48598427
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.94591182 eV

  energy without entropy =     -952.92663388  energy(sigma->0) =     -952.93627285


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




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


    POTLOK:  cpu time      1.6069: real time      1.6160
    SETDIJ:  cpu time      0.0536: real time      0.0538
     EDDAV:  cpu time    526.6002: real time    531.0221
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9726: real time     12.0571
    MIXING:  cpu time      0.1355: real time      0.1363
    --------------------------------------------
      LOOP:  cpu time    540.3699: real time    544.8864

 eigenvalue-minimisations  :  5376
 total energy-change (2. order) : 0.8839897E-02  (-0.1273381E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0368803 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.858109      0.000000     -1.624230 electrons x Angstroem
 Tr[quadrupol]     -4980.718040

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098927 eV
 added-field ion interaction         46.943336 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77930E+00    rms(broyden)= 0.77930E+00
  rms(prec ) = 0.93444E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7457
  2.3391  2.3391  2.0767  2.0767  1.2851  1.2851  0.7738  0.7738  0.8153  0.8153
  0.8246  0.7549  0.7549  0.5411  0.4174  0.4174  0.3190  0.3190  0.1587  0.1587
  0.1149  0.1743  0.1892  0.1503  0.1503  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.67140562
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816340.86780869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70282858
  PAW double counting   =     43289.00789825   -43388.85728520
  entropy T*S    EENTRO =        -0.02010551
  eigenvalues    EBANDS =     -5481.48040687
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.93707192 eV

  energy without entropy =     -952.91696641  energy(sigma->0) =     -952.92701917


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




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


    POTLOK:  cpu time      1.6159: real time      1.6268
    SETDIJ:  cpu time      0.0261: real time      0.0262
     EDDAV:  cpu time    660.2910: real time    665.6204
       DOS:  cpu time      0.0199: real time      0.0200
    CHARGE:  cpu time     12.1739: real time     12.2858
    MIXING:  cpu time      0.1513: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time    674.2781: real time    679.7371

 eigenvalue-minimisations  :  7232
 total energy-change (2. order) : 0.4173833E-01  (-0.5153237E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0525807 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.857386      0.000000     -1.622862 electrons x Angstroem
 Tr[quadrupol]     -4980.679922

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098760 eV
 added-field ion interaction         46.903785 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62584E+00    rms(broyden)= 0.62584E+00
  rms(prec ) = 0.74725E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.7329  2.7329  2.0965  2.0965  1.2644  1.2644  1.0364  1.0364  0.8180  0.7826
  0.7826  0.6703  0.6703  0.6562  0.5480  0.5480  0.3227  0.3227  0.3206  0.1587
  0.1587  0.1149  0.1743  0.2130  0.1554  0.1554  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.63202103
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816340.55938496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.70780822
  PAW double counting   =     43291.37510938   -43391.22601750
  entropy T*S    EENTRO =        -0.02093809
  eigenvalues    EBANDS =     -5481.71033357
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.89533359 eV

  energy without entropy =     -952.87439551  energy(sigma->0) =     -952.88486455


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




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


    POTLOK:  cpu time      1.6118: real time      1.6298
    SETDIJ:  cpu time      0.0230: real time      0.0231
     EDDAV:  cpu time    585.9490: real time    590.8916
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.7369: real time     12.1373
    MIXING:  cpu time      0.1490: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time    599.4708: real time    604.8328

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.5817668E-01  (-0.3462739E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0700451 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.856928      0.000000     -1.621995 electrons x Angstroem
 Tr[quadrupol]     -4980.488376

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098654 eV
 added-field ion interaction         46.878740 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46457E+00    rms(broyden)= 0.46457E+00
  rms(prec ) = 0.55028E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.8832  2.8832  2.0983  2.0983  1.2205  1.2205  1.2772  1.2772  0.9010  0.9010
  0.8321  0.6331  0.6331  0.6883  0.6883  0.5280  0.5280  0.3153  0.3153  0.3383
  0.1587  0.1587  0.1149  0.1743  0.2126  0.1537  0.1537  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.60708176
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816338.12826469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.68269957
  PAW double counting   =     43289.32877723   -43389.17516669
  entropy T*S    EENTRO =        -0.01475435
  eigenvalues    EBANDS =     -5484.04393166
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.83715691 eV

  energy without entropy =     -952.82240256  energy(sigma->0) =     -952.82977974


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




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


    POTLOK:  cpu time      1.6021: real time      1.6123
    SETDIJ:  cpu time      0.0606: real time      0.0608
     EDDAV:  cpu time    682.1973: real time    687.7743
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0456: real time     12.1248
    MIXING:  cpu time      0.1721: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time    696.0789: real time    701.7464

 eigenvalue-minimisations  :  7480
 total energy-change (2. order) : 0.8602394E-01  (-0.1982918E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0747067 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.853744      0.000000     -1.615968 electrons x Angstroem
 Tr[quadrupol]     -4980.377401

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097923 eV
 added-field ion interaction         46.704525 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37939E+00    rms(broyden)= 0.37939E+00
  rms(prec ) = 0.46242E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.9300  2.9300  2.1302  2.1302  1.4294  1.4294  1.2895  1.2895  0.6521  0.6521
  0.8334  0.7458  0.7458  0.6853  0.6853  0.4998  0.4998  0.4067  0.4067  0.3161
  0.3161  0.1587  0.1587  0.1149  0.1743  0.2103  0.1539  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.43359853
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.69758389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.66602358
  PAW double counting   =     43288.18290549   -43388.02940421
  entropy T*S    EENTRO =        -0.01360963
  eigenvalues    EBANDS =     -5485.19946473
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.75113298 eV

  energy without entropy =     -952.73752334  energy(sigma->0) =     -952.74432816


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




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


    POTLOK:  cpu time      1.5924: real time      1.6011
    SETDIJ:  cpu time      0.0501: real time      0.0502
     EDDAV:  cpu time    616.8486: real time    621.9030
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9547: real time     12.0422
    MIXING:  cpu time      0.1595: real time      0.1605
    --------------------------------------------
      LOOP:  cpu time    630.6065: real time    635.7582

 eigenvalue-minimisations  :  6664
 total energy-change (2. order) : 0.2650636E-01  (-0.4808917E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0760050 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.852023      0.000000     -1.612712 electrons x Angstroem
 Tr[quadrupol]     -4980.321638

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097528 eV
 added-field ion interaction         46.610424 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36672E+00    rms(broyden)= 0.36672E+00
  rms(prec ) = 0.44899E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.9240  2.9240  2.1356  2.1356  1.4133  1.4133  1.2914  1.2914  0.8331  0.7741
  0.7741  0.6525  0.6525  0.6746  0.6746  0.5093  0.5093  0.4043  0.4043  0.3161
  0.3161  0.1587  0.1587  0.1149  0.0976  0.1743  0.2108  0.1539  0.1539  0.0545
  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.33989114
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.82278084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.64719958
  PAW double counting   =     43285.64201174   -43385.48658929
  entropy T*S    EENTRO =        -0.01310493
  eigenvalues    EBANDS =     -5485.93765591
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.72462661 eV

  energy without entropy =     -952.71152168  energy(sigma->0) =     -952.71807415


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




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


    POTLOK:  cpu time      1.6019: real time      1.6124
    SETDIJ:  cpu time      0.0645: real time      0.0647
     EDDAV:  cpu time    604.7152: real time    609.9805
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9929: real time     12.0925
    MIXING:  cpu time      0.1619: real time      0.1629
    --------------------------------------------
      LOOP:  cpu time    618.5377: real time    623.9143

 eigenvalue-minimisations  :  6456
 total energy-change (2. order) : 0.1302549E-01  (-0.6014422E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0760753 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.850985      0.000000     -1.610746 electrons x Angstroem
 Tr[quadrupol]     -4980.305747

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097291 eV
 added-field ion interaction         46.553603 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36375E+00    rms(broyden)= 0.36375E+00
  rms(prec ) = 0.44639E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.8803  2.8803  2.1197  2.1197  1.4801  1.4801  1.2791  1.2791  0.6954  0.6954
  0.8500  0.8500  0.8370  0.6138  0.6138  0.6650  0.6650  0.5321  0.5321  0.4966
  0.3163  0.3163  0.3390  0.1587  0.1587  0.1149  0.1743  0.2117  0.1539  0.1539
  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.28330814
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.63379812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.64274555
  PAW double counting   =     43285.25341024   -43385.09789800
  entropy T*S    EENTRO =        -0.01305819
  eigenvalues    EBANDS =     -5486.05271265
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.71160112 eV

  energy without entropy =     -952.69854294  energy(sigma->0) =     -952.70507203


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




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


    POTLOK:  cpu time      1.6021: real time      1.6125
    SETDIJ:  cpu time      0.0559: real time      0.0561
     EDDAV:  cpu time    688.9615: real time    694.7764
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9429: real time     12.0280
    MIXING:  cpu time      0.1741: real time      0.1750
    --------------------------------------------
      LOOP:  cpu time    702.7378: real time    708.6492

 eigenvalue-minimisations  :  7608
 total energy-change (2. order) : 0.4512161E-01  (-0.8171790E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0768817 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.847320      0.000000     -1.603809 electrons x Angstroem
 Tr[quadrupol]     -4980.257555

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096455 eV
 added-field ion interaction         46.353118 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.37280E+00    rms(broyden)= 0.37280E+00
  rms(prec ) = 0.45402E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8404
  3.0213  3.0213  2.0118  2.0118  1.6158  1.6158  1.5532  1.0783  1.0133  1.0133
  0.8334  0.8334  0.7603  0.7603  0.8401  0.7284  0.7284  0.5199  0.5199  0.5288
  0.5288  0.3163  0.3163  0.3277  0.1587  0.1587  0.1149  0.1743  0.2118  0.1539
  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.08365917
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.05401758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.63115761
  PAW double counting   =     43284.72379229   -43384.56647316
  entropy T*S    EENTRO =        -0.01312662
  eigenvalues    EBANDS =     -5486.37787311
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.66647951 eV

  energy without entropy =     -952.65335289  energy(sigma->0) =     -952.65991620


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




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


    POTLOK:  cpu time      1.6054: real time      1.6143
    SETDIJ:  cpu time      0.0536: real time      0.0537
     EDDAV:  cpu time    703.4408: real time    709.5296
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0195: real time     12.1035
    MIXING:  cpu time      0.1896: real time      0.1906
    --------------------------------------------
      LOOP:  cpu time    717.3100: real time    723.4929

 eigenvalue-minimisations  :  7772
 total energy-change (2. order) : 0.8522436E-01  (-0.3572536E-01)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1548026 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.830862      0.000000     -1.572658 electrons x Angstroem
 Tr[quadrupol]     -4980.082056

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.092744 eV
 added-field ion interaction         45.452794 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.14848E+00    rms(broyden)= 0.14847E+00
  rms(prec ) = 0.18992E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8318
  2.7298  2.7298  2.1128  2.1128  1.8751  1.8751  1.8391  1.0550  0.9359  0.9359
  0.8188  0.8188  0.7394  0.7394  0.8515  0.7231  0.7231  0.5128  0.5128  0.5470
  0.5470  0.3163  0.3163  0.3397  0.3397  0.1587  0.1587  0.1149  0.1743  0.2118
  0.1539  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       318.18704555
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816333.32804984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.59817266
  PAW double counting   =     43282.88895572   -43382.72991612
  entropy T*S    EENTRO =        -0.00597467
  eigenvalues    EBANDS =     -5487.09789035
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.58125515 eV

  energy without entropy =     -952.57528048  energy(sigma->0) =     -952.57826782


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




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


    POTLOK:  cpu time      1.5959: real time      1.6050
    SETDIJ:  cpu time      0.0484: real time      0.0486
     EDDAV:  cpu time    607.4355: real time    612.3277
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9208: real time     12.0360
    MIXING:  cpu time      0.1930: real time      0.1942
    --------------------------------------------
      LOOP:  cpu time    621.1948: real time    626.2126

 eigenvalue-minimisations  :  6520
 total energy-change (2. order) :-0.3114994E-02  (-0.6455313E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1161471 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.837935      0.000000     -1.586044 electrons x Angstroem
 Tr[quadrupol]     -4980.188353

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094330 eV
 added-field ion interaction         45.839688 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24044E+00    rms(broyden)= 0.24044E+00
  rms(prec ) = 0.25600E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.8047  2.8047  2.0401  2.0401  2.0161  1.8074  1.8074  1.0644  0.9501  0.9501
  0.7373  0.7373  0.8026  0.8026  0.8446  0.7172  0.7172  0.5217  0.5217  0.5432
  0.4283  0.3515  0.3515  0.3165  0.3165  0.1587  0.1587  0.2893  0.1149  0.1743
  0.2118  0.1539  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       318.57235403
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816333.70179792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.59617748
  PAW double counting   =     43278.93349068   -43378.77068239
  entropy T*S    EENTRO =        -0.01771531
  eigenvalues    EBANDS =     -5487.10259862
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.58437015 eV

  energy without entropy =     -952.56665483  energy(sigma->0) =     -952.57551249


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




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


    POTLOK:  cpu time      1.5939: real time      1.6038
    SETDIJ:  cpu time      0.0544: real time      0.0546
     EDDAV:  cpu time    594.4599: real time    599.3325
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     12.0449: real time     12.1220
    MIXING:  cpu time      0.2009: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time    608.3553: real time    613.3159

 eigenvalue-minimisations  :  6256
 total energy-change (2. order) : 0.6937984E-02  (-0.3601999E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1279018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.838314      0.000000     -1.586763 electrons x Angstroem
 Tr[quadrupol]     -4980.220482

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094415 eV
 added-field ion interaction         45.860453 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16604E+00    rms(broyden)= 0.16604E+00
  rms(prec ) = 0.16960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8417
  2.9219  2.9219  2.0815  2.0815  1.8344  1.8344  1.4664  1.1903  1.1903  1.2166
  0.7509  0.7509  0.7719  0.7719  0.8303  0.7309  0.7309  0.7509  0.7509  0.5780
  0.5780  0.5136  0.5136  0.3619  0.3163  0.3163  0.3111  0.1587  0.1587  0.1149
  0.1743  0.2118  0.1539  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       318.59303376
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816333.95465495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.60075150
  PAW double counting   =     43279.96657852   -43379.80344869
  entropy T*S    EENTRO =        -0.01564077
  eigenvalues    EBANDS =     -5486.87045342
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.57743216 eV

  energy without entropy =     -952.56179139  energy(sigma->0) =     -952.56961178


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




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


    POTLOK:  cpu time      1.6072: real time      1.6153
    SETDIJ:  cpu time      0.0455: real time      0.0456
     EDDAV:  cpu time    684.7199: real time    690.2154
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9770: real time     12.0502
    MIXING:  cpu time      0.2031: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    698.5538: real time    704.1317

 eigenvalue-minimisations  :  7576
 total energy-change (2. order) :-0.4185063E-01  (-0.5225775E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0781863 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.846593      0.000000     -1.602434 electrons x Angstroem
 Tr[quadrupol]     -4980.395423

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096289 eV
 added-field ion interaction         46.313375 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42396E+00    rms(broyden)= 0.42396E+00
  rms(prec ) = 0.49629E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8262
  2.8533  2.8533  2.1663  2.1663  1.9288  1.9288  1.3614  1.3614  1.2552  1.2552
  0.7517  0.7517  0.7616  0.7616  0.8280  0.7452  0.7452  0.6245  0.6245  0.5143
  0.5143  0.5272  0.5272  0.4206  0.3163  0.3163  0.3237  0.1587  0.1587  0.1149
  0.1743  0.2118  0.1539  0.1539  0.0545  0.0545  0.1501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.04408217
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.43116789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.61506808
  PAW double counting   =     43280.90695160   -43380.74261522
  entropy T*S    EENTRO =        -0.01463331
  eigenvalues    EBANDS =     -5485.90337012
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.61928280 eV

  energy without entropy =     -952.60464949  energy(sigma->0) =     -952.61196614


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




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


    POTLOK:  cpu time      1.6207: real time      1.6289
    SETDIJ:  cpu time      0.0464: real time      0.0466
     EDDAV:  cpu time    573.7788: real time    578.3755
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0180: real time     12.0924
    MIXING:  cpu time      0.2395: real time      0.2406
    --------------------------------------------
      LOOP:  cpu time    587.7047: real time    592.3852

 eigenvalue-minimisations  :  6032
 total energy-change (2. order) : 0.2400654E-02  (-0.2115970E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0778102 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.847261      0.000000     -1.603698 electrons x Angstroem
 Tr[quadrupol]     -4980.453837

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096441 eV
 added-field ion interaction         46.349918 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40309E+00    rms(broyden)= 0.40309E+00
  rms(prec ) = 0.47908E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8531
  2.5859  2.5859  2.4091  2.4091  2.1587  2.1587  1.4429  1.4429  1.3544  1.3544
  0.7465  0.7465  0.8772  0.8772  0.7340  0.7340  0.8371  0.6387  0.6387  0.4965
  0.4965  0.5737  0.5737  0.5114  0.5114  0.3163  0.3163  0.3530  0.1587  0.1587
  0.3012  0.1149  0.1743  0.2118  0.1539  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.08047264
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.02285720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.61633740
  PAW double counting   =     43279.97862815   -43379.81504090
  entropy T*S    EENTRO =        -0.01441928
  eigenvalues    EBANDS =     -5485.34640486
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.61688214 eV

  energy without entropy =     -952.60246287  energy(sigma->0) =     -952.60967250


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




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


    POTLOK:  cpu time      1.6032: real time      1.6116
    SETDIJ:  cpu time      0.0675: real time      0.0677
     EDDAV:  cpu time    655.7186: real time    660.8721
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.1488: real time     12.2387
    MIXING:  cpu time      0.2134: real time      0.2144
    --------------------------------------------
      LOOP:  cpu time    669.7527: real time    675.0057

 eigenvalue-minimisations  :  7088
 total energy-change (2. order) : 0.5481392E-01  (-0.1703668E-01)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1416186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.839810      0.000000     -1.589595 electrons x Angstroem
 Tr[quadrupol]     -4980.406525

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.094752 eV
 added-field ion interaction         45.942294 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10616E+00    rms(broyden)= 0.10616E+00
  rms(prec ) = 0.11763E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8560
  2.6463  2.6463  2.4458  2.4458  2.2249  2.2249  1.4963  1.4963  1.3827  1.3827
  0.7463  0.7463  0.9025  0.9025  0.7349  0.7349  0.8431  0.6347  0.6347  0.4941
  0.4941  0.5146  0.5146  0.5313  0.5313  0.5120  0.3163  0.3163  0.3526  0.3000
  0.1587  0.1587  0.1149  0.1743  0.2118  0.1539  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       318.67453793
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.49099524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.60026456
  PAW double counting   =     43278.16455876   -43378.00136845
  entropy T*S    EENTRO =        -0.01168229
  eigenvalues    EBANDS =     -5485.40378539
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.56206822 eV

  energy without entropy =     -952.55038593  energy(sigma->0) =     -952.55622707


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




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


    POTLOK:  cpu time      1.6060: real time      1.6146
    SETDIJ:  cpu time      0.0549: real time      0.0554
     EDDAV:  cpu time    602.9543: real time    607.7215
       DOS:  cpu time      0.0042: real time      0.0042
    CHARGE:  cpu time     12.0131: real time     12.0941
    MIXING:  cpu time      0.2384: real time      0.2398
    --------------------------------------------
      LOOP:  cpu time    616.8709: real time    621.7295

 eigenvalue-minimisations  :  6448
 total energy-change (2. order) : 0.1963040E-02  (-0.3459441E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1453312 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.841505      0.000000     -1.592802 electrons x Angstroem
 Tr[quadrupol]     -4980.551727

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095135 eV
 added-field ion interaction         46.034987 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10823E+00    rms(broyden)= 0.10823E+00
  rms(prec ) = 0.12951E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8798
  2.9730  2.9730  2.4605  2.4605  2.0245  2.0245  1.7156  1.7156  1.4117  1.4117
  0.7435  0.7435  0.7296  0.7296  0.7971  0.7971  0.8306  0.8306  0.8365  0.4983
  0.4983  0.6392  0.6392  0.5828  0.5828  0.5104  0.5104  0.3163  0.3163  0.3528
  0.1587  0.1587  0.3005  0.1149  0.1743  0.2118  0.1539  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       318.76684786
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.62847194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.60218518
  PAW double counting   =     43277.17654709   -43377.01331099
  entropy T*S    EENTRO =        -0.01024591
  eigenvalues    EBANDS =     -5484.36005835
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.56010518 eV

  energy without entropy =     -952.54985927  energy(sigma->0) =     -952.55498222


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




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


    POTLOK:  cpu time      1.6120: real time      1.6217
    SETDIJ:  cpu time      0.0446: real time      0.0448
     EDDAV:  cpu time    639.7880: real time    644.9692
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9938: real time     12.0767
    MIXING:  cpu time      0.2285: real time      0.2299
    --------------------------------------------
      LOOP:  cpu time    653.6683: real time    658.9436

 eigenvalue-minimisations  :  6928
 total energy-change (2. order) : 0.2415077E-02  (-0.4213588E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1416851 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.843936      0.000000     -1.597404 electrons x Angstroem
 Tr[quadrupol]     -4980.724043

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095686 eV
 added-field ion interaction         46.167990 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10510E+00    rms(broyden)= 0.10510E+00
  rms(prec ) = 0.11834E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8596
  2.9761  2.9761  2.4588  2.4588  2.0181  2.0181  1.7306  1.7306  1.4098  1.4098
  0.7435  0.7435  0.7293  0.7293  0.8018  0.8018  0.8366  0.8289  0.8289  0.6388
  0.6388  0.4987  0.4987  0.5829  0.5829  0.5104  0.5104  0.3528  0.3163  0.3163
  0.3006  0.1587  0.1587  0.1149  0.1743  0.2118  0.1539  0.1539  0.0545  0.0545
  0.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       318.89930029
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816338.09298384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.60802232
  PAW double counting   =     43276.21515843   -43376.05165791
  entropy T*S    EENTRO =        -0.01216225
  eigenvalues    EBANDS =     -5483.02976904
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55769010 eV

  energy without entropy =     -952.54552785  energy(sigma->0) =     -952.55160898


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      1.6186: real time      1.6276
    SETDIJ:  cpu time      0.0359: real time      0.0360
     EDDAV:  cpu time    579.5379: real time    584.4336
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0097: real time     12.0879
    MIXING:  cpu time      0.2435: real time      0.2448
    --------------------------------------------
      LOOP:  cpu time    593.4469: real time    598.4311

 eigenvalue-minimisations  :  6168
 total energy-change (2. order) :-0.1277521E-02  (-0.1898352E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1475534 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.843684      0.000000     -1.596928 electrons x Angstroem
 Tr[quadrupol]     -4980.784186

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.095629 eV
 added-field ion interaction         46.154235 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.11184E+00    rms(broyden)= 0.11184E+00
  rms(prec ) = 0.13901E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8788
  2.9829  2.9829  2.4698  2.4698  2.0894  2.0894  1.8008  1.8008  1.3656  1.3656
  0.9874  0.9874  0.7458  0.7458  0.7319  0.7319  0.8333  0.8333  0.8356  0.4934
  0.4934  0.5857  0.5857  0.6054  0.6054  0.5771  0.5771  0.5091  0.5091  0.3163
  0.3163  0.3526  0.1587  0.1587  0.3004  0.1149  0.1743  0.2118  0.1539  0.1539
  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       318.88560227
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816338.66221477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.60962460
  PAW double counting   =     43276.07471359   -43375.91168265
  entropy T*S    EENTRO =        -0.00937628
  eigenvalues    EBANDS =     -5482.45203628
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55896762 eV

  energy without entropy =     -952.54959134  energy(sigma->0) =     -952.55427948


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      1.6179: real time      1.6268
    SETDIJ:  cpu time      0.0510: real time      0.0511
     EDDAV:  cpu time    586.9678: real time    591.7569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9967: real time     12.0750
    MIXING:  cpu time      0.2445: real time      0.2458
    --------------------------------------------
      LOOP:  cpu time    600.8789: real time    605.7569

 eigenvalue-minimisations  :  6208
 total energy-change (2. order) : 0.4917078E-02  (-0.4774950E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1386465 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.845993      0.000000     -1.601297 electrons x Angstroem
 Tr[quadrupol]     -4980.846921

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096153 eV
 added-field ion interaction         46.280504 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.99687E-01    rms(broyden)= 0.99686E-01
  rms(prec ) = 0.10780E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9021
  3.1870  3.1870  2.2855  2.2855  2.1141  2.1141  1.7352  1.7352  1.5423  1.5423
  1.3404  1.3404  0.7456  0.7456  0.7346  0.7346  0.8791  0.8791  0.8289  0.7360
  0.7360  0.6843  0.6843  0.4934  0.4934  0.5732  0.5732  0.5108  0.5108  0.3163
  0.3163  0.3531  0.1587  0.1587  0.3162  0.2999  0.1149  0.1743  0.2118  0.1539
  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.01134776
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816339.17260911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.61372612
  PAW double counting   =     43276.80268244   -43376.63870608
  entropy T*S    EENTRO =        -0.01353801
  eigenvalues    EBANDS =     -5482.06335556
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55405055 eV

  energy without entropy =     -952.54051254  energy(sigma->0) =     -952.54728154


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      1.6059: real time      1.6144
    SETDIJ:  cpu time      0.0466: real time      0.0467
     EDDAV:  cpu time    683.7341: real time    689.4809
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0120: real time     12.0906
    MIXING:  cpu time      0.2494: real time      0.2508
    --------------------------------------------
      LOOP:  cpu time    697.6493: real time    703.4846

 eigenvalue-minimisations  :  7496
 total energy-change (2. order) : 0.4618001E-03  (-0.1338350E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1111422 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.849686      0.000000     -1.608287 electrons x Angstroem
 Tr[quadrupol]     -4980.914437

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.096994 eV
 added-field ion interaction         46.482548 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18960E+00    rms(broyden)= 0.18960E+00
  rms(prec ) = 0.21354E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8934
  3.2091  3.2091  2.4776  2.4776  1.9816  1.9816  1.7487  1.7487  1.5710  1.5710
  1.3501  1.3501  0.7453  0.7453  0.7341  0.7341  0.8824  0.8824  0.8294  0.7089
  0.7089  0.6812  0.6812  0.4942  0.4942  0.5660  0.5660  0.5113  0.5113  0.3163
  0.3163  0.3526  0.3192  0.3192  0.3004  0.1587  0.1587  0.1149  0.1743  0.2118
  0.1539  0.1539  0.0545  0.0545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.21255042
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816339.67451809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.61588446
  PAW double counting   =     43279.22431910   -43379.05973344
  entropy T*S    EENTRO =        -0.02088085
  eigenvalues    EBANDS =     -5481.75761225
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55358875 eV

  energy without entropy =     -952.53270789  energy(sigma->0) =     -952.54314832


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      1.6259: real time      1.6342
    SETDIJ:  cpu time      0.0360: real time      0.0361
     EDDAV:  cpu time    594.8342: real time    599.6956
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9854: real time     12.0590
    MIXING:  cpu time      0.2384: real time      0.2395
    --------------------------------------------
      LOOP:  cpu time    608.7212: real time    613.6657

 eigenvalue-minimisations  :  6312
 total energy-change (2. order) :-0.1112884E-02  (-0.8178412E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1048084 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.850313      0.000000     -1.609473 electrons x Angstroem
 Tr[quadrupol]     -4980.887823

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097137 eV
 added-field ion interaction         46.516832 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21946E+00    rms(broyden)= 0.21946E+00
  rms(prec ) = 0.25438E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8294
  2.4721  2.4721  2.0147  2.0147  2.2329  2.0737  1.1925  1.1925  1.3288  1.3288
  1.3191  1.0447  1.0447  0.9581  0.9581  0.9091  0.4909  0.4909  0.6877  0.6877
  0.5469  0.5469  0.5610  0.5610  0.5694  0.5694  0.0957  0.0957  0.4096  0.4096
  0.3128  0.3128  0.1478  0.1478  0.0572  0.0572  0.2646  0.1842  0.1842  0.2303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.24669130
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816339.25575409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.60951102
  PAW double counting   =     43279.37602838   -43379.21111988
  entropy T*S    EENTRO =        -0.02144667
  eigenvalues    EBANDS =     -5482.20501359
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55470163 eV

  energy without entropy =     -952.53325496  energy(sigma->0) =     -952.54397830


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      1.6016: real time      1.6126
    SETDIJ:  cpu time      0.0512: real time      0.0513
     EDDAV:  cpu time    581.9459: real time    586.7986
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     12.0236: real time     12.1001
    MIXING:  cpu time      0.2265: real time      0.2276
    --------------------------------------------
      LOOP:  cpu time    595.8508: real time    600.7922

 eigenvalue-minimisations  :  6096
 total energy-change (2. order) :-0.1972487E-02  (-0.1081844E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1012125 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.850989      0.000000     -1.610754 electrons x Angstroem
 Tr[quadrupol]     -4980.916745

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097292 eV
 added-field ion interaction         46.553846 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24432E+00    rms(broyden)= 0.24432E+00
  rms(prec ) = 0.28543E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8310
  2.2402  2.2402  2.1030  2.1030  2.2298  2.0738  1.5344  1.5344  1.3017  1.3017
  1.2332  1.0955  1.0955  0.9553  0.9553  0.9811  0.4876  0.4876  0.7072  0.7072
  0.2519  0.2519  0.5332  0.5332  0.5645  0.5645  0.5632  0.5632  0.1035  0.1035
  0.0413  0.0413  0.3368  0.3368  0.4098  0.4098  0.1823  0.2037  0.2037  0.2698
  0.2355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.28355032
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816339.18737322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.60111167
  PAW double counting   =     43277.83862853   -43377.67218971
  entropy T*S    EENTRO =        -0.02176149
  eigenvalues    EBANDS =     -5482.30504211
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55667412 eV

  energy without entropy =     -952.53491263  energy(sigma->0) =     -952.54579337


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      1.6154: real time      1.6236
    SETDIJ:  cpu time      0.0726: real time      0.0728
     EDDAV:  cpu time    577.0223: real time    581.6523
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time     11.9768: real time     12.0589
    MIXING:  cpu time      0.2387: real time      0.2398
    --------------------------------------------
      LOOP:  cpu time    590.9270: real time    595.6486

 eigenvalue-minimisations  :  6072
 total energy-change (2. order) : 0.5073424E-02  (-0.5527780E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1136648 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.850071      0.000000     -1.609016 electrons x Angstroem
 Tr[quadrupol]     -4980.894213

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097082 eV
 added-field ion interaction         46.503621 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.18240E+00    rms(broyden)= 0.18240E+00
  rms(prec ) = 0.20421E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8660
  2.4925  2.4925  2.0713  2.0713  2.1369  2.1369  1.9090  1.9090  1.4085  1.4085
  1.4335  1.0067  1.0067  0.9468  0.9468  0.9151  0.4649  0.4649  0.4815  0.4815
  0.7399  0.7399  0.6321  0.6321  0.5430  0.5430  0.5949  0.5288  0.5288  0.3991
  0.3991  0.2950  0.2950  0.0218  0.1434  0.1434  0.0643  0.1222  0.1222  0.1935
  0.2702  0.2355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.23353543
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816338.71956033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.59270296
  PAW double counting   =     43277.90200357   -43377.73484136
  entropy T*S    EENTRO =        -0.02138983
  eigenvalues    EBANDS =     -5482.71045303
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55160069 eV

  energy without entropy =     -952.53021086  energy(sigma->0) =     -952.54090578


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      1.6239: real time      1.6323
    SETDIJ:  cpu time      0.0481: real time      0.0482
     EDDAV:  cpu time    635.2321: real time    640.4176
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     12.0056: real time     12.0928
    MIXING:  cpu time      0.2414: real time      0.2429
    --------------------------------------------
      LOOP:  cpu time    649.1528: real time    654.4355

 eigenvalue-minimisations  :  6792
 total energy-change (2. order) : 0.5582802E-02  (-0.2065492E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1228335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.850368      0.000000     -1.609578 electrons x Angstroem
 Tr[quadrupol]     -4980.871677

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097150 eV
 added-field ion interaction         46.519867 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12334E+00    rms(broyden)= 0.12334E+00
  rms(prec ) = 0.13283E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8928
  2.9966  2.9966  2.0061  2.0061  2.1442  2.1442  1.8698  1.8698  1.6597  1.3938
  1.3938  1.1638  1.1638  0.9157  0.9157  0.8554  0.8554  0.8662  0.4943  0.4943
  0.6628  0.6628  0.2461  0.2461  0.6215  0.6215  0.5203  0.5203  0.4229  0.4229
  0.4952  0.4952  0.1149  0.1149  0.0408  0.0408  0.4062  0.3162  0.3162  0.2401
  0.2401  0.1781  0.2392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.24971266
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816337.95814423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.57631994
  PAW double counting   =     43277.51034768   -43377.34232526
  entropy T*S    EENTRO =        -0.02045875
  eigenvalues    EBANDS =     -5483.46787183
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54601789 eV

  energy without entropy =     -952.52555914  energy(sigma->0) =     -952.53578851


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      1.6102: real time      1.6208
    SETDIJ:  cpu time      0.0573: real time      0.0575
     EDDAV:  cpu time    612.1251: real time    617.5187
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9729: real time     12.0513
    MIXING:  cpu time      0.2610: real time      0.2626
    --------------------------------------------
      LOOP:  cpu time    626.0277: real time    631.5120

 eigenvalue-minimisations  :  6560
 total energy-change (2. order) : 0.6317229E-02  (-0.1618307E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1194043 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.853261      0.000000     -1.615053 electrons x Angstroem
 Tr[quadrupol]     -4980.919636

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097812 eV
 added-field ion interaction         46.678103 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88741E-01    rms(broyden)= 0.88741E-01
  rms(prec ) = 0.10654E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8793
  3.0723  3.0723  1.9972  1.9972  2.1794  2.1330  1.8671  1.8671  1.6633  1.3975
  1.3975  1.1742  1.1742  0.9164  0.9164  0.8402  0.8402  0.8646  0.4922  0.4922
  0.2528  0.2528  0.6641  0.6641  0.6142  0.6142  0.5172  0.5172  0.4501  0.4501
  0.4888  0.4888  0.1007  0.1007  0.0359  0.0359  0.4075  0.3118  0.3118  0.2457
  0.2457  0.2551  0.1298  0.1782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.40728738
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816337.89479585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56660679
  PAW double counting   =     43277.04213893   -43376.87137931
  entropy T*S    EENTRO =        -0.02147862
  eigenvalues    EBANDS =     -5483.67448187
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53970066 eV

  energy without entropy =     -952.51822204  energy(sigma->0) =     -952.52896135


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      1.6032: real time      1.6116
    SETDIJ:  cpu time      0.0579: real time      0.0581
     EDDAV:  cpu time    585.8574: real time    590.6575
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9876: real time     12.0778
    MIXING:  cpu time      0.2292: real time      0.2306
    --------------------------------------------
      LOOP:  cpu time    599.7366: real time    604.6368

 eigenvalue-minimisations  :  6184
 total energy-change (2. order) : 0.1736326E-02  (-0.1812204E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1234082 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.853313      0.000000     -1.615153 electrons x Angstroem
 Tr[quadrupol]     -4980.927029

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097824 eV
 added-field ion interaction         46.680988 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.56799E-01    rms(broyden)= 0.56799E-01
  rms(prec ) = 0.68618E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.0798  2.0798  1.0892  1.0892  1.7873  1.6544  1.6544  1.5034  1.5034  1.3187
  1.3187  0.6673  1.1269  1.1269  0.5594  0.5594  0.7622  0.7622  0.7211  0.7211
  0.6474  0.6474  0.5784  0.5784  0.5585  0.5585  0.4743  0.4743  0.2229  0.2229
  0.3108  0.3108  0.0027  0.0380  0.1007  0.1007  0.1548  0.1548  0.4147  0.4147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.41016007
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816337.99265502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56835253
  PAW double counting   =     43277.22234095   -43377.05169414
  entropy T*S    EENTRO =        -0.02057456
  eigenvalues    EBANDS =     -5483.58029607
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53796434 eV

  energy without entropy =     -952.51738978  energy(sigma->0) =     -952.52767706


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      1.6017: real time      1.6128
    SETDIJ:  cpu time      0.0811: real time      0.0813
     EDDAV:  cpu time    516.3730: real time    520.6235
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.9720: real time     12.0569
    MIXING:  cpu time      0.2282: real time      0.2296
    --------------------------------------------
      LOOP:  cpu time    530.2573: real time    534.6054

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) : 0.5825807E-03  (-0.1305316E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1298710 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.852449      0.000000     -1.613517 electrons x Angstroem
 Tr[quadrupol]     -4980.905925

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097626 eV
 added-field ion interaction         46.633697 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.28699E-01    rms(broyden)= 0.28699E-01
  rms(prec ) = 0.30087E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.1501  2.1501  1.8328  1.6045  1.6045  1.0102  1.0102  1.5234  1.5234  1.3030
  1.3030  0.6041  1.1710  1.1710  0.6451  0.6451  0.7584  0.7584  0.3540  0.3540
  0.7223  0.7223  0.6014  0.6014  0.5863  0.5863  0.5227  0.5227  0.5206  0.5206
  0.4135  0.4135  0.0338  0.0074  0.0324  0.1504  0.1504  0.1710  0.1710  0.3587
  0.3033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.36306733
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816337.85004242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56714228
  PAW double counting   =     43277.44800584   -43377.27787740
  entropy T*S    EENTRO =        -0.01881214
  eigenvalues    EBANDS =     -5483.67526715
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53738176 eV

  energy without entropy =     -952.51856962  energy(sigma->0) =     -952.52797569


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      1.6027: real time      1.6125
    SETDIJ:  cpu time      0.0532: real time      0.0534
     EDDAV:  cpu time    515.2698: real time    519.9270
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9827: real time     12.0768
    MIXING:  cpu time      0.2317: real time      0.2331
    --------------------------------------------
      LOOP:  cpu time    529.1413: real time    533.9040

 eigenvalue-minimisations  :  5264
 total energy-change (2. order) :-0.4383618E-03  (-0.3034346E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1239047 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.853351      0.000000     -1.615225 electrons x Angstroem
 Tr[quadrupol]     -4980.951773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097833 eV
 added-field ion interaction         46.683058 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53638E-01    rms(broyden)= 0.53638E-01
  rms(prec ) = 0.64274E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.1269  2.1269  1.8829  1.6212  1.6212  1.0470  1.0470  1.4932  1.4932  1.3502
  1.3502  0.5864  1.1679  1.1679  0.7133  0.7133  0.7749  0.7749  0.7237  0.7237
  0.6306  0.6306  0.3995  0.3995  0.5338  0.5338  0.5725  0.5725  0.5167  0.5167
  0.0127  0.0556  0.0556  0.0390  0.1641  0.1641  0.3983  0.3983  0.1206  0.1693
  0.3676  0.3676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.41222107
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816338.27272706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56898323
  PAW double counting   =     43277.29167599   -43377.12122735
  entropy T*S    EENTRO =        -0.02046508
  eigenvalues    EBANDS =     -5483.30268282
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53782012 eV

  energy without entropy =     -952.51735503  energy(sigma->0) =     -952.52758758


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      1.6013: real time      1.6117
    SETDIJ:  cpu time      0.0493: real time      0.0495
     EDDAV:  cpu time    511.8751: real time    516.4288
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.9658: real time     12.0472
    MIXING:  cpu time      0.2501: real time      0.2529
    --------------------------------------------
      LOOP:  cpu time    525.7429: real time    530.3914

 eigenvalue-minimisations  :  5256
 total energy-change (2. order) :-0.7912939E-05  (-0.3335944E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1238970 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.853350      0.000000     -1.615222 electrons x Angstroem
 Tr[quadrupol]     -4980.952363

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097832 eV
 added-field ion interaction         46.682981 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53811E-01    rms(broyden)= 0.53811E-01
  rms(prec ) = 0.64467E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  2.1117  2.1117  1.8861  1.6556  1.6556  1.0429  1.0429  1.4907  1.4907  1.3326
  1.3326  0.5595  1.1710  1.1710  0.6849  0.6849  0.7745  0.7745  0.4154  0.4154
  0.7208  0.7208  0.6363  0.6363  0.1188  0.1188  0.5197  0.5197  0.5724  0.5724
  0.5306  0.5306  0.3977  0.3977  0.0048  0.0336  0.1306  0.1306  0.1894  0.1894
  0.2096  0.3986  0.3986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.41214495
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816338.28116233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56907661
  PAW double counting   =     43277.30936818   -43377.13892424
  entropy T*S    EENTRO =        -0.02047037
  eigenvalues    EBANDS =     -5483.29426273
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53782803 eV

  energy without entropy =     -952.51735766  energy(sigma->0) =     -952.52759284


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      1.5999: real time      1.6102
    SETDIJ:  cpu time      0.0551: real time      0.0553
     EDDAV:  cpu time    564.0627: real time    568.5601
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.9942: real time     12.0731
    MIXING:  cpu time      0.2491: real time      0.2506
    --------------------------------------------
      LOOP:  cpu time    577.9623: real time    582.5506

 eigenvalue-minimisations  :  5904
 total energy-change (2. order) : 0.3181469E-03  (-0.1108241E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1263821 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.853145      0.000000     -1.614835 electrons x Angstroem
 Tr[quadrupol]     -4980.962146

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097785 eV
 added-field ion interaction         46.671782 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.41403E-01    rms(broyden)= 0.41403E-01
  rms(prec ) = 0.47652E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  2.1407  2.1407  1.8864  1.6364  1.6364  1.0681  1.0681  1.4821  1.4821  1.3410
  1.3410  0.5597  1.1730  1.1730  0.6541  0.6541  0.7739  0.7739  0.3198  0.3198
  0.4146  0.4146  0.6545  0.6545  0.7140  0.7140  0.5279  0.5279  0.5742  0.5742
  0.5270  0.5270  0.4074  0.4074  0.4024  0.4024  0.2233  0.2233  0.1602  0.1602
  0.0147  0.0113  0.1039  0.0460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.40099251
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816338.41897069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.57040328
  PAW double counting   =     43277.32136795   -43377.15134937
  entropy T*S    EENTRO =        -0.01985425
  eigenvalues    EBANDS =     -5483.14650121
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53750988 eV

  energy without entropy =     -952.51765563  energy(sigma->0) =     -952.52758276


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      1.6007: real time      1.6117
    SETDIJ:  cpu time      0.0548: real time      0.0550
     EDDAV:  cpu time    538.3523: real time    542.7195
       DOS:  cpu time      0.0222: real time      0.0222
    CHARGE:  cpu time     11.9677: real time     12.0470
    MIXING:  cpu time      0.2362: real time      0.2374
    --------------------------------------------
      LOOP:  cpu time    552.2340: real time    556.6930

 eigenvalue-minimisations  :  5536
 total energy-change (2. order) :-0.5785601E-03  (-0.1235022E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1225123 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.853520      0.000000     -1.615545 electrons x Angstroem
 Tr[quadrupol]     -4980.947701

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.097871 eV
 added-field ion interaction         46.692305 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61149E-01    rms(broyden)= 0.61149E-01
  rms(prec ) = 0.74228E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.3121  2.3121  1.9247  1.9247  1.6053  1.3218  1.3218  1.0464  1.0464  1.2438
  1.2438  0.6374  0.6374  0.8962  0.8962  0.9339  0.9339  0.8418  0.4344  0.4344
  0.6851  0.6851  0.5490  0.5490  0.6296  0.6296  0.5223  0.5223  0.4006  0.4006
  0.1322  0.1322  0.2681  0.2681  0.0006  0.0486  0.0486  0.3669  0.2186  0.2186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.42142947
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816338.20072150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56799292
  PAW double counting   =     43277.21541688   -43377.04514510
  entropy T*S    EENTRO =        -0.02077938
  eigenvalues    EBANDS =     -5483.38268364
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53808844 eV

  energy without entropy =     -952.51730907  energy(sigma->0) =     -952.52769876


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      1.5981: real time      1.6142
    SETDIJ:  cpu time      0.0302: real time      0.0303
     EDDAV:  cpu time    558.9513: real time    563.4023
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time     11.9894: real time     12.0906
    MIXING:  cpu time      0.2222: real time      0.2256
    --------------------------------------------
      LOOP:  cpu time    572.7935: real time    577.3654

 eigenvalue-minimisations  :  5800
 total energy-change (2. order) :-0.2121530E-01  (-0.1714392E-02)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0910186 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.855026      0.000000     -1.618395 electrons x Angstroem
 Tr[quadrupol]     -4980.849251

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098217 eV
 added-field ion interaction         46.774682 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.27563E+00    rms(broyden)= 0.27563E+00
  rms(prec ) = 0.33880E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.3277  2.3277  1.9110  1.9110  1.6516  0.8517  0.8517  1.3072  1.3072  1.0639
  1.0639  1.0458  1.0458  0.9746  0.9746  0.9393  0.9393  0.4408  0.4408  0.8444
  0.1595  0.6681  0.6681  0.5320  0.5320  0.6427  0.6427  0.5118  0.5118  0.4131
  0.4131  0.2300  0.2300  0.3101  0.3101  0.2282  0.1085  0.1085  0.0002  0.0529
  0.0529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.50346075
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816337.14588244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56212159
  PAW double counting   =     43277.03736951   -43376.86622558
  entropy T*S    EENTRO =        -0.02088244
  eigenvalues    EBANDS =     -5484.53566702
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55930374 eV

  energy without entropy =     -952.53842130  energy(sigma->0) =     -952.54886252


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      1.6030: real time      1.6122
    SETDIJ:  cpu time      0.0500: real time      0.0501
     EDDAV:  cpu time    575.5688: real time    580.5204
       DOS:  cpu time      0.0172: real time      0.0173
    CHARGE:  cpu time     11.9549: real time     12.0556
    MIXING:  cpu time      0.2426: real time      0.2445
    --------------------------------------------
      LOOP:  cpu time    589.4365: real time    594.5002

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) :-0.1452163E-01  (-0.5950372E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0812413 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.857195      0.000000     -1.622501 electrons x Angstroem
 Tr[quadrupol]     -4980.861550

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098716 eV
 added-field ion interaction         46.893360 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33123E+00    rms(broyden)= 0.33123E+00
  rms(prec ) = 0.41100E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  2.3138  1.9972  1.9972  1.9867  1.8100  1.2762  1.2762  1.2893  1.2893  0.5973
  0.5973  0.6188  0.6188  1.1070  1.1070  0.8645  0.8645  0.9482  0.5614  0.5614
  0.8232  0.8232  0.7290  0.7290  0.4427  0.4427  0.2916  0.2916  0.6312  0.6312
  0.1179  0.1179  0.0003  0.0466  0.0466  0.4369  0.4369  0.2182  0.2182  0.3579
  0.3579  0.4941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.62164022
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816337.17461554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56438794
  PAW double counting   =     43277.38071401   -43377.21035132
  entropy T*S    EENTRO =        -0.01754623
  eigenvalues    EBANDS =     -5484.64445635
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.57382537 eV

  energy without entropy =     -952.55627913  energy(sigma->0) =     -952.56505225


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      1.6023: real time      1.6115
    SETDIJ:  cpu time      0.0489: real time      0.0490
     EDDAV:  cpu time    614.5878: real time    619.7076
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9938: real time     12.0731
    MIXING:  cpu time      0.2399: real time      0.2410
    --------------------------------------------
      LOOP:  cpu time    628.4739: real time    633.6834

 eigenvalue-minimisations  :  6616
 total energy-change (2. order) :-0.2263791E-02  (-0.3687670E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0801903 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.857703      0.000000     -1.623461 electrons x Angstroem
 Tr[quadrupol]     -4980.857005

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098833 eV
 added-field ion interaction         46.921112 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.33109E+00    rms(broyden)= 0.33109E+00
  rms(prec ) = 0.41330E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.3518  1.9328  1.9328  1.8818  1.8818  0.9333  0.9333  1.2640  1.2640  1.3043
  1.3043  1.2759  1.2759  1.1670  1.1670  0.6497  0.6497  0.8044  0.8044  0.7689
  0.6989  0.6989  0.4126  0.4126  0.5002  0.5002  0.6222  0.6222  0.1318  0.1318
  0.4890  0.4890  0.0005  0.0420  0.0420  0.1595  0.1595  0.3591  0.3591  0.2105
  0.2581  0.2581  0.4664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.64927539
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816337.15992379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56662966
  PAW double counting   =     43277.74266354   -43377.57306232
  entropy T*S    EENTRO =        -0.01701435
  eigenvalues    EBANDS =     -5484.69105918
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.57608916 eV

  energy without entropy =     -952.55907481  energy(sigma->0) =     -952.56758198


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      1.6023: real time      1.6107
    SETDIJ:  cpu time      0.0517: real time      0.0519
     EDDAV:  cpu time    586.7655: real time    592.0945
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     11.9868: real time     12.0621
    MIXING:  cpu time      0.2669: real time      0.2684
    --------------------------------------------
      LOOP:  cpu time    600.6748: real time    606.0891

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) : 0.1773807E-01  (-0.5636641E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0899838 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.856282      0.000000     -1.620772 electrons x Angstroem
 Tr[quadrupol]     -4980.763824

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098506 eV
 added-field ion interaction         46.843392 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.26721E+00    rms(broyden)= 0.26721E+00
  rms(prec ) = 0.33436E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.4927  2.4927  2.1505  2.1505  1.5866  1.5866  1.5740  1.1824  1.1824  0.6069
  0.6069  1.1174  1.1174  1.0958  1.0958  0.7427  0.7427  0.4437  0.4437  0.9039
  0.9039  0.8069  0.8069  0.4756  0.4756  0.6767  0.6767  0.6719  0.6719  0.1064
  0.1064  0.0001  0.5290  0.5290  0.0344  0.3320  0.3320  0.1058  0.1578  0.2061
  0.2996  0.4419  0.4419  0.4280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.57188242
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.15168671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55931094
  PAW double counting   =     43277.55550415   -43377.38666837
  entropy T*S    EENTRO =        -0.02036206
  eigenvalues    EBANDS =     -5485.59273336
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55835109 eV

  energy without entropy =     -952.53798903  energy(sigma->0) =     -952.54817006


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      1.5927: real time      1.6019
    SETDIJ:  cpu time      0.0488: real time      0.0489
     EDDAV:  cpu time    634.3044: real time    639.2936
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9983: real time     12.1012
    MIXING:  cpu time      0.2319: real time      0.2332
    --------------------------------------------
      LOOP:  cpu time    648.1771: real time    653.2801

 eigenvalue-minimisations  :  6840
 total energy-change (2. order) : 0.7798405E-02  (-0.1848050E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0977073 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.856378      0.000000     -1.620955 electrons x Angstroem
 Tr[quadrupol]     -4980.724835

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098528 eV
 added-field ion interaction         46.848659 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21221E+00    rms(broyden)= 0.21221E+00
  rms(prec ) = 0.26830E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.3358  2.3358  1.9028  1.9028  1.4910  1.3641  1.3641  1.1719  1.1719  1.2987
  1.2987  0.9243  0.9243  1.0417  0.8820  0.8820  0.8414  0.8414  0.7947  0.2690
  0.2690  0.6578  0.6578  0.5406  0.5406  0.6170  0.5016  0.5016  0.2095  0.2095
  0.3223  0.3223  0.0004  0.0403  0.0403  0.3596  0.3112  0.1664  0.1664  0.2035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.57712718
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.51653780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55077901
  PAW double counting   =     43277.08694676   -43376.91836533
  entropy T*S    EENTRO =        -0.02162289
  eigenvalues    EBANDS =     -5486.21528151
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55055268 eV

  energy without entropy =     -952.52892980  energy(sigma->0) =     -952.53974124


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




--------------------------------------- Iteration      1(  62)  ---------------------------------------


    POTLOK:  cpu time      1.6011: real time      1.6094
    SETDIJ:  cpu time      0.0544: real time      0.0545
     EDDAV:  cpu time    619.7992: real time    624.8333
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time     11.9288: real time     12.0348
    MIXING:  cpu time      0.2468: real time      0.2484
    --------------------------------------------
      LOOP:  cpu time    633.6332: real time    638.7834

 eigenvalue-minimisations  :  6616
 total energy-change (2. order) :-0.7240413E-02  (-0.4905099E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0864853 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.858563      0.000000     -1.625089 electrons x Angstroem
 Tr[quadrupol]     -4980.823322

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099031 eV
 added-field ion interaction         46.968157 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.25052E+00    rms(broyden)= 0.25052E+00
  rms(prec ) = 0.32731E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.3642  2.3642  1.8406  1.8406  1.5714  1.5714  1.5457  1.2393  1.2393  1.2602
  1.2602  1.1241  0.8410  0.8410  0.9518  0.9518  0.8805  0.8805  0.2699  0.2699
  0.7444  0.6551  0.6551  0.5211  0.5211  0.4362  0.4362  0.2558  0.2558  0.6206
  0.4827  0.4827  0.4860  0.0011  0.0381  0.0381  0.1090  0.1090  0.1968  0.2858
  0.3125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.69612127
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.67676072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56328676
  PAW double counting   =     43278.18976522   -43378.02295133
  entropy T*S    EENTRO =        -0.01924772
  eigenvalues    EBANDS =     -5485.19440848
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55779310 eV

  energy without entropy =     -952.53854537  energy(sigma->0) =     -952.54816923


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




--------------------------------------- Iteration      1(  63)  ---------------------------------------


    POTLOK:  cpu time      1.5933: real time      1.6040
    SETDIJ:  cpu time      0.0315: real time      0.0317
     EDDAV:  cpu time    563.4612: real time    568.0245
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time     12.0102: real time     12.1000
    MIXING:  cpu time      0.2365: real time      0.2377
    --------------------------------------------
      LOOP:  cpu time    577.3348: real time    582.0000

 eigenvalue-minimisations  :  5864
 total energy-change (2. order) : 0.1149460E-02  (-0.3098791E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0875644 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.858331      0.000000     -1.624650 electrons x Angstroem
 Tr[quadrupol]     -4980.812905

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098978 eV
 added-field ion interaction         46.955476 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.24606E+00    rms(broyden)= 0.24606E+00
  rms(prec ) = 0.32061E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.3933  2.3933  1.7229  1.7229  1.8229  1.8229  1.3301  1.3301  1.5469  1.2136
  1.2136  0.8418  0.8418  0.9654  0.9654  1.1188  0.9187  0.8193  0.8193  0.2673
  0.2673  0.5201  0.5201  0.6684  0.6684  0.2732  0.2732  0.5137  0.5137  0.0009
  0.0438  0.0438  0.0810  0.0810  0.1828  0.1828  0.6016  0.4984  0.4984  0.5291
  0.3415  0.3069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.68349427
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.59176560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.56282253
  PAW double counting   =     43278.42662193   -43378.25994232
  entropy T*S    EENTRO =        -0.01962197
  eigenvalues    EBANDS =     -5485.26465436
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55664364 eV

  energy without entropy =     -952.53702167  energy(sigma->0) =     -952.54683265


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




--------------------------------------- Iteration      1(  64)  ---------------------------------------


    POTLOK:  cpu time      1.6290: real time      1.6372
    SETDIJ:  cpu time      0.0223: real time      0.0224
     EDDAV:  cpu time    519.3879: real time    523.5549
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9698: real time     12.0445
    MIXING:  cpu time      0.2634: real time      0.2648
    --------------------------------------------
      LOOP:  cpu time    533.2736: real time    537.5250

 eigenvalue-minimisations  :  5304
 total energy-change (2. order) : 0.6260705E-02  (-0.5294802E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.0942640 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.857810      0.000000     -1.623665 electrons x Angstroem
 Tr[quadrupol]     -4980.802742

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098858 eV
 added-field ion interaction         46.926984 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.21171E+00    rms(broyden)= 0.21171E+00
  rms(prec ) = 0.27438E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  2.3864  2.3864  1.9339  1.9339  1.8847  1.8847  1.2593  1.2593  1.4842  1.3049
  1.3049  0.8647  0.8647  0.9545  0.9545  0.9474  0.9474  0.8416  0.8416  0.9218
  0.2655  0.2655  0.5145  0.5145  0.6128  0.6128  0.6114  0.6114  0.2236  0.2236
  0.0002  0.0473  0.0473  0.1105  0.1105  0.2030  0.2030  0.6278  0.5667  0.4600
  0.4600  0.4216  0.3124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.65512188
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.44365534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55982738
  PAW double counting   =     43278.35102721   -43378.18414494
  entropy T*S    EENTRO =        -0.02116840
  eigenvalues    EBANDS =     -5485.37379262
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.55038293 eV

  energy without entropy =     -952.52921453  energy(sigma->0) =     -952.53979873


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




--------------------------------------- Iteration      1(  65)  ---------------------------------------


    POTLOK:  cpu time      1.6126: real time      1.6211
    SETDIJ:  cpu time      0.0761: real time      0.0764
     EDDAV:  cpu time    665.3714: real time    670.6920
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     12.0081: real time     12.0841
    MIXING:  cpu time      0.2500: real time      0.2514
    --------------------------------------------
      LOOP:  cpu time    679.3197: real time    684.7264

 eigenvalue-minimisations  :  7232
 total energy-change (2. order) : 0.8964378E-02  (-0.4204437E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1097243 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.857285      0.000000     -1.622672 electrons x Angstroem
 Tr[quadrupol]     -4980.772132

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098737 eV
 added-field ion interaction         46.898282 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12810E+00    rms(broyden)= 0.12810E+00
  rms(prec ) = 0.16390E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8458
  2.5967  2.5967  2.1912  2.1912  1.8934  1.8934  1.1685  1.1685  1.3250  1.3250
  1.3264  1.3264  0.9049  0.9049  0.9378  0.9378  1.0398  0.8342  0.8342  0.8922
  0.8922  0.2615  0.2615  0.5223  0.5223  0.5802  0.5802  0.6181  0.6181  0.2294
  0.2294  0.0011  0.0400  0.0400  0.1283  0.1283  0.2068  0.2068  0.6053  0.5606
  0.4912  0.4912  0.4014  0.3090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.62654120
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.98144405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.55287939
  PAW double counting   =     43277.78464810   -43377.61692170
  entropy T*S    EENTRO =        -0.02211525
  eigenvalues    EBANDS =     -5485.79140815
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54141855 eV

  energy without entropy =     -952.51930331  energy(sigma->0) =     -952.53036093


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




--------------------------------------- Iteration      1(  66)  ---------------------------------------


    POTLOK:  cpu time      1.5959: real time      1.6093
    SETDIJ:  cpu time      0.0505: real time      0.0507
     EDDAV:  cpu time    572.2133: real time    577.1605
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time     11.9642: real time     12.0518
    MIXING:  cpu time      0.2374: real time      0.2390
    --------------------------------------------
      LOOP:  cpu time    586.0639: real time    591.1138

 eigenvalue-minimisations  :  5992
 total energy-change (2. order) : 0.3068631E-02  (-0.3785129E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1181725 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.858190      0.000000     -1.624384 electrons x Angstroem
 Tr[quadrupol]     -4980.752092

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098945 eV
 added-field ion interaction         46.947787 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.80952E-01    rms(broyden)= 0.80952E-01
  rms(prec ) = 0.10166E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8551
  2.3379  2.3379  1.7767  1.7767  2.0707  2.0707  1.5294  1.5294  1.4281  1.4281
  1.2586  1.2586  0.7449  0.7449  0.8923  0.8923  1.0492  1.0492  0.2413  0.2413
  0.4686  0.4686  0.6612  0.6612  0.6482  0.6482  0.6539  0.5943  0.5943  0.0373
  0.0023  0.1837  0.1837  0.0851  0.0902  0.0902  0.2317  0.3812  0.3812  0.4792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.67583766
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.49584306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.54484256
  PAW double counting   =     43276.91617968   -43376.74722188
  entropy T*S    EENTRO =        -0.02136457
  eigenvalues    EBANDS =     -5486.31718221
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53834992 eV

  energy without entropy =     -952.51698535  energy(sigma->0) =     -952.52766764


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




--------------------------------------- Iteration      1(  67)  ---------------------------------------


    POTLOK:  cpu time      1.5971: real time      1.6070
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time    712.7934: real time    718.7645
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.9779: real time     12.0894
    MIXING:  cpu time      0.2248: real time      0.2259
    --------------------------------------------
      LOOP:  cpu time    726.6431: real time    732.7368

 eigenvalue-minimisations  :  7928
 total energy-change (2. order) :-0.6200362E-02  (-0.3317143E-02)
 number of electron     480.0000002 magnetization 
 augmentation part       14.1504729 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.856379      0.000000     -1.620956 electrons x Angstroem
 Tr[quadrupol]     -4980.744741

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.098528 eV
 added-field ion interaction         46.848693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.10865E+00    rms(broyden)= 0.10865E+00
  rms(prec ) = 0.14409E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8703
  2.5022  2.5022  1.8237  1.8237  2.0344  1.9493  1.9493  1.3927  1.3927  1.4668
  1.3566  1.3566  0.8350  0.8350  1.0376  1.0376  0.7520  0.7520  0.6991  0.6991
  0.2545  0.2545  0.6805  0.6805  0.6883  0.6883  0.6259  0.5854  0.5854  0.4650
  0.4650  0.2647  0.2647  0.0339  0.0024  0.1124  0.1124  0.0778  0.0778  0.2832
  0.2832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.57716095
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.02057772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.53032423
  PAW double counting   =     43274.39591889   -43374.22261193
  entropy T*S    EENTRO =        -0.00929889
  eigenvalues    EBANDS =     -5486.70186772
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.54455028 eV

  energy without entropy =     -952.53525140  energy(sigma->0) =     -952.53990084


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




--------------------------------------- Iteration      1(  68)  ---------------------------------------


    POTLOK:  cpu time      1.5933: real time      1.6057
    SETDIJ:  cpu time      0.0452: real time      0.0453
     EDDAV:  cpu time    589.2599: real time    594.0445
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time     11.9513: real time     12.0386
    MIXING:  cpu time      0.2377: real time      0.2389
    --------------------------------------------
      LOOP:  cpu time    603.0896: real time    607.9751

 eigenvalue-minimisations  :  6240
 total energy-change (2. order) : 0.6374636E-02  (-0.2452861E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1410786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.859401      0.000000     -1.626676 electrons x Angstroem
 Tr[quadrupol]     -4980.769507

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099225 eV
 added-field ion interaction         47.014004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59804E-01    rms(broyden)= 0.59804E-01
  rms(prec ) = 0.77360E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8792
  2.4894  2.4894  1.8101  1.8101  2.0316  1.9365  1.9365  1.5371  1.5371  1.4116
  1.4116  1.2935  1.2935  0.9021  0.9021  0.7367  0.7367  0.8860  0.8860  0.2759
  0.2759  0.7042  0.7042  0.6926  0.6926  0.4602  0.4602  0.6490  0.6490  0.6253
  0.5342  0.5342  0.3292  0.3292  0.0261  0.0036  0.0574  0.0574  0.1147  0.1594
  0.2773  0.2773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.74177484
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816334.88174244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52522403
  PAW double counting   =     43273.34815026   -43373.17271252
  entropy T*S    EENTRO =        -0.01479518
  eigenvalues    EBANDS =     -5486.99047655
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53817565 eV

  energy without entropy =     -952.52338047  energy(sigma->0) =     -952.53077806


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




--------------------------------------- Iteration      1(  69)  ---------------------------------------


    POTLOK:  cpu time      1.6199: real time      1.6293
    SETDIJ:  cpu time      0.0412: real time      0.0416
     EDDAV:  cpu time    585.4281: real time    590.1713
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9866: real time     12.0750
    MIXING:  cpu time      0.2410: real time      0.2427
    --------------------------------------------
      LOOP:  cpu time    599.3181: real time    604.1612

 eigenvalue-minimisations  :  6168
 total energy-change (2. order) : 0.1081011E-02  (-0.7060938E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1381883 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.861056      0.000000     -1.629809 electrons x Angstroem
 Tr[quadrupol]     -4980.803784

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099607 eV
 added-field ion interaction         47.104565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46559E-01    rms(broyden)= 0.46559E-01
  rms(prec ) = 0.58109E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8834
  2.4737  2.4737  1.7355  1.7355  2.0164  1.9495  1.9495  1.6826  1.4181  1.4181
  1.4522  0.9616  0.9616  1.2992  1.2992  1.0470  1.0470  0.7157  0.7157  0.2750
  0.2750  0.6928  0.6928  0.7185  0.7185  0.7160  0.6439  0.6439  0.5975  0.5975
  0.4447  0.4447  0.6066  0.0112  0.0112  0.0586  0.0586  0.1259  0.1259  0.3518
  0.3518  0.1828  0.2900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.83195419
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.07074265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52380282
  PAW double counting   =     43272.82590542   -43372.65004191
  entropy T*S    EENTRO =        -0.01612179
  eigenvalues    EBANDS =     -5486.88825261
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53709464 eV

  energy without entropy =     -952.52097284  energy(sigma->0) =     -952.52903374


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




--------------------------------------- Iteration      1(  70)  ---------------------------------------


    POTLOK:  cpu time      1.5977: real time      1.6073
    SETDIJ:  cpu time      0.0468: real time      0.0469
     EDDAV:  cpu time    531.2958: real time    535.6692
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9857: real time     12.0661
    MIXING:  cpu time      0.2531: real time      0.2549
    --------------------------------------------
      LOOP:  cpu time    545.1803: real time    549.6458

 eigenvalue-minimisations  :  5480
 total energy-change (2. order) :-0.1601565E-02  (-0.4016168E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1436661 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.861863      0.000000     -1.631336 electrons x Angstroem
 Tr[quadrupol]     -4980.811800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.099794 eV
 added-field ion interaction         47.148693 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75039E-01    rms(broyden)= 0.75039E-01
  rms(prec ) = 0.97051E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8998
  2.7683  2.7683  1.7851  1.7851  2.0562  1.8842  1.8842  1.7525  1.4028  1.4028
  1.3876  1.3876  0.9554  0.9554  1.1121  1.1121  0.7076  0.7076  0.2779  0.2779
  0.8091  0.8091  0.9509  0.9509  0.0074  0.0074  0.0504  0.0504  0.4301  0.4301
  0.2174  0.2174  0.6289  0.6289  0.1977  0.2975  0.2975  0.3782  0.6794  0.6794
  0.6363  0.6363  0.6158  0.6158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       319.87589548
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816334.98699466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51979249
  PAW double counting   =     43273.00438591   -43372.82861760
  entropy T*S    EENTRO =        -0.01347786
  eigenvalues    EBANDS =     -5487.01608186
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53869620 eV

  energy without entropy =     -952.52521834  energy(sigma->0) =     -952.53195727


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




--------------------------------------- Iteration      1(  71)  ---------------------------------------


    POTLOK:  cpu time      1.6180: real time      1.6262
    SETDIJ:  cpu time      0.0504: real time      0.0505
     EDDAV:  cpu time    622.0218: real time    626.9300
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9654: real time     12.0440
    MIXING:  cpu time      0.2321: real time      0.2333
    --------------------------------------------
      LOOP:  cpu time    635.8888: real time    640.8852

 eigenvalue-minimisations  :  6688
 total energy-change (2. order) :-0.2748717E-03  (-0.1356741E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1433521 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.864958      0.000000     -1.637194 electrons x Angstroem
 Tr[quadrupol]     -4980.836706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.100512 eV
 added-field ion interaction         47.318004 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.77399E-01    rms(broyden)= 0.77399E-01
  rms(prec ) = 0.98245E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9501
  3.0307  2.6091  2.1199  2.1199  1.8713  1.8713  1.8072  1.8072  1.5035  1.5035
  1.2803  1.2803  0.9710  0.9710  1.1110  0.5985  0.5985  0.9475  0.8642  0.8642
  0.8670  0.8670  0.7357  0.7357  0.0375  0.0375  0.0001  0.1115  0.1115  0.1824
  0.1824  0.4008  0.4008  0.5090  0.5090  0.6781  0.6440  0.3919  0.3919  0.4802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.04448806
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816334.86836850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51485005
  PAW double counting   =     43273.31374140   -43373.13777253
  entropy T*S    EENTRO =        -0.01354142
  eigenvalues    EBANDS =     -5487.29877002
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53897107 eV

  energy without entropy =     -952.52542965  energy(sigma->0) =     -952.53220036


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




--------------------------------------- Iteration      1(  72)  ---------------------------------------


    POTLOK:  cpu time      1.6291: real time      1.6372
    SETDIJ:  cpu time      0.0357: real time      0.0358
     EDDAV:  cpu time    637.6750: real time    642.9135
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time     11.9672: real time     12.0443
    MIXING:  cpu time      0.2280: real time      0.2291
    --------------------------------------------
      LOOP:  cpu time    651.5375: real time    656.8626

 eigenvalue-minimisations  :  6928
 total energy-change (2. order) : 0.9058778E-03  (-0.5859798E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1294109 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.874489      0.000000     -1.655235 electrons x Angstroem
 Tr[quadrupol]     -4981.034162

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102739 eV
 added-field ion interaction         47.839432 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.52220E-01    rms(broyden)= 0.52219E-01
  rms(prec ) = 0.53094E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9420
  3.0843  2.6532  2.1369  2.1369  1.7970  1.7970  1.7953  1.7953  1.5305  1.5305
  1.3350  1.3350  0.9083  0.9083  0.6160  0.6160  1.1285  0.8672  0.8672  0.8163
  0.8163  0.9706  0.8684  0.8684  0.0561  0.0561  0.0009  0.0630  0.0630  0.4346
  0.4346  0.1947  0.1947  0.2500  0.3983  0.3983  0.5573  0.5573  0.6701  0.5564
  0.5564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.56368856
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.33740654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52477709
  PAW double counting   =     43274.54053306   -43374.36516637
  entropy T*S    EENTRO =        -0.01845570
  eigenvalues    EBANDS =     -5486.35243719
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53806519 eV

  energy without entropy =     -952.51960949  energy(sigma->0) =     -952.52883734


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




--------------------------------------- Iteration      1(  73)  ---------------------------------------


    POTLOK:  cpu time      1.6202: real time      1.6292
    SETDIJ:  cpu time      0.0235: real time      0.0235
     EDDAV:  cpu time    592.0171: real time    596.8118
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9932: real time     12.0737
    MIXING:  cpu time      0.2316: real time      0.2331
    --------------------------------------------
      LOOP:  cpu time    605.8868: real time    610.7725

 eigenvalue-minimisations  :  6304
 total energy-change (2. order) : 0.6720562E-03  (-0.3747633E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1379767 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.874555      0.000000     -1.655359 electrons x Angstroem
 Tr[quadrupol]     -4981.007408

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102755 eV
 added-field ion interaction         47.843014 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.58661E-01    rms(broyden)= 0.58661E-01
  rms(prec ) = 0.70508E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9470
  3.2159  2.6625  2.2813  1.9043  1.9043  1.9342  1.5247  1.5247  1.6882  1.4018
  1.4018  1.4317  1.4317  1.0011  1.0011  0.9379  0.9379  0.6259  0.6259  0.8035
  0.8035  0.0327  0.0327  0.0008  0.1251  0.1251  0.1378  0.1378  0.4511  0.4511
  0.8809  0.8223  0.8223  0.4451  0.4451  0.3661  0.3661  0.6888  0.6888  0.5843
  0.5843  0.5415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.56725546
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.01308375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52300516
  PAW double counting   =     43274.67288944   -43374.49770729
  entropy T*S    EENTRO =        -0.01555607
  eigenvalues    EBANDS =     -5486.68059798
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53739314 eV

  energy without entropy =     -952.52183707  energy(sigma->0) =     -952.52961510


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




--------------------------------------- Iteration      1(  74)  ---------------------------------------


    POTLOK:  cpu time      1.6122: real time      1.6239
    SETDIJ:  cpu time      0.0511: real time      0.0513
     EDDAV:  cpu time    589.7430: real time    594.5190
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9784: real time     12.0514
    MIXING:  cpu time      0.2449: real time      0.2461
    --------------------------------------------
      LOOP:  cpu time    603.6307: real time    608.4928

 eigenvalue-minimisations  :  6296
 total energy-change (2. order) : 0.3645783E-03  (-0.9288110E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1409932 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.875298      0.000000     -1.656766 electrons x Angstroem
 Tr[quadrupol]     -4981.009991

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.102929 eV
 added-field ion interaction         47.883670 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68226E-01    rms(broyden)= 0.68226E-01
  rms(prec ) = 0.86802E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9626
  3.2121  2.6756  2.2983  1.9665  1.9665  1.6307  1.6307  1.8906  1.6869  1.4844
  1.4844  1.4152  1.4152  0.9834  0.9834  1.1613  1.1613  0.6093  0.6093  0.7543
  0.7543  0.0419  0.0419  0.0002  0.1153  0.1153  0.1472  0.1472  0.7282  0.7282
  0.8454  0.8454  0.5744  0.5744  0.3660  0.3660  0.4355  0.4355  0.7802  0.6703
  0.6703  0.5931  0.3963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.60773673
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.98922294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52430977
  PAW double counting   =     43274.60537051   -43374.43024402
  entropy T*S    EENTRO =        -0.01414636
  eigenvalues    EBANDS =     -5486.74723415
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53702856 eV

  energy without entropy =     -952.52288220  energy(sigma->0) =     -952.52995538


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




--------------------------------------- Iteration      1(  75)  ---------------------------------------


    POTLOK:  cpu time      1.6104: real time      1.6184
    SETDIJ:  cpu time      0.0510: real time      0.0512
     EDDAV:  cpu time    585.3986: real time    590.2390
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9982: real time     12.0823
    MIXING:  cpu time      0.2552: real time      0.2566
    --------------------------------------------
      LOOP:  cpu time    599.3146: real time    604.2486

 eigenvalue-minimisations  :  6184
 total energy-change (2. order) : 0.1972490E-02  (-0.3386701E-03)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1292802 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.878186      0.000000     -1.662232 electrons x Angstroem
 Tr[quadrupol]     -4981.046271

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103610 eV
 added-field ion interaction         48.041646 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32505E-01    rms(broyden)= 0.32505E-01
  rms(prec ) = 0.33151E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9883
  3.2505  2.7035  2.2911  2.2911  2.2281  2.2281  1.5034  1.5034  1.7373  1.7373
  1.0246  1.0246  1.4934  1.3358  1.3358  1.3159  1.3159  0.9788  0.9788  0.5603
  0.5603  0.8919  0.8919  0.6846  0.6846  0.0606  0.0606  0.0749  0.0749  0.0000
  0.1547  0.1547  0.5883  0.5883  0.3940  0.3940  0.3397  0.4585  0.4585  0.5762
  0.5762  0.6425  0.6425  0.6959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.76503214
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.16100746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52645456
  PAW double counting   =     43274.77482440   -43374.59948703
  entropy T*S    EENTRO =        -0.01847975
  eigenvalues    EBANDS =     -5486.72879484
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53505607 eV

  energy without entropy =     -952.51657632  energy(sigma->0) =     -952.52581620


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




--------------------------------------- Iteration      1(  76)  ---------------------------------------


    POTLOK:  cpu time      1.6124: real time      1.6208
    SETDIJ:  cpu time      0.0361: real time      0.0363
     EDDAV:  cpu time    537.1331: real time    541.5796
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.1473: real time     12.2225
    MIXING:  cpu time      0.3577: real time      0.3594
    --------------------------------------------
      LOOP:  cpu time    551.2878: real time    555.8199

 eigenvalue-minimisations  :  5568
 total energy-change (2. order) : 0.1579822E-03  (-0.3092806E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1241432 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.878816      0.000000     -1.663424 electrons x Angstroem
 Tr[quadrupol]     -4981.047135

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103759 eV
 added-field ion interaction         48.076115 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38225E-01    rms(broyden)= 0.38225E-01
  rms(prec ) = 0.46396E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9801
  3.3752  2.6993  2.1396  2.1396  2.2222  1.9625  1.3503  1.3503  1.6162  1.6162
  1.5049  1.5049  1.0634  1.0634  1.1172  1.1172  1.1390  0.6872  0.6872  0.0325
  0.0214  0.0363  0.0561  0.0561  0.2859  0.2859  0.1836  0.6552  0.6552  0.4260
  0.4260  0.7631  0.7631  0.6191  0.6191  0.7440  0.7440  0.6120  0.4103  0.4537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.79935199
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.06725521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52435868
  PAW double counting   =     43274.56958989   -43374.39391568
  entropy T*S    EENTRO =        -0.01991371
  eigenvalues    EBANDS =     -5486.85351594
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53489809 eV

  energy without entropy =     -952.51498437  energy(sigma->0) =     -952.52494123


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




--------------------------------------- Iteration      1(  77)  ---------------------------------------


    POTLOK:  cpu time      1.6179: real time      1.6296
    SETDIJ:  cpu time      0.0486: real time      0.0487
     EDDAV:  cpu time    582.0912: real time    586.6651
       DOS:  cpu time      0.0165: real time      0.0166
    CHARGE:  cpu time     12.2395: real time     12.3299
    MIXING:  cpu time      0.2771: real time      0.2790
    --------------------------------------------
      LOOP:  cpu time    596.2909: real time    600.9688

 eigenvalue-minimisations  :  6064
 total energy-change (2. order) :-0.2219592E-02  (-0.9797111E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1118196 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.879550      0.000000     -1.664814 electrons x Angstroem
 Tr[quadrupol]     -4981.041093

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103932 eV
 added-field ion interaction         48.116289 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.94539E-01    rms(broyden)= 0.94539E-01
  rms(prec ) = 0.12658E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9777
  3.3633  2.6858  2.1910  2.1910  2.1968  2.0555  1.7131  1.2539  1.2539  1.5108
  1.5108  1.3888  1.1206  1.1206  1.2462  1.0925  1.0925  0.7161  0.7161  0.0205
  0.0205  0.0690  0.0690  0.0344  0.2915  0.2915  0.1655  0.8191  0.8191  0.6898
  0.6898  0.3098  0.5464  0.5464  0.7847  0.6731  0.6731  0.5317  0.5317  0.6364
  0.4528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.83935316
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816336.00796162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52686475
  PAW double counting   =     43274.41234251   -43374.23703692
  entropy T*S    EENTRO =        -0.02170217
  eigenvalues    EBANDS =     -5486.95537928
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53711768 eV

  energy without entropy =     -952.51541551  energy(sigma->0) =     -952.52626659


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




--------------------------------------- Iteration      1(  78)  ---------------------------------------


    POTLOK:  cpu time      1.6167: real time      1.6314
    SETDIJ:  cpu time      0.0484: real time      0.0485
     EDDAV:  cpu time    582.6982: real time    587.6524
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9485: real time     12.0437
    MIXING:  cpu time      0.2443: real time      0.2456
    --------------------------------------------
      LOOP:  cpu time    596.5573: real time    601.6228

 eigenvalue-minimisations  :  6184
 total energy-change (2. order) : 0.1124823E-02  (-0.2132278E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1155978 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.879649      0.000000     -1.665001 electrons x Angstroem
 Tr[quadrupol]     -4981.026433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.103955 eV
 added-field ion interaction         48.121672 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.75942E-01    rms(broyden)= 0.75942E-01
  rms(prec ) = 0.10148E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9808
  3.3709  2.6900  2.1713  2.1713  2.2789  2.0995  1.8410  1.3309  1.3309  1.5938
  1.5938  1.3386  1.1529  1.1529  1.2270  1.0209  1.0209  0.7014  0.7014  0.8814
  0.8814  0.0980  0.0980  0.0191  0.0191  0.0204  0.2955  0.2955  0.6927  0.6927
  0.1803  0.5003  0.5003  0.2843  0.7962  0.5700  0.5700  0.6829  0.6829  0.6364
  0.5659  0.4409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.84471303
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.83422205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52633486
  PAW double counting   =     43274.27378331   -43374.09861341
  entropy T*S    EENTRO =        -0.02140265
  eigenvalues    EBANDS =     -5487.13298785
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53599286 eV

  energy without entropy =     -952.51459021  energy(sigma->0) =     -952.52529153


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




--------------------------------------- Iteration      1(  79)  ---------------------------------------


    POTLOK:  cpu time      1.6306: real time      1.6391
    SETDIJ:  cpu time      0.0216: real time      0.0217
     EDDAV:  cpu time    519.6864: real time    523.8327
       DOS:  cpu time      0.0196: real time      0.0196
    CHARGE:  cpu time     12.0041: real time     12.0892
    MIXING:  cpu time      0.2405: real time      0.2419
    --------------------------------------------
      LOOP:  cpu time    533.6028: real time    537.8442

 eigenvalue-minimisations  :  5304
 total energy-change (2. order) : 0.5964057E-03  (-0.1775244E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1177108 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.880400      0.000000     -1.666423 electrons x Angstroem
 Tr[quadrupol]     -4981.011773

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.104133 eV
 added-field ion interaction         48.162784 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64894E-01    rms(broyden)= 0.64894E-01
  rms(prec ) = 0.86755E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9968
  3.2463  2.6934  2.2356  2.2356  2.3244  2.0896  1.7884  1.7884  1.7526  1.3283
  1.3283  1.1550  1.1550  0.7456  0.7456  1.2645  1.2645  1.1493  1.1493  0.1193
  0.1193  0.0216  0.0216  0.0140  0.2911  0.2911  0.8985  0.8985  0.7270  0.7270
  0.5753  0.5753  0.2402  0.2989  0.4960  0.4960  0.7457  0.7457  0.6505  0.6505
  0.4474  0.6364  0.7355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       320.88564718
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.61125026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52574908
  PAW double counting   =     43274.19364389   -43374.01856562
  entropy T*S    EENTRO =        -0.02117955
  eigenvalues    EBANDS =     -5487.39584307
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53539645 eV

  energy without entropy =     -952.51421690  energy(sigma->0) =     -952.52480668


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




--------------------------------------- Iteration      1(  80)  ---------------------------------------


    POTLOK:  cpu time      1.6115: real time      1.6212
    SETDIJ:  cpu time      0.0460: real time      0.0461
     EDDAV:  cpu time    583.0651: real time    587.9072
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     11.9717: real time     12.0495
    MIXING:  cpu time      0.2480: real time      0.2497
    --------------------------------------------
      LOOP:  cpu time    596.9438: real time    601.8753

 eigenvalue-minimisations  :  6136
 total energy-change (2. order) : 0.9177407E-03  (-0.3416425E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1216150 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.882552      0.000000     -1.670497 electrons x Angstroem
 Tr[quadrupol]     -4980.986439

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.104643 eV
 added-field ion interaction         48.280526 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.44750E-01    rms(broyden)= 0.44750E-01
  rms(prec ) = 0.59840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0190
  3.4867  2.6724  2.2398  2.2398  2.3471  1.8852  1.8852  2.0700  1.7932  1.7932
  1.3874  1.3874  1.1045  1.1045  0.7580  0.7580  1.1172  1.1172  1.0231  1.0231
  0.9678  0.9678  0.1036  0.1036  0.0235  0.0235  0.0129  0.3175  0.3175  0.2357
  0.3128  0.6803  0.6803  0.5699  0.5699  0.5144  0.5144  0.7825  0.7825  0.6874
  0.6874  0.7225  0.6175  0.4489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.00287888
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816335.11270271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52326451
  PAW double counting   =     43274.02697292   -43373.85175073
  entropy T*S    EENTRO =        -0.02058236
  eigenvalues    EBANDS =     -5488.00896112
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53447871 eV

  energy without entropy =     -952.51389635  energy(sigma->0) =     -952.52418753


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




--------------------------------------- Iteration      1(  81)  ---------------------------------------


    POTLOK:  cpu time      1.6107: real time      1.6189
    SETDIJ:  cpu time      0.0330: real time      0.0331
     EDDAV:  cpu time    572.4230: real time    577.2891
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time     11.9905: real time     12.0710
    MIXING:  cpu time      0.2423: real time      0.2435
    --------------------------------------------
      LOOP:  cpu time    586.3013: real time    591.2573

 eigenvalue-minimisations  :  5948
 total energy-change (2. order) :-0.4351360E-04  (-0.6889687E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1212786 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.884056      0.000000     -1.673344 electrons x Angstroem
 Tr[quadrupol]     -4980.978445

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105000 eV
 added-field ion interaction         48.362807 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46172E-01    rms(broyden)= 0.46172E-01
  rms(prec ) = 0.61698E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9936
  3.3164  2.6998  2.3777  1.9972  1.9972  2.2121  1.8117  1.8117  1.6790  1.4233
  1.4233  0.8025  0.8025  1.2559  0.9290  0.9290  1.0196  1.0196  0.7338  0.7338
  0.1116  0.1116  0.0051  0.0638  0.0638  0.4166  0.4166  0.9118  0.7724  0.7724
  0.2541  0.2901  0.5663  0.5663  0.6468  0.6468  0.5293  0.5293  0.5795  0.5145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.08480345
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816334.87671193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52205661
  PAW double counting   =     43273.79644359   -43373.62103691
  entropy T*S    EENTRO =        -0.02062389
  eigenvalues    EBANDS =     -5488.32585505
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53452222 eV

  energy without entropy =     -952.51389834  energy(sigma->0) =     -952.52421028


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




--------------------------------------- Iteration      1(  82)  ---------------------------------------


    POTLOK:  cpu time      1.6149: real time      1.6230
    SETDIJ:  cpu time      0.0369: real time      0.0370
     EDDAV:  cpu time    495.6690: real time    499.6115
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9735: real time     12.0561
    MIXING:  cpu time      0.2289: real time      0.2300
    --------------------------------------------
      LOOP:  cpu time    509.5244: real time    513.5588

 eigenvalue-minimisations  :  4952
 total energy-change (2. order) : 0.2639166E-03  (-0.7812354E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1232442 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.884619      0.000000     -1.674409 electrons x Angstroem
 Tr[quadrupol]     -4980.930706

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105133 eV
 added-field ion interaction         48.393586 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.38825E-01    rms(broyden)= 0.38825E-01
  rms(prec ) = 0.50696E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0081
  3.4169  2.7657  2.5004  2.2230  1.9776  1.9776  1.8314  1.8314  1.4843  1.4843
  1.3676  0.7913  0.7913  1.2498  1.2498  0.9139  0.9139  0.9907  0.9907  0.1280
  0.1280  0.0059  0.0670  0.0670  0.9291  0.9291  0.6339  0.6339  0.7638  0.7638
  0.4568  0.4568  0.2153  0.3099  0.7974  0.5074  0.5074  0.5705  0.5705  0.5693
  0.5693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.11544907
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816334.36334263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52252808
  PAW double counting   =     43273.53081723   -43373.35550377
  entropy T*S    EENTRO =        -0.02027788
  eigenvalues    EBANDS =     -5488.87033031
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53425831 eV

  energy without entropy =     -952.51398043  energy(sigma->0) =     -952.52411937


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




--------------------------------------- Iteration      1(  83)  ---------------------------------------


    POTLOK:  cpu time      1.6335: real time      1.6418
    SETDIJ:  cpu time      0.0267: real time      0.0267
     EDDAV:  cpu time    501.6961: real time    505.6287
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0235: real time     12.1058
    MIXING:  cpu time      0.2448: real time      0.2464
    --------------------------------------------
      LOOP:  cpu time    515.6257: real time    519.6506

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) :-0.2725122E-03  (-0.1473777E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1210264 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.887330      0.000000     -1.679539 electrons x Angstroem
 Tr[quadrupol]     -4980.910493

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.105779 eV
 added-field ion interaction         48.541865 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.49476E-01    rms(broyden)= 0.49476E-01
  rms(prec ) = 0.65435E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0144
  3.6755  2.6768  2.2830  2.1329  2.1329  1.8552  1.8552  1.9619  1.5840  1.5840
  1.4824  1.2507  1.2507  0.8078  0.8078  1.1192  1.1192  0.9035  0.9035  0.1273
  0.1273  1.0571  0.0060  0.0675  0.0869  0.5688  0.5688  0.5867  0.5867  0.7656
  0.7656  0.9021  0.2665  0.3179  0.5097  0.5097  0.4161  0.7098  0.5799  0.5799
  0.5452  0.5689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.26308238
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816333.88921614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.52014513
  PAW double counting   =     43273.35550913   -43373.17995125
  entropy T*S    EENTRO =        -0.02067171
  eigenvalues    EBANDS =     -5489.48983026
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53453082 eV

  energy without entropy =     -952.51385911  energy(sigma->0) =     -952.52419497


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




--------------------------------------- Iteration      1(  84)  ---------------------------------------


    POTLOK:  cpu time      1.6122: real time      1.6229
    SETDIJ:  cpu time      0.0431: real time      0.0433
     EDDAV:  cpu time    562.8013: real time    567.3377
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9783: real time     12.0521
    MIXING:  cpu time      0.2460: real time      0.2472
    --------------------------------------------
      LOOP:  cpu time    576.6822: real time    581.3043

 eigenvalue-minimisations  :  5912
 total energy-change (2. order) :-0.5518820E-04  (-0.1049265E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1194668 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.890728      0.000000     -1.685972 electrons x Angstroem
 Tr[quadrupol]     -4980.888055

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.106590 eV
 added-field ion interaction         48.727788 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57233E-01    rms(broyden)= 0.57233E-01
  rms(prec ) = 0.76023E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0335
  3.8769  2.6326  2.6326  2.0003  2.0003  2.1444  1.9457  1.9457  1.5594  1.5594
  1.4681  1.4681  1.4847  1.2446  0.7963  0.7963  1.0734  1.0734  0.6350  0.6350
  0.1366  0.1366  0.0055  0.0566  0.1516  0.1516  0.8166  0.8166  0.7344  0.7344
  0.8947  0.7464  0.7464  0.5077  0.5077  0.3199  0.3642  0.7512  0.5593  0.5593
  0.6289  0.6289  0.5114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.44819320
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816333.27726204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51507162
  PAW double counting   =     43273.35562819   -43373.17954522
  entropy T*S    EENTRO =        -0.02092468
  eigenvalues    EBANDS =     -5490.28214896
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53458601 eV

  energy without entropy =     -952.51366132  energy(sigma->0) =     -952.52412367


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




--------------------------------------- Iteration      1(  85)  ---------------------------------------


    POTLOK:  cpu time      1.6444: real time      1.6533
    SETDIJ:  cpu time      0.0134: real time      0.0135
     EDDAV:  cpu time    585.6023: real time    590.2437
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0136: real time     12.0879
    MIXING:  cpu time      0.2590: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    599.5339: real time    604.2603

 eigenvalue-minimisations  :  6224
 total energy-change (2. order) :-0.1196072E-03  (-0.1772951E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1175335 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.894122      0.000000     -1.692396 electrons x Angstroem
 Tr[quadrupol]     -4980.860974

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107404 eV
 added-field ion interaction         48.913443 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68669E-01    rms(broyden)= 0.68669E-01
  rms(prec ) = 0.90659E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0589
  4.4553  2.5597  2.5597  2.2425  2.2425  2.0298  2.0298  1.9337  1.5214  1.5214
  1.5029  1.5029  1.4671  1.4671  0.9143  0.9143  1.0238  1.0238  0.7596  0.7596
  0.1226  0.1226  0.0012  0.0557  0.0557  0.5585  0.5585  0.9416  0.5094  0.5094
  0.8153  0.8153  0.7017  0.7017  0.7470  0.7470  0.2371  0.3200  0.6584  0.6584
  0.6472  0.6472  0.4871  0.5401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.63303445
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816332.66074779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51186141
  PAW double counting   =     43273.41147147   -43373.23510736
  entropy T*S    EENTRO =        -0.02124512
  eigenvalues    EBANDS =     -5491.08037458
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53470561 eV

  energy without entropy =     -952.51346050  energy(sigma->0) =     -952.52408306


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




--------------------------------------- Iteration      1(  86)  ---------------------------------------


    POTLOK:  cpu time      1.6026: real time      1.6109
    SETDIJ:  cpu time      0.0675: real time      0.0677
     EDDAV:  cpu time    567.9219: real time    572.4542
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time     11.9737: real time     12.0507
    MIXING:  cpu time      0.2366: real time      0.2378
    --------------------------------------------
      LOOP:  cpu time    581.8036: real time    586.4225

 eigenvalue-minimisations  :  5944
 total energy-change (2. order) : 0.1924134E-04  (-0.4094426E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1168444 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.896215      0.000000     -1.696358 electrons x Angstroem
 Tr[quadrupol]     -4980.843933

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.107908 eV
 added-field ion interaction         49.027957 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.72738E-01    rms(broyden)= 0.72738E-01
  rms(prec ) = 0.95931E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0376
  3.3268  2.5699  2.5699  2.2682  2.0794  2.0794  1.8398  1.8398  1.6650  1.6650
  1.2776  1.2776  1.0792  1.0792  1.2835  0.8594  0.8594  0.9769  0.9769  0.0066
  0.0499  0.0499  0.7353  0.7353  0.1627  0.1627  0.2344  0.2344  0.5632  0.5632
  0.8447  0.8447  0.7945  0.7945  0.6512  0.6512  0.3595  0.3595  0.5852  0.5495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.74704507
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816332.28260312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.51017831
  PAW double counting   =     43273.39349189   -43373.21715545
  entropy T*S    EENTRO =        -0.02134185
  eigenvalues    EBANDS =     -5491.57070313
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53468637 eV

  energy without entropy =     -952.51334453  energy(sigma->0) =     -952.52401545


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




--------------------------------------- Iteration      1(  87)  ---------------------------------------


    POTLOK:  cpu time      1.6295: real time      1.6380
    SETDIJ:  cpu time      0.0478: real time      0.0479
     EDDAV:  cpu time    500.2728: real time    504.1633
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time     12.0135: real time     12.0867
    MIXING:  cpu time      0.2462: real time      0.2474
    --------------------------------------------
      LOOP:  cpu time    514.2108: real time    518.1844

 eigenvalue-minimisations  :  5016
 total energy-change (2. order) : 0.6335740E-03  (-0.7335425E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1181824 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.899014      0.000000     -1.701656 electrons x Angstroem
 Tr[quadrupol]     -4980.814587

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.108583 eV
 added-field ion interaction         49.181070 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.65214E-01    rms(broyden)= 0.65214E-01
  rms(prec ) = 0.86159E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0677
  3.4277  2.8068  2.8068  2.3306  2.0160  2.0160  2.0174  2.0174  1.8532  1.2736
  1.2736  1.4991  1.0704  1.0704  1.2798  1.2798  0.8672  0.8672  0.9808  0.9808
  0.0066  0.0620  0.0620  0.1479  0.1479  0.2660  0.2660  0.5626  0.5626  0.7466
  0.7466  0.8806  0.8806  0.7647  0.7647  0.6231  0.6231  0.3568  0.3568  0.6351
  0.5770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       321.89948319
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816331.68041392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50671812
  PAW double counting   =     43273.46790273   -43373.29161683
  entropy T*S    EENTRO =        -0.02114350
  eigenvalues    EBANDS =     -5492.32138450
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53405280 eV

  energy without entropy =     -952.51290930  energy(sigma->0) =     -952.52348105


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




--------------------------------------- Iteration      1(  88)  ---------------------------------------


    POTLOK:  cpu time      1.6019: real time      1.6162
    SETDIJ:  cpu time      0.0495: real time      0.0496
     EDDAV:  cpu time    621.5336: real time    627.2530
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time     11.9618: real time     12.0521
    MIXING:  cpu time      0.3302: real time      0.3321
    --------------------------------------------
      LOOP:  cpu time    635.4815: real time    641.3075

 eigenvalue-minimisations  :  6744
 total energy-change (2. order) : 0.1437881E-03  (-0.2129014E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1177093 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.903215      0.000000     -1.709607 electrons x Angstroem
 Tr[quadrupol]     -4980.772788

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.109600 eV
 added-field ion interaction         49.410885 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68198E-01    rms(broyden)= 0.68198E-01
  rms(prec ) = 0.89535E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0819
  4.2386  2.6979  2.6979  2.2838  2.0852  2.0852  2.0321  2.0321  1.8424  1.1508
  1.1508  1.2434  1.2434  1.4987  1.3653  1.3653  0.8675  0.8675  1.0183  1.0183
  0.0107  0.0534  0.0534  0.2260  0.2260  0.1450  0.1938  0.5160  0.5160  0.3746
  0.3746  0.7553  0.7553  0.8930  0.8930  0.6723  0.6723  0.7587  0.7587  0.6549
  0.5754  0.5754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.12828064
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816330.87923962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50482743
  PAW double counting   =     43273.67556324   -43373.49945819
  entropy T*S    EENTRO =        -0.02123179
  eigenvalues    EBANDS =     -5493.34905263
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53390901 eV

  energy without entropy =     -952.51267722  energy(sigma->0) =     -952.52329312


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




--------------------------------------- Iteration      1(  89)  ---------------------------------------


    POTLOK:  cpu time      1.8411: real time      1.8521
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time    568.4266: real time    573.0085
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0061: real time     12.0863
    MIXING:  cpu time      0.2410: real time      0.2424
    --------------------------------------------
      LOOP:  cpu time    582.5270: real time    587.2016

 eigenvalue-minimisations  :  6008
 total energy-change (2. order) : 0.1414748E-03  (-0.8450165E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1173018 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.907377      0.000000     -1.717486 electrons x Angstroem
 Tr[quadrupol]     -4980.742143

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.110612 eV
 added-field ion interaction         49.638589 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.68939E-01    rms(broyden)= 0.68939E-01
  rms(prec ) = 0.91046E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0921
  4.2509  2.6423  2.6423  2.5309  2.0976  2.0976  2.0343  2.0343  1.9263  1.1916
  1.1916  1.5435  1.5435  1.3693  1.2527  1.2527  1.0296  1.0296  0.8547  0.8547
  0.0089  0.0564  0.6083  0.6083  0.0992  0.1418  0.2191  0.2796  0.2796  0.4566
  0.4566  0.3528  0.8931  0.8931  0.6742  0.6742  0.7516  0.7516  0.7806  0.7806
  0.6280  0.6280  0.5669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.35497279
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816330.17745198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50295300
  PAW double counting   =     43273.76810875   -43373.59192045
  entropy T*S    EENTRO =        -0.02125846
  eigenvalues    EBANDS =     -5494.27557309
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53376754 eV

  energy without entropy =     -952.51250907  energy(sigma->0) =     -952.52313830


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




--------------------------------------- Iteration      1(  90)  ---------------------------------------


    POTLOK:  cpu time      1.6131: real time      1.6232
    SETDIJ:  cpu time      0.0622: real time      0.0624
     EDDAV:  cpu time    590.8945: real time    595.5224
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time     11.9846: real time     12.0577
    MIXING:  cpu time      0.2530: real time      0.2542
    --------------------------------------------
      LOOP:  cpu time    604.8086: real time    609.5213

 eigenvalue-minimisations  :  6280
 total energy-change (2. order) : 0.2443590E-03  (-0.6784170E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1183419 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.910980      0.000000     -1.724306 electrons x Angstroem
 Tr[quadrupol]     -4980.710323

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.111493 eV
 added-field ion interaction         49.835698 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62330E-01    rms(broyden)= 0.62330E-01
  rms(prec ) = 0.82428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1053
  4.2304  2.6510  2.6510  2.3434  2.3434  2.2205  2.0415  2.0415  1.3686  1.3686
  1.9336  1.6547  1.6547  1.2720  1.2720  1.3414  1.0261  1.0261  0.8632  0.8632
  0.0087  0.0534  0.1323  0.1323  0.2117  0.2117  0.2700  0.9595  0.7242  0.7242
  0.3506  0.5532  0.5532  0.7575  0.7575  0.6531  0.6531  0.7833  0.7833  0.8380
  0.4914  0.4914  0.6308  0.7437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.55120171
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816329.53240820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50212222
  PAW double counting   =     43273.86538656   -43373.68913404
  entropy T*S    EENTRO =        -0.02109839
  eigenvalues    EBANDS =     -5495.11599494
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53352318 eV

  energy without entropy =     -952.51242479  energy(sigma->0) =     -952.52297398


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




--------------------------------------- Iteration      1(  91)  ---------------------------------------


    POTLOK:  cpu time      1.6097: real time      1.6177
    SETDIJ:  cpu time      0.0548: real time      0.0550
     EDDAV:  cpu time    561.1074: real time    565.5780
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time     11.9831: real time     12.0744
    MIXING:  cpu time      0.2313: real time      0.2328
    --------------------------------------------
      LOOP:  cpu time    574.9878: real time    579.5593

 eigenvalue-minimisations  :  5844
 total energy-change (2. order) :-0.1172197E-03  (-0.3949853E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1179763 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.914401      0.000000     -1.730781 electrons x Angstroem
 Tr[quadrupol]     -4980.681740

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112332 eV
 added-field ion interaction         50.022837 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.64138E-01    rms(broyden)= 0.64138E-01
  rms(prec ) = 0.84661E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1329
  4.2245  2.7036  2.7036  2.5071  2.5071  2.3122  1.8586  1.8586  1.8726  1.5704
  1.5361  1.5361  1.2631  1.2631  1.1123  1.1123  0.9262  0.9262  0.0037  0.0424
  0.1239  0.1239  0.8013  0.8013  0.7266  0.7266  0.5224  0.5224  0.8691  0.8691
  0.1901  0.2856  0.3044  0.5536  0.5536  0.8176  0.7281  0.7281  0.6136  0.6136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.73750161
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816328.91936773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.50065422
  PAW double counting   =     43273.88924410   -43373.71289141
  entropy T*S    EENTRO =        -0.02116355
  eigenvalues    EBANDS =     -5495.91401955
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53364040 eV

  energy without entropy =     -952.51247685  energy(sigma->0) =     -952.52305862


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




--------------------------------------- Iteration      1(  92)  ---------------------------------------


    POTLOK:  cpu time      1.6073: real time      1.6159
    SETDIJ:  cpu time      0.0784: real time      0.0786
     EDDAV:  cpu time    541.9424: real time    546.3708
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9440: real time     12.0291
    MIXING:  cpu time      0.2273: real time      0.2289
    --------------------------------------------
      LOOP:  cpu time    555.8006: real time    560.3245

 eigenvalue-minimisations  :  5624
 total energy-change (2. order) : 0.5682313E-04  (-0.5950786E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1187016 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.916697      0.000000     -1.735127 electrons x Angstroem
 Tr[quadrupol]     -4980.653454

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.112896 eV
 added-field ion interaction         50.148454 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.60946E-01    rms(broyden)= 0.60946E-01
  rms(prec ) = 0.80053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1564
  4.1781  2.7133  2.7133  2.6755  2.5732  2.5732  2.2825  1.8463  1.8463  1.7058
  1.7058  1.6347  1.2783  1.2783  1.2291  0.0032  0.8550  0.8550  0.9449  0.9449
  0.0439  0.1148  0.1591  0.1591  0.7110  0.7110  0.2917  0.2917  0.4734  0.4734
  0.9565  0.8644  0.8644  0.8087  0.8087  0.6862  0.6862  0.7331  0.6021  0.6021
  0.5350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.86255373
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816328.39298196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49887214
  PAW double counting   =     43273.85430388   -43373.67797510
  entropy T*S    EENTRO =        -0.02108575
  eigenvalues    EBANDS =     -5496.56367243
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53358357 eV

  energy without entropy =     -952.51249782  energy(sigma->0) =     -952.52304070


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




--------------------------------------- Iteration      1(  93)  ---------------------------------------


    POTLOK:  cpu time      1.6286: real time      1.6421
    SETDIJ:  cpu time      0.0308: real time      0.0308
     EDDAV:  cpu time    511.7508: real time    515.8578
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time     12.0288: real time     12.1077
    MIXING:  cpu time      0.2380: real time      0.2391
    --------------------------------------------
      LOOP:  cpu time    525.6785: real time    529.8792

 eigenvalue-minimisations  :  5208
 total energy-change (2. order) :-0.7169024E-04  (-0.1464631E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1185852 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.918486      0.000000     -1.738512 electrons x Angstroem
 Tr[quadrupol]     -4980.633179

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113337 eV
 added-field ion interaction         50.246296 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.61758E-01    rms(broyden)= 0.61758E-01
  rms(prec ) = 0.80992E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1540
  4.1577  2.7769  2.7769  2.7321  2.5161  2.5161  2.2791  2.0407  1.7951  1.7951
  1.6122  1.6122  1.3311  1.3311  1.2145  1.2145  0.6530  0.6530  0.0033  0.0428
  0.1955  0.1955  0.1141  0.8640  0.8640  0.9436  0.9436  0.2432  0.2432  0.8668
  0.8668  0.7064  0.7064  0.8277  0.6335  0.6335  0.7447  0.7447  0.4041  0.5391
  0.5391  0.5937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       322.95995498
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816328.01443318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49807014
  PAW double counting   =     43273.85187428   -43373.67557077
  entropy T*S    EENTRO =        -0.02110399
  eigenvalues    EBANDS =     -5497.03884862
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53365526 eV

  energy without entropy =     -952.51255128  energy(sigma->0) =     -952.52310327


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




--------------------------------------- Iteration      1(  94)  ---------------------------------------


    POTLOK:  cpu time      1.6211: real time      1.6296
    SETDIJ:  cpu time      0.0449: real time      0.0451
     EDDAV:  cpu time    483.8272: real time    487.6635
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9746: real time     12.0509
    MIXING:  cpu time      0.2436: real time      0.2453
    --------------------------------------------
      LOOP:  cpu time    497.7126: real time    501.6355

 eigenvalue-minimisations  :  4864
 total energy-change (2. order) :-0.8783688E-04  (-0.3830033E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1184572 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.919827      0.000000     -1.741050 electrons x Angstroem
 Tr[quadrupol]     -4980.618628

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.113669 eV
 added-field ion interaction         50.319656 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.62500E-01    rms(broyden)= 0.62500E-01
  rms(prec ) = 0.81881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1617
  4.2527  2.8984  2.8984  2.8193  2.8193  2.2794  2.0837  2.0837  1.9985  1.5738
  1.5738  1.6176  1.1154  1.1154  1.0726  1.0726  1.2650  1.2650  0.0035  0.0529
  0.7848  0.7848  0.1074  0.1510  0.2889  0.2889  0.2371  1.0713  0.9608  0.9608
  0.7297  0.7297  0.7716  0.7716  0.5388  0.5388  0.5120  0.5120  0.7796  0.7021
  0.7021  0.5361  0.6332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.03298304
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816327.73355466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49765925
  PAW double counting   =     43273.80399910   -43373.62765055
  entropy T*S    EENTRO =        -0.02112113
  eigenvalues    EBANDS =     -5497.39246005
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53374310 eV

  energy without entropy =     -952.51262197  energy(sigma->0) =     -952.52318253


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




--------------------------------------- Iteration      1(  95)  ---------------------------------------


    POTLOK:  cpu time      1.6147: real time      1.6231
    SETDIJ:  cpu time      0.0442: real time      0.0443
     EDDAV:  cpu time    502.6719: real time    506.6284
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time     12.0164: real time     12.1030
    MIXING:  cpu time      0.2480: real time      0.2496
    --------------------------------------------
      LOOP:  cpu time    516.5975: real time    520.6506

 eigenvalue-minimisations  :  5056
 total energy-change (2. order) :-0.7582297E-04  (-0.1734855E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1190556 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.924294      0.000000     -1.749506 electrons x Angstroem
 Tr[quadrupol]     -4980.571299

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114775 eV
 added-field ion interaction         50.564032 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.59238E-01    rms(broyden)= 0.59238E-01
  rms(prec ) = 0.77461E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1979
  4.9030  3.5011  2.7857  2.6413  2.6413  2.4918  2.4918  2.2600  2.0101  1.6172
  1.6172  1.2978  1.2978  1.5411  1.5411  1.1989  1.1989  0.0050  0.0527  0.8646
  0.8646  0.1075  0.1389  0.2679  0.2679  0.2508  0.9589  0.9589  0.8857  0.8857
  0.5988  0.5988  0.6722  0.6722  0.5047  0.5047  0.4808  0.6963  0.6963  0.8813
  0.7366  0.7366  0.7595  0.6224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.27625257
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816326.81580375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49684983
  PAW double counting   =     43273.71206794   -43373.53575019
  entropy T*S    EENTRO =        -0.02102454
  eigenvalues    EBANDS =     -5498.55281268
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53381892 eV

  energy without entropy =     -952.51279439  energy(sigma->0) =     -952.52330666


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




--------------------------------------- Iteration      1(  96)  ---------------------------------------


    POTLOK:  cpu time      1.6100: real time      1.6216
    SETDIJ:  cpu time      0.0537: real time      0.0539
     EDDAV:  cpu time    660.1604: real time    665.5979
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9644: real time     12.0438
    MIXING:  cpu time      0.2353: real time      0.2365
    --------------------------------------------
      LOOP:  cpu time    674.0250: real time    679.5550

 eigenvalue-minimisations  :  7184
 total energy-change (2. order) :-0.2230190E-03  (-0.9712134E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1201066 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.933357      0.000000     -1.766660 electrons x Angstroem
 Tr[quadrupol]     -4980.477003

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117037 eV
 added-field ion interaction         51.059820 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.53667E-01    rms(broyden)= 0.53667E-01
  rms(prec ) = 0.69586E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1679
  4.7022  2.7883  2.7883  2.3165  2.3165  2.1667  2.1667  2.0154  2.0154  1.5720
  1.5720  1.6658  1.4751  1.1939  1.1939  1.0482  1.0482  0.0029  1.1282  0.0712
  0.1144  0.7428  0.7428  0.3088  0.3088  0.2639  0.2809  0.8420  0.8420  0.6993
  0.6993  0.5966  0.5966  0.4976  0.4976  0.7215  0.7215  0.6545  0.6545  0.6831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.76977847
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816324.96972692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49536312
  PAW double counting   =     43273.63392980   -43373.45735004
  entropy T*S    EENTRO =        -0.02084127
  eigenvalues    EBANDS =     -5500.89159701
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53404194 eV

  energy without entropy =     -952.51320068  energy(sigma->0) =     -952.52362131


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




--------------------------------------- Iteration      1(  97)  ---------------------------------------


    POTLOK:  cpu time      1.6144: real time      1.6242
    SETDIJ:  cpu time      0.0489: real time      0.0491
     EDDAV:  cpu time    600.1211: real time    604.9210
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     12.0230: real time     12.1027
    MIXING:  cpu time      0.2236: real time      0.2246
    --------------------------------------------
      LOOP:  cpu time    614.0327: real time    618.9234

 eigenvalue-minimisations  :  6404
 total energy-change (2. order) : 0.4780989E-03  (-0.2712147E-04)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1213772 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.925159      0.000000     -1.751143 electrons x Angstroem
 Tr[quadrupol]     -4980.575156

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.114990 eV
 added-field ion interaction         50.611343 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46969E-01    rms(broyden)= 0.46969E-01
  rms(prec ) = 0.61157E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1825
  4.8672  3.1730  2.4147  2.4147  2.3931  2.3057  2.3057  2.1406  1.9054  1.6002
  1.6002  1.7198  1.4549  1.3307  1.3307  0.0028  1.0089  1.0089  0.0592  0.1585
  0.1585  0.7941  0.7941  0.5389  0.5389  0.9717  0.9717  0.3337  0.3337  0.4349
  0.4349  0.8288  0.8288  0.7371  0.7371  0.6015  0.6015  0.5891  0.5891  0.7339
  0.7339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.32334905
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816326.72351856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49964651
  PAW double counting   =     43273.56059229   -43373.38360811
  entropy T*S    EENTRO =        -0.02063027
  eigenvalues    EBANDS =     -5498.69579665
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53356384 eV

  energy without entropy =     -952.51293357  energy(sigma->0) =     -952.52324871


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




--------------------------------------- Iteration      1(  98)  ---------------------------------------


    POTLOK:  cpu time      1.6089: real time      1.6173
    SETDIJ:  cpu time      0.0577: real time      0.0579
     EDDAV:  cpu time    532.0493: real time    536.2794
       DOS:  cpu time      0.0112: real time      0.0113
    CHARGE:  cpu time     11.9803: real time     12.0595
    MIXING:  cpu time      0.2357: real time      0.2372
    --------------------------------------------
      LOOP:  cpu time    545.9432: real time    550.2625

 eigenvalue-minimisations  :  5512
 total energy-change (2. order) :-0.1413299E-04  (-0.5752004E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1219364 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.929330      0.000000     -1.759037 electrons x Angstroem
 Tr[quadrupol]     -4980.540478

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.116029 eV
 added-field ion interaction         50.839509 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.42965E-01    rms(broyden)= 0.42965E-01
  rms(prec ) = 0.56211E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1803
  4.7835  3.2300  2.4520  2.4520  2.4687  2.2525  2.2525  2.1970  1.6798  1.6798
  1.7752  1.7752  1.4594  1.3235  1.3235  1.1437  1.1437  0.9913  0.9913  0.0030
  0.0682  0.1624  0.1624  0.9809  0.6626  0.6626  0.5860  0.5860  0.3781  0.3781
  0.3465  0.3465  0.8028  0.8028  0.7201  0.7201  0.4989  0.5928  0.5928  0.6555
  0.7454  0.7454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.55047527
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816325.95024833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49937700
  PAW double counting   =     43273.59302588   -43373.41607157
  entropy T*S    EENTRO =        -0.02049800
  eigenvalues    EBANDS =     -5499.69604013
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53357798 eV

  energy without entropy =     -952.51307998  energy(sigma->0) =     -952.52332898


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




--------------------------------------- Iteration      1(  99)  ---------------------------------------


    POTLOK:  cpu time      1.6301: real time      1.6382
    SETDIJ:  cpu time      0.0489: real time      0.0490
     EDDAV:  cpu time    525.7085: real time    530.2715
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time     12.0264: real time     12.1030
    MIXING:  cpu time      0.2418: real time      0.2431
    --------------------------------------------
      LOOP:  cpu time    539.6572: real time    544.3065

 eigenvalue-minimisations  :  5424
 total energy-change (2. order) :-0.4998081E-05  (-0.2003062E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1232671 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.936803      0.000000     -1.773183 electrons x Angstroem
 Tr[quadrupol]     -4980.474315

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.117903 eV
 added-field ion interaction         51.248359 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36090E-01    rms(broyden)= 0.36090E-01
  rms(prec ) = 0.46864E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2000
  4.8686  3.5488  2.6943  2.4068  2.4068  2.1941  2.1941  1.9451  1.9451  2.0724
  1.8145  1.8145  1.5108  1.2989  1.2989  1.1853  1.1853  1.0569  1.0569  0.0026
  0.8111  0.8111  0.0502  0.0991  0.8825  0.8825  0.2128  0.5245  0.5245  0.3864
  0.3864  0.3440  0.3440  0.9343  0.6590  0.6590  0.5487  0.7499  0.6731  0.6442
  0.6442  0.6640  0.6640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       323.95745214
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816324.51589820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49723558
  PAW double counting   =     43273.59780247   -43373.42066216
  entropy T*S    EENTRO =        -0.02022421
  eigenvalues    EBANDS =     -5501.53569049
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53358298 eV

  energy without entropy =     -952.51335876  energy(sigma->0) =     -952.52347087


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




--------------------------------------- Iteration      1( 100)  ---------------------------------------


    POTLOK:  cpu time      1.6105: real time      1.6188
    SETDIJ:  cpu time      0.0650: real time      0.0651
     EDDAV:  cpu time    631.9602: real time    637.7088
       DOS:  cpu time      0.0189: real time      0.0190
    CHARGE:  cpu time     11.9348: real time     12.0231
    MIXING:  cpu time      0.2591: real time      0.2606
    --------------------------------------------
      LOOP:  cpu time    645.8485: real time    651.6954

 eigenvalue-minimisations  :  6800
 total energy-change (2. order) :-0.2332406E-03  (-0.2883221E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1243830 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.946656      0.000000     -1.791833 electrons x Angstroem
 Tr[quadrupol]     -4980.390433

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.120396 eV
 added-field ion interaction         51.787378 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.30080E-01    rms(broyden)= 0.30080E-01
  rms(prec ) = 0.38787E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2226
  5.1673  3.6899  2.7729  2.4467  2.4467  2.1161  2.1161  2.2357  2.2357  1.9113
  1.9113  1.8372  1.5030  1.3194  1.3194  1.2269  1.2269  0.0047  0.0551  1.1120
  1.1120  0.8933  0.8933  0.1578  0.1578  0.5418  0.5418  0.8733  0.8733  0.9686
  0.3059  0.3684  0.3684  0.7353  0.7353  0.6316  0.6316  0.4832  0.4832  0.7714
  0.7111  0.6685  0.6157  0.6157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       324.49397822
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816322.67355901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49499064
  PAW double counting   =     43273.51893860   -43373.34160277
  entropy T*S    EENTRO =        -0.01996857
  eigenvalues    EBANDS =     -5503.91299522
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53381622 eV

  energy without entropy =     -952.51384764  energy(sigma->0) =     -952.52383193


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




--------------------------------------- Iteration      1( 101)  ---------------------------------------


    POTLOK:  cpu time      1.6135: real time      1.6218
    SETDIJ:  cpu time      0.0437: real time      0.0438
     EDDAV:  cpu time    606.7454: real time    611.5357
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0120: real time     12.1034
    MIXING:  cpu time      0.2355: real time      0.2369
    --------------------------------------------
      LOOP:  cpu time    620.6513: real time    625.5428

 eigenvalue-minimisations  :  6432
 total energy-change (2. order) :-0.2979519E-03  (-0.5248350E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1268119 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.958771      0.000000     -1.814763 electrons x Angstroem
 Tr[quadrupol]     -4980.294840

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.123497 eV
 added-field ion interaction         52.450090 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.16865E-01    rms(broyden)= 0.16865E-01
  rms(prec ) = 0.21134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2261
  4.9701  3.2854  3.1851  2.4782  2.4782  2.1582  2.1582  1.9464  1.9464  1.7657
  1.6532  1.6532  1.2761  1.2761  1.3198  1.2227  1.2227  0.0003  0.0153  0.1619
  0.1619  1.0314  0.7681  0.7681  0.5356  0.5356  0.8850  0.8850  0.3104  0.3366
  0.7767  0.7767  0.6080  0.6080  0.4449  0.7572  0.7572  0.5669  0.6779  0.6779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.15358886
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816320.52621404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49268275
  PAW double counting   =     43273.54657516   -43373.36927907
  entropy T*S    EENTRO =        -0.01935073
  eigenvalues    EBANDS =     -5506.71851900
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53411417 eV

  energy without entropy =     -952.51476344  energy(sigma->0) =     -952.52443881


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




--------------------------------------- Iteration      1( 102)  ---------------------------------------


    POTLOK:  cpu time      1.6278: real time      1.6367
    SETDIJ:  cpu time      0.0330: real time      0.0331
     EDDAV:  cpu time    572.6052: real time    577.2613
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time     12.0028: real time     12.0785
    MIXING:  cpu time      0.2351: real time      0.2362
    --------------------------------------------
      LOOP:  cpu time    586.5052: real time    591.2471

 eigenvalue-minimisations  :  6080
 total energy-change (2. order) :-0.2845490E-03  (-0.4718324E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1275949 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.964865      0.000000     -1.826299 electrons x Angstroem
 Tr[quadrupol]     -4980.241107

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.125072 eV
 added-field ion interaction         52.783489 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12817E-01    rms(broyden)= 0.12817E-01
  rms(prec ) = 0.15429E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2328
  5.1179  3.3637  3.1449  2.6293  2.6293  2.1501  2.1501  1.9219  1.9219  1.7699
  1.6692  1.6692  1.2967  1.2967  1.3104  1.1884  1.1884  0.0073  0.0349  0.8406
  0.8406  0.1682  0.1682  1.0419  0.9295  0.9295  0.6363  0.6363  0.5611  0.5611
  0.3099  0.3586  0.7025  0.7025  0.4889  0.4889  0.7539  0.7539  0.8770  0.6188
  0.7156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.48541265
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816319.45171331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49272838
  PAW double counting   =     43273.47064474   -43373.29350552
  entropy T*S    EENTRO =        -0.01910003
  eigenvalues    EBANDS =     -5508.12526751
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53439872 eV

  energy without entropy =     -952.51529869  energy(sigma->0) =     -952.52484870


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




--------------------------------------- Iteration      1( 103)  ---------------------------------------


    POTLOK:  cpu time      1.6047: real time      1.6128
    SETDIJ:  cpu time      0.0598: real time      0.0599
     EDDAV:  cpu time    537.3091: real time    541.7603
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9966: real time     12.1010
    MIXING:  cpu time      0.2332: real time      0.2344
    --------------------------------------------
      LOOP:  cpu time    551.2046: real time    555.7697

 eigenvalue-minimisations  :  5560
 total energy-change (2. order) :-0.2756240E-03  (-0.3421768E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1282459 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.970915      0.000000     -1.837749 electrons x Angstroem
 Tr[quadrupol]     -4980.201800

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.126646 eV
 added-field ion interaction         53.114433 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.90221E-02    rms(broyden)= 0.90221E-02
  rms(prec ) = 0.10420E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2436
  5.1589  3.7893  2.7224  2.7224  2.3739  2.3739  2.2955  1.6720  1.6720  1.9275
  1.8301  1.7796  1.6005  1.2892  1.2892  1.2548  1.2548  1.2412  0.0058  0.0331
  0.1898  0.1898  0.8523  0.8523  1.0734  0.5937  0.5937  0.3114  0.3114  0.9078
  0.8303  0.8303  0.6976  0.6976  0.4975  0.4975  0.6178  0.6178  0.6903  0.6903
  0.7117  0.6894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.81478334
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.53766558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49227124
  PAW double counting   =     43273.35345347   -43373.17636616
  entropy T*S    EENTRO =        -0.01888688
  eigenvalues    EBANDS =     -5509.36866566
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53467434 eV

  energy without entropy =     -952.51578746  energy(sigma->0) =     -952.52523090


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




--------------------------------------- Iteration      1( 104)  ---------------------------------------


    POTLOK:  cpu time      1.6087: real time      1.6175
    SETDIJ:  cpu time      0.0542: real time      0.0543
     EDDAV:  cpu time    547.9022: real time    552.5836
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0003: real time     12.0756
    MIXING:  cpu time      0.2621: real time      0.2636
    --------------------------------------------
      LOOP:  cpu time    561.8287: real time    566.5959

 eigenvalue-minimisations  :  5720
 total energy-change (2. order) :-0.2481268E-03  (-0.3527240E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1285690 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.975564      0.000000     -1.846549 electrons x Angstroem
 Tr[quadrupol]     -4980.167099

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127861 eV
 added-field ion interaction         53.368778 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.57935E-02    rms(broyden)= 0.57935E-02
  rms(prec ) = 0.66315E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2671
  5.7041  4.2443  2.7790  2.6943  2.6943  2.2412  2.2412  1.9078  1.9078  1.6691
  1.6691  1.7687  1.6427  1.2653  1.2653  1.3424  1.3424  0.0073  0.0352  0.1920
  0.1920  1.2405  0.8786  0.8786  0.3306  0.3306  0.5680  0.5680  1.0355  0.9322
  0.9322  0.5832  0.5832  0.8354  0.8354  0.6593  0.6593  0.5223  0.5223  0.7250
  0.7250  0.5907  0.7455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.06791221
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816317.80420409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49190043
  PAW double counting   =     43273.17220098   -43372.99497948
  entropy T*S    EENTRO =        -0.01875536
  eigenvalues    EBANDS =     -5510.35539906
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53492247 eV

  energy without entropy =     -952.51616711  energy(sigma->0) =     -952.52554479


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




--------------------------------------- Iteration      1( 105)  ---------------------------------------


    POTLOK:  cpu time      1.6038: real time      1.6128
    SETDIJ:  cpu time      0.0531: real time      0.0532
     EDDAV:  cpu time    492.0156: real time    495.9086
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time     12.0215: real time     12.1061
    MIXING:  cpu time      0.2499: real time      0.2511
    --------------------------------------------
      LOOP:  cpu time    505.9458: real time    509.9337

 eigenvalue-minimisations  :  4944
 total energy-change (2. order) :-0.1130302E-03  (-0.8628468E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1287484 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.977139      0.000000     -1.849530 electrons x Angstroem
 Tr[quadrupol]     -4980.159785

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128274 eV
 added-field ion interaction         53.454919 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.46380E-02    rms(broyden)= 0.46380E-02
  rms(prec ) = 0.51650E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2814
  5.8261  4.7338  2.6737  2.6737  2.6730  2.2635  2.2635  1.9634  1.9634  1.8638
  1.6496  1.6496  1.2888  1.2888  1.4900  1.4095  1.4095  0.0067  0.0356  1.3161
  0.2057  0.2057  0.9076  0.9076  1.1319  1.1319  0.3023  0.3023  0.5754  0.5754
  0.6392  0.6392  0.9412  0.5170  0.5170  0.8290  0.8290  0.6873  0.6873  0.7575
  0.7575  0.6228  0.6228  0.6460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.15364011
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816317.65747138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49226232
  PAW double counting   =     43273.09577351   -43372.91843090
  entropy T*S    EENTRO =        -0.01869564
  eigenvalues    EBANDS =     -5510.58851543
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53503550 eV

  energy without entropy =     -952.51633986  energy(sigma->0) =     -952.52568768


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




--------------------------------------- Iteration      1( 106)  ---------------------------------------


    POTLOK:  cpu time      1.6094: real time      1.6188
    SETDIJ:  cpu time      0.0523: real time      0.0525
     EDDAV:  cpu time    478.0356: real time    482.1442
       DOS:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time     11.9507: real time     12.0450
    MIXING:  cpu time      0.2635: real time      0.2649
    --------------------------------------------
      LOOP:  cpu time    491.9146: real time    496.1285

 eigenvalue-minimisations  :  4800
 total energy-change (2. order) : 0.7280614E-05  (-0.5299591E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1286000 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.976756      0.000000     -1.848806 electrons x Angstroem
 Tr[quadrupol]     -4980.165290

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128174 eV
 added-field ion interaction         53.433982 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.45683E-02    rms(broyden)= 0.45683E-02
  rms(prec ) = 0.53983E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2751
  5.3076  4.3047  2.4653  2.4653  2.1910  2.1910  1.9309  1.9309  1.9430  1.9430
  1.7972  1.5514  1.4825  1.4825  0.0075  1.2843  1.2843  0.0951  1.1312  1.0500
  1.0500  0.9814  0.9814  0.2977  0.2977  0.2964  0.8362  0.8362  0.5522  0.5522
  0.6387  0.6387  0.7373  0.7373  0.4686  0.4686  0.8047  0.7131  0.6389  0.6389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.13280412
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816317.82480799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49255263
  PAW double counting   =     43273.08860405   -43372.91125593
  entropy T*S    EENTRO =        -0.01873004
  eigenvalues    EBANDS =     -5510.40059696
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53502822 eV

  energy without entropy =     -952.51629818  energy(sigma->0) =     -952.52566320


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




--------------------------------------- Iteration      1( 107)  ---------------------------------------


    POTLOK:  cpu time      1.5958: real time      1.6042
    SETDIJ:  cpu time      0.0341: real time      0.0342
     EDDAV:  cpu time    496.0400: real time    500.1879
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0136: real time     12.0918
    MIXING:  cpu time      0.2257: real time      0.2268
    --------------------------------------------
      LOOP:  cpu time    509.9104: real time    514.1461

 eigenvalue-minimisations  :  4976
 total energy-change (2. order) :-0.1319236E-03  (-0.3617783E-05)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1290574 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.980018      0.000000     -1.854979 electrons x Angstroem
 Tr[quadrupol]     -4980.136435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.129032 eV
 added-field ion interaction         53.612420 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13079E-02    rms(broyden)= 0.13079E-02
  rms(prec ) = 0.14767E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2841
  5.2910  4.4533  2.5192  2.5192  2.2369  2.2369  2.2685  2.0361  1.9601  1.9601
  1.7975  1.4624  1.4624  1.5284  0.0087  1.2871  1.2871  0.0956  1.0820  1.0820
  1.1640  0.2540  0.3594  0.3594  0.5416  0.5416  0.8640  0.8640  0.7101  0.7101
  0.9400  0.9400  0.4372  0.5483  0.5483  0.8047  0.7552  0.7552  0.6880  0.6880
  0.6000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.31038400
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816317.31431068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49131987
  PAW double counting   =     43273.08040675   -43372.90295363
  entropy T*S    EENTRO =        -0.01856904
  eigenvalues    EBANDS =     -5511.08783932
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53516014 eV

  energy without entropy =     -952.51659111  energy(sigma->0) =     -952.52587562


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




--------------------------------------- Iteration      1( 108)  ---------------------------------------


    POTLOK:  cpu time      1.6026: real time      1.6112
    SETDIJ:  cpu time      0.0500: real time      0.0502
     EDDAV:  cpu time    504.5047: real time    508.9146
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9612: real time     12.0474
    MIXING:  cpu time      0.2699: real time      0.2712
    --------------------------------------------
      LOOP:  cpu time    518.3897: real time    522.8957

 eigenvalue-minimisations  :  5128
 total energy-change (2. order) : 0.3203908E-04  (-0.4221196E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1292666 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.979444      0.000000     -1.853894 electrons x Angstroem
 Tr[quadrupol]     -4980.134867

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128881 eV
 added-field ion interaction         53.581054 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.74770E-03    rms(broyden)= 0.74769E-03
  rms(prec ) = 0.78983E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2858
  5.3801  4.6361  2.5005  2.5005  2.2161  2.2161  2.3020  1.9883  1.9883  1.8504
  1.8504  1.7156  0.0077  1.4357  1.4357  0.0999  1.1514  1.1514  1.2240  1.1519
  1.1519  1.0256  1.0256  0.2447  0.3605  0.3605  0.5325  0.5325  0.9067  0.9067
  0.8221  0.8221  0.7545  0.7545  0.6578  0.6578  0.4797  0.6155  0.6155  0.5837
  0.6952  0.6952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.27916983
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816317.44887817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49098809
  PAW double counting   =     43273.09541603   -43372.91798926
  entropy T*S    EENTRO =        -0.01850359
  eigenvalues    EBANDS =     -5510.92173292
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53512810 eV

  energy without entropy =     -952.51662451  energy(sigma->0) =     -952.52587631


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




--------------------------------------- Iteration      1( 109)  ---------------------------------------


    POTLOK:  cpu time      1.5945: real time      1.6026
    SETDIJ:  cpu time      0.0155: real time      0.0155
     EDDAV:  cpu time    435.3892: real time    438.7868
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0297: real time     12.1052
    MIXING:  cpu time      0.2441: real time      0.2453
    --------------------------------------------
      LOOP:  cpu time    449.2743: real time    452.7566

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.6348745E-04  (-0.1505428E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1294693 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.977961      0.000000     -1.851087 electrons x Angstroem
 Tr[quadrupol]     -4980.142435

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128491 eV
 added-field ion interaction         53.499924 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13120E-02    rms(broyden)= 0.13120E-02
  rms(prec ) = 0.16593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3024
  5.4169  4.8258  2.5132  2.5132  2.5460  2.2399  2.2399  1.9503  1.9503  2.0042
  2.0042  1.7428  0.0086  1.3613  1.3613  1.5138  0.1051  0.2415  1.2201  1.2201
  1.0799  1.0799  0.3640  0.3640  0.5591  0.5591  0.8534  0.8534  1.0611  1.0611
  1.0215  0.7312  0.7312  0.8626  0.8626  0.4852  0.6096  0.6096  0.7740  0.6000
  0.6000  0.7008  0.6031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.19842891
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816317.73742636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49154210
  PAW double counting   =     43273.12407894   -43372.94666543
  entropy T*S    EENTRO =        -0.01844778
  eigenvalues    EBANDS =     -5510.55297689
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53506461 eV

  energy without entropy =     -952.51661683  energy(sigma->0) =     -952.52584072


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




--------------------------------------- Iteration      1( 110)  ---------------------------------------


    POTLOK:  cpu time      1.5996: real time      1.6084
    SETDIJ:  cpu time      0.0786: real time      0.0788
     EDDAV:  cpu time    448.9317: real time    452.4883
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9816: real time     12.0594
    MIXING:  cpu time      0.2463: real time      0.2481
    --------------------------------------------
      LOOP:  cpu time    462.8390: real time    466.4843

 eigenvalue-minimisations  :  4364
 total energy-change (2. order) : 0.7198454E-04  (-0.1816381E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1295427 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.976255      0.000000     -1.847857 electrons x Angstroem
 Tr[quadrupol]     -4980.147367

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.128043 eV
 added-field ion interaction         53.406565 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.13878E-02    rms(broyden)= 0.13878E-02
  rms(prec ) = 0.18432E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3214
  5.4959  5.2813  2.4176  2.4176  2.5540  2.3811  2.3811  2.1101  2.1101  2.0003
  2.0003  1.7173  1.6438  1.3800  1.3800  0.0076  0.1018  1.1717  1.1717  1.2558
  0.2393  1.1494  1.1494  0.3634  0.3634  0.5617  0.5617  0.9542  0.9542  0.9892
  0.9892  0.8423  0.8423  0.7329  0.7329  0.4617  0.6068  0.6068  0.7777  0.7777
  0.6151  0.6151  0.6854  0.5914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.10551826
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.05349937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49212952
  PAW double counting   =     43273.16291233   -43372.98549592
  entropy T*S    EENTRO =        -0.01842728
  eigenvalues    EBANDS =     -5510.14453207
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53499263 eV

  energy without entropy =     -952.51656535  energy(sigma->0) =     -952.52577899


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




--------------------------------------- Iteration      1( 111)  ---------------------------------------


    POTLOK:  cpu time      1.6007: real time      1.6089
    SETDIJ:  cpu time      0.0309: real time      0.0310
     EDDAV:  cpu time    439.7057: real time    443.3898
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     12.0326: real time     12.1079
    MIXING:  cpu time      0.2403: real time      0.2415
    --------------------------------------------
      LOOP:  cpu time    453.6113: real time    457.3802

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.7581529E-04  (-0.1400512E-06)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1293762 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.974512      0.000000     -1.844559 electrons x Angstroem
 Tr[quadrupol]     -4980.155743

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127586 eV
 added-field ion interaction         53.311242 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.48303E-03    rms(broyden)= 0.48302E-03
  rms(prec ) = 0.63689E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3146
  5.0059  5.0059  2.6313  2.6313  2.6401  2.1661  2.0751  2.0751  1.5967  1.5967
  1.7061  1.6634  1.4003  1.4003  0.0060  1.5454  1.3978  1.3978  0.0922  0.9979
  0.9979  0.3653  0.3653  0.3273  0.9976  0.9976  0.5822  0.5822  0.6710  0.6710
  0.8604  0.8604  0.4649  0.7999  0.7999  0.5613  0.5613  0.6985  0.6985  0.6907

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       326.01065195
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.37389093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49260250
  PAW double counting   =     43273.17942556   -43373.00201956
  entropy T*S    EENTRO =        -0.01847424
  eigenvalues    EBANDS =     -5509.72961398
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53491681 eV

  energy without entropy =     -952.51644258  energy(sigma->0) =     -952.52567970


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




--------------------------------------- Iteration      1( 112)  ---------------------------------------


    POTLOK:  cpu time      1.6201: real time      1.6285
    SETDIJ:  cpu time      0.0140: real time      0.0141
     EDDAV:  cpu time    431.1795: real time    434.6034
       DOS:  cpu time      0.0046: real time      0.0046
    CHARGE:  cpu time     11.9853: real time     12.0679
    MIXING:  cpu time      0.2298: real time      0.2313
    --------------------------------------------
      LOOP:  cpu time    445.0333: real time    448.5498

 eigenvalue-minimisations  :  4096
 total energy-change (2. order) : 0.2909628E-04  (-0.8151992E-07)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1293019 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.973757      0.000000     -1.843129 electrons x Angstroem
 Tr[quadrupol]     -4980.156123

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127388 eV
 added-field ion interaction         53.269909 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.88788E-04    rms(broyden)= 0.88768E-04
  rms(prec ) = 0.11380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3146
  4.9891  4.9891  2.6301  2.6301  2.6519  2.1364  2.1364  2.0401  2.0401  1.6132
  1.6132  1.4730  1.4730  1.6739  1.6327  0.0076  1.3401  1.3401  0.1051  1.0044
  1.0044  0.3123  0.3671  0.3671  0.6761  0.6761  0.9711  0.9711  0.9082  0.9082
  0.8127  0.8127  0.5914  0.5914  0.8682  0.4561  0.4970  0.5783  0.6672  0.6672
  0.6750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.96951641
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.51096784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49280920
  PAW double counting   =     43273.18104828   -43373.00362173
  entropy T*S    EENTRO =        -0.01849876
  eigenvalues    EBANDS =     -5509.55157519
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53488772 eV

  energy without entropy =     -952.51638896  energy(sigma->0) =     -952.52563834


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




--------------------------------------- Iteration      1( 113)  ---------------------------------------


    POTLOK:  cpu time      1.5986: real time      1.6068
    SETDIJ:  cpu time      0.0672: real time      0.0674
     EDDAV:  cpu time    432.6370: real time    436.1354
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time     11.9760: real time     12.0653
    MIXING:  cpu time      0.2313: real time      0.2330
    --------------------------------------------
      LOOP:  cpu time    446.5113: real time    450.1090

 eigenvalue-minimisations  :  4184
 total energy-change (2. order) : 0.6880706E-05  (-0.1618050E-07)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1292735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.973548      0.000000     -1.842734 electrons x Angstroem
 Tr[quadrupol]     -4980.152426

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127334 eV
 added-field ion interaction         53.258516 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.12817E-03    rms(broyden)= 0.12817E-03
  rms(prec ) = 0.17582E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3269
  5.1924  4.9344  2.9531  2.5681  2.5681  2.3309  2.1583  2.0651  2.0651  0.0074
  1.4572  1.4572  1.5781  1.5781  1.6745  1.6365  0.0946  1.2897  1.2897  1.0707
  1.0707  1.2387  0.3482  0.3482  0.3379  0.5880  0.5880  0.7073  0.7073  0.9394
  0.9394  0.8614  0.8614  0.4714  0.5121  0.5823  0.8753  0.8753  0.7016  0.7016
  0.8219  0.6828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.95817815
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.55380494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49286135
  PAW double counting   =     43273.17966855   -43373.00222593
  entropy T*S    EENTRO =        -0.01850688
  eigenvalues    EBANDS =     -5509.49745304
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53488084 eV

  energy without entropy =     -952.51637395  energy(sigma->0) =     -952.52562740


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




--------------------------------------- Iteration      1( 114)  ---------------------------------------


    POTLOK:  cpu time      1.6003: real time      1.6107
    SETDIJ:  cpu time      0.0465: real time      0.0467
     EDDAV:  cpu time    430.0450: real time    433.5019
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time    431.6930: real time    435.1604

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.2314628E-06  (-0.1070451E-07)
 number of electron     480.0000001 magnetization 
 augmentation part       14.1292735 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           0.973482      0.000000     -1.842609 electrons x Angstroem
 Tr[quadrupol]     -4980.145543

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.127316 eV
 added-field ion interaction         53.254894 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       325.95457399
  Ewald energy   TEWEN  =    798577.78564913
  -Hartree energ DENC   =   -816318.56613612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1710.49289578
  PAW double counting   =     43273.18083241   -43373.00337314
  entropy T*S    EENTRO =        -0.01850683
  eigenvalues    EBANDS =     -5509.48156859
  atomic energy  EATOM  =     20361.12075277
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -952.53488061 eV

  energy without entropy =     -952.51637378  energy(sigma->0) =     -952.52562719


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




 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 -62.1105       2 -56.5992       3 -57.0482       4 -56.8999       5 -57.3461
       6 -61.5243       7 -57.1967       8 -57.6440       9 -60.6227      10 -57.4951
      11 -57.9419      12 -57.7929      13 -58.2397      14 -61.2299      15 -60.1760
      16 -60.7715      17 -58.5376      18 -58.3886      19 -58.8354      20 -58.6865
      21 -59.1333      22 -60.9202      23 -60.4733      24 -58.9843      25 -59.4312
      26 -60.0270      27 -59.5802      28 -59.2823      29 -59.7292      30 -58.0908
      31 -59.8781      32 -61.0642      33 -55.9093      34 -56.1338      35 -55.4908
      36 -62.0920      37 -56.0241      38 -61.6200      39 -56.4575      40 -60.3249
      41 -55.5867      42 -56.7486      43 -55.6021      44 -62.1369      45 -61.3645
      46 -56.3038      47 -55.6238      48 -62.3709      49 -44.2938      50 -43.4012
      51 -42.2097      52 -42.6565      53 -44.7416      54 -43.8480      55 -40.1254
      56 -42.5075      57 -42.9544      58 -42.3586      59 -45.4110      60 -42.8054
      61 -43.2523      62 -46.4762      63 -39.1395      64 -46.2237      65 -43.1033
      66 -43.5502      67 -39.2682      68 -46.2850      69 -42.0608      70 -39.2587
      71 -40.5704      72 -40.2763      73 -40.4208      74 -40.8692      75 -45.3565
      76 -44.8811      77 -39.8329      78 -40.7208      79 -41.1672      80 -44.4442
      81 -45.1858      82 -41.9118      83 -46.1198      84 -41.4651      85 -39.9621
      86 -44.1459      87 -39.4590      88 -41.3162      89 -41.7629      90 -45.0677
      91 -44.5922      92 -41.6140      93 -43.6991      94 -39.7076      95 -41.0180
      96 -43.9970      97 -74.9502      98 -74.2084      99 -74.6509     100 -74.5059
     101 -74.8109     102 -75.2155     103 -75.1064     104 -75.5794     105 -75.5935
     106 -74.3574     107 -73.9107     108 -72.1234     109 -73.6128     110 -70.6341
     111 -70.7826     112 -70.3343     113 -70.4858     114 -70.0435     115 -70.1854
     116 -71.0809     117 -69.7215     118 -69.4955     119 -69.6145     120 -69.1003
     121 -69.2165     122 -69.1975     123 -69.2343     124 -69.8897     125 -70.9319
     126 -71.3788     127 -71.2298     128 -73.7618     129 -73.3150     130 -73.4639
     131 -73.0171     132 -73.1660     133 -72.7191     134 -72.8681     135 -72.4212
     136 -72.5702     137 -75.5935     138 -72.2723     139 -71.8256     140 -71.9745
     141 -71.5277     142 -71.6766     143 -74.0592     144 -75.8411
 
 
 
 E-fermi :  -3.7224     XC(G=0):  -4.0281     alpha+bet : -2.6305

 Fermi energy:        -3.7224364987

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0192      2.00000
      2     -24.8262      2.00000
      3     -24.7750      2.00000
      4     -24.7037      2.00000
      5     -24.3712      2.00000
      6     -24.2480      2.00000
      7     -24.0976      2.00000
      8     -23.9534      2.00000
      9     -23.7958      2.00000
     10     -23.6496      2.00000
     11     -23.5013      2.00000
     12     -23.3523      2.00000
     13     -23.2032      2.00000
     14     -23.0546      2.00000
     15     -22.9057      2.00000
     16     -22.7567      2.00000
     17     -22.6078      2.00000
     18     -22.4589      2.00000
     19     -22.3099      2.00000
     20     -22.1609      2.00000
     21     -22.0120      2.00000
     22     -21.8630      2.00000
     23     -21.7141      2.00000
     24     -21.5651      2.00000
     25     -21.4162      2.00000
     26     -21.2673      2.00000
     27     -21.1184      2.00000
     28     -20.9694      2.00000
     29     -20.8205      2.00000
     30     -20.6716      2.00000
     31     -20.5227      2.00000
     32     -20.3737      2.00000
     33     -20.2248      2.00000
     34     -20.0758      2.00000
     35     -19.9265      2.00000
     36     -19.7779      2.00000
     37     -19.6295      2.00000
     38     -19.4785      2.00000
     39     -19.3292      2.00000
     40     -19.1865      2.00000
     41     -19.0333      2.00000
     42     -18.8665      2.00000
     43     -18.7505      2.00000
     44     -18.6317      2.00000
     45     -18.3592      2.00000
     46     -18.3215      2.00000
     47     -18.2677      2.00000
     48     -18.1889      2.00000
     49     -16.7235      2.00000
     50     -16.5408      2.00000
     51     -16.4761      2.00000
     52     -16.4196      2.00000
     53     -15.9464      2.00000
     54     -15.8773      2.00000
     55     -15.7113      2.00000
     56     -15.5834      2.00000
     57     -15.3913      2.00000
     58     -15.2555      2.00000
     59     -15.1051      2.00000
     60     -14.9584      2.00000
     61     -14.8055      2.00000
     62     -14.6582      2.00000
     63     -14.5092      2.00000
     64     -14.3604      2.00000
     65     -14.2112      2.00000
     66     -14.0624      2.00000
     67     -13.9135      2.00000
     68     -13.7645      2.00000
     69     -13.6155      2.00000
     70     -13.4666      2.00000
     71     -13.3176      2.00000
     72     -13.1687      2.00000
     73     -13.0197      2.00000
     74     -12.8708      2.00000
     75     -12.7219      2.00000
     76     -12.5730      2.00000
     77     -12.4241      2.00000
     78     -12.2751      2.00000
     79     -12.1262      2.00000
     80     -11.9772      2.00000
     81     -11.8284      2.00000
     82     -11.6793      2.00000
     83     -11.5457      2.00000
     84     -11.5301      2.00000
     85     -11.4596      2.00000
     86     -11.3817      2.00000
     87     -11.3328      2.00000
     88     -11.2419      2.00000
     89     -11.2329      2.00000
     90     -11.1911      2.00000
     91     -11.0815      2.00000
     92     -11.0020      2.00000
     93     -10.9335      2.00000
     94     -10.8735      2.00000
     95     -10.8487      2.00000
     96     -10.8138      2.00000
     97     -10.8036      2.00000
     98     -10.7906      2.00000
     99     -10.7460      2.00000
    100     -10.6987      2.00000
    101     -10.6313      2.00000
    102     -10.5796      2.00000
    103     -10.5532      2.00000
    104     -10.5308      2.00000
    105     -10.4664      2.00000
    106     -10.4250      2.00000
    107     -10.4117      2.00000
    108     -10.3447      2.00000
    109     -10.3294      2.00000
    110     -10.2307      2.00000
    111     -10.2200      2.00000
    112     -10.2141      2.00000
    113     -10.1663      2.00000
    114     -10.0887      2.00000
    115     -10.0757      2.00000
    116     -10.0121      2.00000
    117      -9.9381      2.00000
    118      -9.9208      2.00000
    119      -9.9101      2.00000
    120      -9.8538      2.00000
    121      -9.7896      2.00000
    122      -9.7652      2.00000
    123      -9.7394      2.00000
    124      -9.7097      2.00000
    125      -9.7046      2.00000
    126      -9.6376      2.00000
    127      -9.6140      2.00000
    128      -9.6072      2.00000
    129      -9.5557      2.00000
    130      -9.4896      2.00000
    131      -9.4660      2.00000
    132      -9.4057      2.00000
    133      -9.3407      2.00000
    134      -9.3170      2.00000
    135      -9.2566      2.00000
    136      -9.1917      2.00000
    137      -9.1676      2.00000
    138      -9.1079      2.00000
    139      -9.0426      2.00000
    140      -9.0188      2.00000
    141      -8.9591      2.00000
    142      -8.8938      2.00000
    143      -8.8701      2.00000
    144      -8.8101      2.00000
    145      -8.7449      2.00000
    146      -8.7211      2.00000
    147      -8.6612      2.00000
    148      -8.5959      2.00000
    149      -8.5722      2.00000
    150      -8.5123      2.00000
    151      -8.4470      2.00000
    152      -8.4233      2.00000
    153      -8.3634      2.00000
    154      -8.2980      2.00000
    155      -8.2743      2.00000
    156      -8.2144      2.00000
    157      -8.1491      2.00000
    158      -8.1254      2.00000
    159      -8.0655      2.00000
    160      -8.0001      2.00000
    161      -7.9764      2.00000
    162      -7.9165      2.00000
    163      -7.8512      2.00000
    164      -7.8275      2.00000
    165      -7.7676      2.00000
    166      -7.7023      2.00000
    167      -7.6785      2.00000
    168      -7.6186      2.00000
    169      -7.5533      2.00000
    170      -7.5296      2.00000
    171      -7.4697      2.00000
    172      -7.4044      2.00000
    173      -7.3807      2.00000
    174      -7.3208      2.00000
    175      -7.2555      2.00000
    176      -7.2317      2.00000
    177      -7.1718      2.00000
    178      -7.1064      2.00000
    179      -7.0828      2.00000
    180      -7.0229      2.00000
    181      -6.9575      2.00000
    182      -6.9339      2.00000
    183      -6.8740      2.00000
    184      -6.8088      2.00000
    185      -6.7850      2.00000
    186      -6.7251      2.00000
    187      -6.6595      2.00000
    188      -6.6360      2.00000
    189      -6.5761      2.00000
    190      -6.5094      2.00000
    191      -6.4871      2.00000
    192      -6.4271      2.00000
    193      -6.3614      2.00000
    194      -6.3382      2.00000
    195      -6.2783      2.00000
    196      -6.2144      2.00000
    197      -6.1892      2.00000
    198      -6.1292      2.00000
    199      -6.0579      2.00000
    200      -6.0400      2.00000
    201      -5.9796      2.00000
    202      -5.9022      2.00000
    203      -5.8911      2.00000
    204      -5.8307      2.00000
    205      -5.7628      2.00000
    206      -5.7426      2.00000
    207      -5.6829      2.00000
    208      -5.6188      2.00000
    209      -5.5926      2.00000
    210      -5.5320      2.00000
    211      -5.4424      2.00000
    212      -5.4109      2.00000
    213      -5.3784      2.00000
    214      -5.2961      2.00000
    215      -5.2442      2.00000
    216      -5.2214      2.00000
    217      -5.1451      2.00000
    218      -5.1245      2.00000
    219      -5.0860      2.00000
    220      -4.9814      2.00000
    221      -4.9772      2.00000
    222      -4.9234      2.00000
    223      -4.8374      2.00000
    224      -4.7757      2.00000
    225      -4.6983      2.00000
    226      -4.6469      2.00000
    227      -4.5134      2.00000
    228      -4.4954      2.00000
    229      -4.4517      2.00000
    230      -4.3285      2.00000
    231      -4.2730      2.00000
    232      -4.2130      2.00000
    233      -4.1875      2.00000
    234      -4.1487      2.00000
    235      -3.9765      2.00000
    236      -3.8904      2.00000
    237      -3.8662      2.00000
    238      -3.8368      2.00000
    239      -3.7429      1.85177
    240      -3.7375      1.71317
    241      -3.7252      1.15443
    242      -3.5663      0.00000
    243      -3.2574      0.00000
    244      -3.0639      0.00000
    245      -2.8785      0.00000
    246      -2.8543      0.00000
    247      -2.7725      0.00000
    248      -2.7111      0.00000
    249      -2.5387      0.00000
    250      -2.4470      0.00000
    251      -2.3356      0.00000
    252      -2.2431      0.00000
    253      -2.2296      0.00000
    254      -2.1260      0.00000
    255      -2.0597      0.00000
    256      -2.0172      0.00000
    257      -1.9627      0.00000
    258      -1.8936      0.00000
    259      -1.8842      0.00000
    260      -1.7842      0.00000
    261      -1.7291      0.00000
    262      -1.6749      0.00000
    263      -1.5673      0.00000
    264      -1.5622      0.00000
    265      -1.5112      0.00000
    266      -1.4359      0.00000
    267      -1.3884      0.00000
    268      -1.3057      0.00000
    269      -1.2378      0.00000
    270      -1.1803      0.00000
    271      -1.1494      0.00000
    272      -1.0876      0.00000
    273      -0.9977      0.00000
    274      -0.9344      0.00000
    275      -0.8475      0.00000
    276      -0.8162      0.00000
    277      -0.7810      0.00000
    278      -0.6981      0.00000
    279      -0.6430      0.00000
    280      -0.6314      0.00000
    281      -0.5481      0.00000
    282      -0.4821      0.00000
    283      -0.4652      0.00000
    284      -0.3988      0.00000
    285      -0.3325      0.00000
    286      -0.2839      0.00000
    287      -0.2499      0.00000
    288      -0.2091      0.00000
    289      -0.1832      0.00000
    290      -0.1009      0.00000
    291      -0.0342      0.00000
    292      -0.0258      0.00000
    293       0.0275      0.00000
    294       0.0482      0.00000
    295       0.1148      0.00000
    296       0.1277      0.00000
    297       0.1970      0.00000
    298       0.2638      0.00000
    299       0.3126      0.00000
    300       0.3460      0.00000
    301       0.4127      0.00000
    302       0.4949      0.00000
    303       0.5164      0.00000
    304       0.5549      0.00000
    305       0.5617      0.00000
    306       0.6438      0.00000
    307       0.6995      0.00000
    308       0.7106      0.00000
    309       0.7927      0.00000
    310       0.8595      0.00000
    311       0.9417      0.00000
    312       0.9594      0.00000
    313       1.0085      0.00000
    314       1.0174      0.00000
    315       1.0708      0.00000
    316       1.0910      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0187      2.00000
      2     -24.8285      2.00000
      3     -24.7728      2.00000
      4     -24.7040      2.00000
      5     -24.3710      2.00000
      6     -24.2483      2.00000
      7     -24.0975      2.00000
      8     -23.9534      2.00000
      9     -23.7957      2.00000
     10     -23.6496      2.00000
     11     -23.5013      2.00000
     12     -23.3523      2.00000
     13     -23.2032      2.00000
     14     -23.0546      2.00000
     15     -22.9057      2.00000
     16     -22.7567      2.00000
     17     -22.6078      2.00000
     18     -22.4589      2.00000
     19     -22.3099      2.00000
     20     -22.1609      2.00000
     21     -22.0120      2.00000
     22     -21.8630      2.00000
     23     -21.7141      2.00000
     24     -21.5651      2.00000
     25     -21.4162      2.00000
     26     -21.2673      2.00000
     27     -21.1184      2.00000
     28     -20.9694      2.00000
     29     -20.8205      2.00000
     30     -20.6716      2.00000
     31     -20.5227      2.00000
     32     -20.3737      2.00000
     33     -20.2248      2.00000
     34     -20.0758      2.00000
     35     -19.9265      2.00000
     36     -19.7779      2.00000
     37     -19.6295      2.00000
     38     -19.4785      2.00000
     39     -19.3292      2.00000
     40     -19.1865      2.00000
     41     -19.0333      2.00000
     42     -18.8665      2.00000
     43     -18.7506      2.00000
     44     -18.6316      2.00000
     45     -18.3571      2.00000
     46     -18.3251      2.00000
     47     -18.2666      2.00000
     48     -18.1886      2.00000
     49     -16.7236      2.00000
     50     -16.5415      2.00000
     51     -16.4754      2.00000
     52     -16.4196      2.00000
     53     -15.9466      2.00000
     54     -15.8773      2.00000
     55     -15.7113      2.00000
     56     -15.5834      2.00000
     57     -15.3913      2.00000
     58     -15.2555      2.00000
     59     -15.1051      2.00000
     60     -14.9584      2.00000
     61     -14.8055      2.00000
     62     -14.6581      2.00000
     63     -14.5092      2.00000
     64     -14.3603      2.00000
     65     -14.2112      2.00000
     66     -14.0624      2.00000
     67     -13.9134      2.00000
     68     -13.7645      2.00000
     69     -13.6155      2.00000
     70     -13.4666      2.00000
     71     -13.3176      2.00000
     72     -13.1687      2.00000
     73     -13.0197      2.00000
     74     -12.8708      2.00000
     75     -12.7219      2.00000
     76     -12.5730      2.00000
     77     -12.4240      2.00000
     78     -12.2751      2.00000
     79     -12.1262      2.00000
     80     -11.9772      2.00000
     81     -11.8284      2.00000
     82     -11.6793      2.00000
     83     -11.5475      2.00000
     84     -11.5301      2.00000
     85     -11.4514      2.00000
     86     -11.3817      2.00000
     87     -11.3284      2.00000
     88     -11.2329      2.00000
     89     -11.2259      2.00000
     90     -11.1969      2.00000
     91     -11.0815      2.00000
     92     -11.0178      2.00000
     93     -10.9335      2.00000
     94     -10.9265      2.00000
     95     -10.8653      2.00000
     96     -10.8087      2.00000
     97     -10.7906      2.00000
     98     -10.7481      2.00000
     99     -10.7374      2.00000
    100     -10.6994      2.00000
    101     -10.6312      2.00000
    102     -10.5799      2.00000
    103     -10.5561      2.00000
    104     -10.5258      2.00000
    105     -10.4664      2.00000
    106     -10.4249      2.00000
    107     -10.4120      2.00000
    108     -10.3448      2.00000
    109     -10.3328      2.00000
    110     -10.2322      2.00000
    111     -10.2269      2.00000
    112     -10.2200      2.00000
    113     -10.1605      2.00000
    114     -10.0895      2.00000
    115     -10.0695      2.00000
    116     -10.0114      2.00000
    117      -9.9394      2.00000
    118      -9.9179      2.00000
    119      -9.9100      2.00000
    120      -9.8525      2.00000
    121      -9.7908      2.00000
    122      -9.7665      2.00000
    123      -9.7400      2.00000
    124      -9.7093      2.00000
    125      -9.7036      2.00000
    126      -9.6390      2.00000
    127      -9.6144      2.00000
    128      -9.6070      2.00000
    129      -9.5538      2.00000
    130      -9.4909      2.00000
    131      -9.4654      2.00000
    132      -9.4046      2.00000
    133      -9.3420      2.00000
    134      -9.3168      2.00000
    135      -9.2553      2.00000
    136      -9.1931      2.00000
    137      -9.1677      2.00000
    138      -9.1066      2.00000
    139      -9.0440      2.00000
    140      -9.0188      2.00000
    141      -8.9578      2.00000
    142      -8.8952      2.00000
    143      -8.8700      2.00000
    144      -8.8089      2.00000
    145      -8.7462      2.00000
    146      -8.7211      2.00000
    147      -8.6600      2.00000
    148      -8.5973      2.00000
    149      -8.5721      2.00000
    150      -8.5110      2.00000
    151      -8.4483      2.00000
    152      -8.4232      2.00000
    153      -8.3621      2.00000
    154      -8.2994      2.00000
    155      -8.2743      2.00000
    156      -8.2131      2.00000
    157      -8.1504      2.00000
    158      -8.1253      2.00000
    159      -8.0642      2.00000
    160      -8.0015      2.00000
    161      -7.9764      2.00000
    162      -7.9152      2.00000
    163      -7.8526      2.00000
    164      -7.8274      2.00000
    165      -7.7663      2.00000
    166      -7.7036      2.00000
    167      -7.6785      2.00000
    168      -7.6173      2.00000
    169      -7.5547      2.00000
    170      -7.5295      2.00000
    171      -7.4684      2.00000
    172      -7.4058      2.00000
    173      -7.3806      2.00000
    174      -7.3195      2.00000
    175      -7.2569      2.00000
    176      -7.2317      2.00000
    177      -7.1705      2.00000
    178      -7.1078      2.00000
    179      -7.0827      2.00000
    180      -7.0216      2.00000
    181      -6.9589      2.00000
    182      -6.9338      2.00000
    183      -6.8727      2.00000
    184      -6.8102      2.00000
    185      -6.7849      2.00000
    186      -6.7238      2.00000
    187      -6.6609      2.00000
    188      -6.6359      2.00000
    189      -6.5748      2.00000
    190      -6.5108      2.00000
    191      -6.4870      2.00000
    192      -6.4258      2.00000
    193      -6.3627      2.00000
    194      -6.3381      2.00000
    195      -6.2770      2.00000
    196      -6.2156      2.00000
    197      -6.1891      2.00000
    198      -6.1279      2.00000
    199      -6.0595      2.00000
    200      -6.0400      2.00000
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    204      -5.8294      2.00000
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    207      -5.6813      2.00000
    208      -5.6203      2.00000
    209      -5.5922      2.00000
    210      -5.5310      2.00000
    211      -5.4432      2.00000
    212      -5.4133      2.00000
    213      -5.3775      2.00000
    214      -5.2965      2.00000
    215      -5.2454      2.00000
    216      -5.2200      2.00000
    217      -5.1425      2.00000
    218      -5.1252      2.00000
    219      -5.0833      2.00000
    220      -4.9834      2.00000
    221      -4.9793      2.00000
    222      -4.9242      2.00000
    223      -4.8448      2.00000
    224      -4.7772      2.00000
    225      -4.6881      2.00000
    226      -4.6382      2.00000
    227      -4.5191      2.00000
    228      -4.4929      2.00000
    229      -4.4590      2.00000
    230      -4.3251      2.00000
    231      -4.2766      2.00000
    232      -4.2274      2.00000
    233      -4.1674      2.00000
    234      -4.1665      2.00000
    235      -3.9429      2.00000
    236      -3.8920      2.00000
    237      -3.8641      2.00000
    238      -3.8379      2.00000
    239      -3.7853      1.99999
    240      -3.7576      1.98722
    241      -3.7424      1.84150
    242      -3.5114      0.00000
    243      -3.2699      0.00000
    244      -3.0522      0.00000
    245      -2.9680      0.00000
    246      -2.8077      0.00000
    247      -2.7149      0.00000
    248      -2.6904      0.00000
    249      -2.5414      0.00000
    250      -2.5009      0.00000
    251      -2.3203      0.00000
    252      -2.2681      0.00000
    253      -2.2419      0.00000
    254      -2.1516      0.00000
    255      -2.0512      0.00000
    256      -2.0268      0.00000
    257      -1.9527      0.00000
    258      -1.8896      0.00000
    259      -1.8793      0.00000
    260      -1.7677      0.00000
    261      -1.7288      0.00000
    262      -1.6469      0.00000
    263      -1.6072      0.00000
    264      -1.5623      0.00000
    265      -1.4500      0.00000
    266      -1.3885      0.00000
    267      -1.3491      0.00000
    268      -1.2953      0.00000
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    270      -1.1487      0.00000
    271      -1.1279      0.00000
    272      -1.0869      0.00000
    273      -1.0661      0.00000
    274      -0.9918      0.00000
    275      -0.9341      0.00000
    276      -0.8504      0.00000
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    280      -0.6310      0.00000
    281      -0.6234      0.00000
    282      -0.5425      0.00000
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    284      -0.4509      0.00000
    285      -0.3935      0.00000
    286      -0.3325      0.00000
    287      -0.2445      0.00000
    288      -0.1832      0.00000
    289      -0.1363      0.00000
    290      -0.0954      0.00000
    291      -0.0342      0.00000
    292       0.0236      0.00000
    293       0.0535      0.00000
    294       0.1147      0.00000
    295       0.1243      0.00000
    296       0.2024      0.00000
    297       0.2637      0.00000
    298       0.3513      0.00000
    299       0.3521      0.00000
    300       0.4127      0.00000
    301       0.4866      0.00000
    302       0.5003      0.00000
    303       0.5431      0.00000
    304       0.5616      0.00000
    305       0.6492      0.00000
    306       0.6874      0.00000
    307       0.7105      0.00000
    308       0.7562      0.00000
    309       0.7981      0.00000
    310       0.8595      0.00000
    311       0.8853      0.00000
    312       0.9471      0.00000
    313       1.0084      0.00000
    314       1.0498      0.00000
    315       1.0961      0.00000
    316       1.1329      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.0178      2.00000
      2     -24.8320      2.00000
      3     -24.7697      2.00000
      4     -24.7046      2.00000
      5     -24.3707      2.00000
      6     -24.2487      2.00000
      7     -24.0974      2.00000
      8     -23.9534      2.00000
      9     -23.7957      2.00000
     10     -23.6497      2.00000
     11     -23.5013      2.00000
     12     -23.3523      2.00000
     13     -23.2032      2.00000
     14     -23.0546      2.00000
     15     -22.9057      2.00000
     16     -22.7567      2.00000
     17     -22.6078      2.00000
     18     -22.4589      2.00000
     19     -22.3099      2.00000
     20     -22.1609      2.00000
     21     -22.0120      2.00000
     22     -21.8630      2.00000
     23     -21.7141      2.00000
     24     -21.5651      2.00000
     25     -21.4162      2.00000
     26     -21.2673      2.00000
     27     -21.1184      2.00000
     28     -20.9694      2.00000
     29     -20.8205      2.00000
     30     -20.6716      2.00000
     31     -20.5227      2.00000
     32     -20.3737      2.00000
     33     -20.2248      2.00000
     34     -20.0758      2.00000
     35     -19.9265      2.00000
     36     -19.7779      2.00000
     37     -19.6295      2.00000
     38     -19.4785      2.00000
     39     -19.3292      2.00000
     40     -19.1865      2.00000
     41     -19.0332      2.00000
     42     -18.8665      2.00000
     43     -18.7509      2.00000
     44     -18.6313      2.00000
     45     -18.3525      2.00000
     46     -18.3318      2.00000
     47     -18.2649      2.00000
     48     -18.1881      2.00000
     49     -16.7236      2.00000
     50     -16.5425      2.00000
     51     -16.4742      2.00000
     52     -16.4196      2.00000
     53     -15.9469      2.00000
     54     -15.8773      2.00000
     55     -15.7113      2.00000
     56     -15.5833      2.00000
     57     -15.3914      2.00000
     58     -15.2555      2.00000
     59     -15.1050      2.00000
     60     -14.9584      2.00000
     61     -14.8055      2.00000
     62     -14.6581      2.00000
     63     -14.5092      2.00000
     64     -14.3603      2.00000
     65     -14.2112      2.00000
     66     -14.0624      2.00000
     67     -13.9134      2.00000
     68     -13.7645      2.00000
     69     -13.6155      2.00000
     70     -13.4666      2.00000
     71     -13.3176      2.00000
     72     -13.1687      2.00000
     73     -13.0197      2.00000
     74     -12.8708      2.00000
     75     -12.7219      2.00000
     76     -12.5730      2.00000
     77     -12.4240      2.00000
     78     -12.2751      2.00000
     79     -12.1262      2.00000
     80     -11.9772      2.00000
     81     -11.8284      2.00000
     82     -11.6793      2.00000
     83     -11.5490      2.00000
     84     -11.5301      2.00000
     85     -11.4396      2.00000
     86     -11.3817      2.00000
     87     -11.3196      2.00000
     88     -11.2329      2.00000
     89     -11.2076      2.00000
     90     -11.1903      2.00000
     91     -11.0815      2.00000
     92     -11.0391      2.00000
     93     -11.0067      2.00000
     94     -10.9335      2.00000
     95     -10.8610      2.00000
     96     -10.7953      2.00000
     97     -10.7906      2.00000
     98     -10.7494      2.00000
     99     -10.7034      2.00000
    100     -10.6740      2.00000
    101     -10.6312      2.00000
    102     -10.5965      2.00000
    103     -10.5608      2.00000
    104     -10.5181      2.00000
    105     -10.4664      2.00000
    106     -10.4179      2.00000
    107     -10.4124      2.00000
    108     -10.3448      2.00000
    109     -10.3377      2.00000
    110     -10.2485      2.00000
    111     -10.2346      2.00000
    112     -10.2199      2.00000
    113     -10.1514      2.00000
    114     -10.0909      2.00000
    115     -10.0592      2.00000
    116     -10.0099      2.00000
    117      -9.9417      2.00000
    118      -9.9157      2.00000
    119      -9.9097      2.00000
    120      -9.8506      2.00000
    121      -9.7927      2.00000
    122      -9.7673      2.00000
    123      -9.7410      2.00000
    124      -9.7087      2.00000
    125      -9.7021      2.00000
    126      -9.6414      2.00000
    127      -9.6154      2.00000
    128      -9.6067      2.00000
    129      -9.5506      2.00000
    130      -9.4932      2.00000
    131      -9.4645      2.00000
    132      -9.4026      2.00000
    133      -9.3443      2.00000
    134      -9.3165      2.00000
    135      -9.2532      2.00000
    136      -9.1953      2.00000
    137      -9.1678      2.00000
    138      -9.1045      2.00000
    139      -9.0463      2.00000
    140      -9.0187      2.00000
    141      -8.9556      2.00000
    142      -8.8975      2.00000
    143      -8.8698      2.00000
    144      -8.8068      2.00000
    145      -8.7485      2.00000
    146      -8.7210      2.00000
    147      -8.6578      2.00000
    148      -8.5996      2.00000
    149      -8.5721      2.00000
    150      -8.5089      2.00000
    151      -8.4506      2.00000
    152      -8.4231      2.00000
    153      -8.3600      2.00000
    154      -8.3017      2.00000
    155      -8.2742      2.00000
    156      -8.2110      2.00000
    157      -8.1527      2.00000
    158      -8.1252      2.00000
    159      -8.0621      2.00000
    160      -8.0038      2.00000
    161      -7.9762      2.00000
    162      -7.9131      2.00000
    163      -7.8549      2.00000
    164      -7.8273      2.00000
    165      -7.7641      2.00000
    166      -7.7059      2.00000
    167      -7.6784      2.00000
    168      -7.6152      2.00000
    169      -7.5570      2.00000
    170      -7.5294      2.00000
    171      -7.4663      2.00000
    172      -7.4081      2.00000
    173      -7.3805      2.00000
    174      -7.3173      2.00000
    175      -7.2591      2.00000
    176      -7.2316      2.00000
    177      -7.1684      2.00000
    178      -7.1101      2.00000
    179      -7.0826      2.00000
    180      -7.0195      2.00000
    181      -6.9611      2.00000
    182      -6.9337      2.00000
    183      -6.8705      2.00000
    184      -6.8124      2.00000
    185      -6.7848      2.00000
    186      -6.7216      2.00000
    187      -6.6632      2.00000
    188      -6.6358      2.00000
    189      -6.5727      2.00000
    190      -6.5131      2.00000
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    192      -6.4237      2.00000
    193      -6.3649      2.00000
    194      -6.3380      2.00000
    195      -6.2748      2.00000
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    199      -6.0621      2.00000
    200      -6.0399      2.00000
    201      -5.9765      2.00000
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    203      -5.8914      2.00000
    204      -5.8273      2.00000
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    206      -5.7420      2.00000
    207      -5.6788      2.00000
    208      -5.6227      2.00000
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    210      -5.5292      2.00000
    211      -5.4446      2.00000
    212      -5.4172      2.00000
    213      -5.3760      2.00000
    214      -5.2970      2.00000
    215      -5.2477      2.00000
    216      -5.2177      2.00000
    217      -5.1383      2.00000
    218      -5.1259      2.00000
    219      -5.0793      2.00000
    220      -4.9868      2.00000
    221      -4.9827      2.00000
    222      -4.9254      2.00000
    223      -4.8545      2.00000
    224      -4.7796      2.00000
    225      -4.6736      2.00000
    226      -4.6238      2.00000
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    235      -3.8949      2.00000
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    238      -3.8505      2.00000
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    240      -3.7958      2.00000
    241      -3.7503      1.95105
    242      -3.4741      0.00000
    243      -3.2230      0.00000
    244      -3.0569      0.00000
    245      -3.0282      0.00000
    246      -2.8547      0.00000
    247      -2.6717      0.00000
    248      -2.6204      0.00000
    249      -2.5579      0.00000
    250      -2.5459      0.00000
    251      -2.4068      0.00000
    252      -2.2996      0.00000
    253      -2.2398      0.00000
    254      -2.1078      0.00000
    255      -2.0410      0.00000
    256      -1.9690      0.00000
    257      -1.8945      0.00000
    258      -1.8728      0.00000
    259      -1.7822      0.00000
    260      -1.7491      0.00000
    261      -1.7285      0.00000
    262      -1.6602      0.00000
    263      -1.5962      0.00000
    264      -1.5624      0.00000
    265      -1.4939      0.00000
    266      -1.4315      0.00000
    267      -1.3887      0.00000
    268      -1.3304      0.00000
    269      -1.2796      0.00000
    270      -1.2328      0.00000
    271      -1.1369      0.00000
    272      -1.1200      0.00000
    273      -1.0858      0.00000
    274      -0.9847      0.00000
    275      -0.9567      0.00000
    276      -0.9337      0.00000
    277      -0.8319      0.00000
    278      -0.7801      0.00000
    279      -0.7664      0.00000
    280      -0.6823      0.00000
    281      -0.6304      0.00000
    282      -0.5337      0.00000
    283      -0.4819      0.00000
    284      -0.4521      0.00000
    285      -0.3848      0.00000
    286      -0.3325      0.00000
    287      -0.2357      0.00000
    288      -0.2280      0.00000
    289      -0.1832      0.00000
    290      -0.0867      0.00000
    291      -0.0343      0.00000
    292       0.0325      0.00000
    293       0.0623      0.00000
    294       0.1146      0.00000
    295       0.2110      0.00000
    296       0.2270      0.00000
    297       0.2636      0.00000
    298       0.3600      0.00000
    299       0.3617      0.00000
    300       0.4126      0.00000
    301       0.5076      0.00000
    302       0.5093      0.00000
    303       0.5615      0.00000
    304       0.6578      0.00000
    305       0.6601      0.00000
    306       0.7104      0.00000
    307       0.7829      0.00000
    308       0.8070      0.00000
    309       0.8594      0.00000
    310       0.8717      0.00000
    311       0.9559      0.00000
    312       1.0083      0.00000
    313       1.0802      0.00000
    314       1.1049      0.00000
    315       1.1572      0.00000
    316       1.1708      0.00000

 k-point     4 :       0.0000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0129      2.00000
      2     -24.8224      2.00000
      3     -24.7704      2.00000
      4     -24.7086      2.00000
      5     -24.3669      2.00000
      6     -24.2471      2.00000
      7     -24.0955      2.00000
      8     -23.9520      2.00000
      9     -23.7938      2.00000
     10     -23.6480      2.00000
     11     -23.4996      2.00000
     12     -23.3506      2.00000
     13     -23.2015      2.00000
     14     -23.0529      2.00000
     15     -22.9040      2.00000
     16     -22.7551      2.00000
     17     -22.6061      2.00000
     18     -22.4572      2.00000
     19     -22.3082      2.00000
     20     -22.1593      2.00000
     21     -22.0103      2.00000
     22     -21.8613      2.00000
     23     -21.7124      2.00000
     24     -21.5635      2.00000
     25     -21.4145      2.00000
     26     -21.2656      2.00000
     27     -21.1167      2.00000
     28     -20.9678      2.00000
     29     -20.8189      2.00000
     30     -20.6699      2.00000
     31     -20.5210      2.00000
     32     -20.3720      2.00000
     33     -20.2232      2.00000
     34     -20.0741      2.00000
     35     -19.9248      2.00000
     36     -19.7762      2.00000
     37     -19.6279      2.00000
     38     -19.4768      2.00000
     39     -19.3274      2.00000
     40     -19.1850      2.00000
     41     -19.0318      2.00000
     42     -18.8640      2.00000
     43     -18.7491      2.00000
     44     -18.6316      2.00000
     45     -18.3514      2.00000
     46     -18.3204      2.00000
     47     -18.2717      2.00000
     48     -18.1923      2.00000
     49     -16.7206      2.00000
     50     -16.5355      2.00000
     51     -16.4737      2.00000
     52     -16.4181      2.00000
     53     -15.9442      2.00000
     54     -15.8759      2.00000
     55     -15.7094      2.00000
     56     -15.5819      2.00000
     57     -15.3895      2.00000
     58     -15.2539      2.00000
     59     -15.1034      2.00000
     60     -14.9568      2.00000
     61     -14.8038      2.00000
     62     -14.6565      2.00000
     63     -14.5075      2.00000
     64     -14.3587      2.00000
     65     -14.2096      2.00000
     66     -14.0608      2.00000
     67     -13.9118      2.00000
     68     -13.7628      2.00000
     69     -13.6139      2.00000
     70     -13.4649      2.00000
     71     -13.3160      2.00000
     72     -13.1670      2.00000
     73     -13.0181      2.00000
     74     -12.8692      2.00000
     75     -12.7202      2.00000
     76     -12.5713      2.00000
     77     -12.4224      2.00000
     78     -12.2735      2.00000
     79     -12.1245      2.00000
     80     -11.9756      2.00000
     81     -11.8267      2.00000
     82     -11.6776      2.00000
     83     -11.5745      2.00000
     84     -11.5284      2.00000
     85     -11.4679      2.00000
     86     -11.3918      2.00000
     87     -11.3800      2.00000
     88     -11.2450      2.00000
     89     -11.2312      2.00000
     90     -11.1672      2.00000
     91     -11.1090      2.00000
     92     -11.0799      2.00000
     93     -11.0180      2.00000
     94     -10.9318      2.00000
     95     -10.9110      2.00000
     96     -10.8197      2.00000
     97     -10.7889      2.00000
     98     -10.7530      2.00000
     99     -10.6907      2.00000
    100     -10.6651      2.00000
    101     -10.6296      2.00000
    102     -10.6221      2.00000
    103     -10.5714      2.00000
    104     -10.5478      2.00000
    105     -10.4649      2.00000
    106     -10.4601      2.00000
    107     -10.3938      2.00000
    108     -10.3665      2.00000
    109     -10.3429      2.00000
    110     -10.2637      2.00000
    111     -10.2414      2.00000
    112     -10.2181      2.00000
    113     -10.1817      2.00000
    114     -10.1157      2.00000
    115     -10.0532      2.00000
    116     -10.0161      2.00000
    117      -9.9642      2.00000
    118      -9.9111      2.00000
    119      -9.9086      2.00000
    120      -9.8679      2.00000
    121      -9.8176      2.00000
    122      -9.7625      2.00000
    123      -9.7349      2.00000
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    125      -9.7109      2.00000
    126      -9.6638      2.00000
    127      -9.6110      2.00000
    128      -9.6051      2.00000
    129      -9.5658      2.00000
    130      -9.5155      2.00000
    131      -9.4601      2.00000
    132      -9.4163      2.00000
    133      -9.3666      2.00000
    134      -9.3121      2.00000
    135      -9.2678      2.00000
    136      -9.2178      2.00000
    137      -9.1634      2.00000
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    220      -4.9976      2.00000
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    270      -1.1806      0.00000
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    287      -0.1838      0.00000
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    291       0.0098      0.00000
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    293       0.1140      0.00000
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    298       0.3074      0.00000
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    300       0.4120      0.00000
    301       0.4566      0.00000
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    303       0.5609      0.00000
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    306       0.7098      0.00000
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    310       0.9032      0.00000
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    312       1.0014      0.00000
    313       1.0078      0.00000
    314       1.0524      0.00000
    315       1.1568      0.00000
    316       1.1619      0.00000

 k-point     5 :       0.2000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0126      2.00000
      2     -24.8237      2.00000
      3     -24.7694      2.00000
      4     -24.7087      2.00000
      5     -24.3668      2.00000
      6     -24.2472      2.00000
      7     -24.0955      2.00000
      8     -23.9521      2.00000
      9     -23.7938      2.00000
     10     -23.6480      2.00000
     11     -23.4996      2.00000
     12     -23.3506      2.00000
     13     -23.2015      2.00000
     14     -23.0529      2.00000
     15     -22.9040      2.00000
     16     -22.7551      2.00000
     17     -22.6061      2.00000
     18     -22.4572      2.00000
     19     -22.3082      2.00000
     20     -22.1593      2.00000
     21     -22.0103      2.00000
     22     -21.8613      2.00000
     23     -21.7124      2.00000
     24     -21.5635      2.00000
     25     -21.4145      2.00000
     26     -21.2656      2.00000
     27     -21.1167      2.00000
     28     -20.9678      2.00000
     29     -20.8189      2.00000
     30     -20.6699      2.00000
     31     -20.5210      2.00000
     32     -20.3720      2.00000
     33     -20.2232      2.00000
     34     -20.0741      2.00000
     35     -19.9248      2.00000
     36     -19.7762      2.00000
     37     -19.6279      2.00000
     38     -19.4768      2.00000
     39     -19.3274      2.00000
     40     -19.1850      2.00000
     41     -19.0318      2.00000
     42     -18.8640      2.00000
     43     -18.7492      2.00000
     44     -18.6315      2.00000
     45     -18.3498      2.00000
     46     -18.3228      2.00000
     47     -18.2713      2.00000
     48     -18.1919      2.00000
     49     -16.7207      2.00000
     50     -16.5369      2.00000
     51     -16.4722      2.00000
     52     -16.4180      2.00000
     53     -15.9445      2.00000
     54     -15.8759      2.00000
     55     -15.7093      2.00000
     56     -15.5818      2.00000
     57     -15.3896      2.00000
     58     -15.2539      2.00000
     59     -15.1034      2.00000
     60     -14.9567      2.00000
     61     -14.8039      2.00000
     62     -14.6565      2.00000
     63     -14.5075      2.00000
     64     -14.3587      2.00000
     65     -14.2096      2.00000
     66     -14.0608      2.00000
     67     -13.9118      2.00000
     68     -13.7628      2.00000
     69     -13.6139      2.00000
     70     -13.4649      2.00000
     71     -13.3160      2.00000
     72     -13.1670      2.00000
     73     -13.0181      2.00000
     74     -12.8692      2.00000
     75     -12.7202      2.00000
     76     -12.5713      2.00000
     77     -12.4224      2.00000
     78     -12.2735      2.00000
     79     -12.1245      2.00000
     80     -11.9756      2.00000
     81     -11.8267      2.00000
     82     -11.6776      2.00000
     83     -11.5645      2.00000
     84     -11.5284      2.00000
     85     -11.4620      2.00000
     86     -11.3800      2.00000
     87     -11.3777      2.00000
     88     -11.2515      2.00000
     89     -11.2312      2.00000
     90     -11.2000      2.00000
     91     -11.1414      2.00000
     92     -11.0799      2.00000
     93     -10.9791      2.00000
     94     -10.9319      2.00000
     95     -10.8997      2.00000
     96     -10.8099      2.00000
     97     -10.7889      2.00000
     98     -10.7529      2.00000
     99     -10.7102      2.00000
    100     -10.6807      2.00000
    101     -10.6296      2.00000
    102     -10.6072      2.00000
    103     -10.5608      2.00000
    104     -10.5512      2.00000
    105     -10.4648      2.00000
    106     -10.4596      2.00000
    107     -10.3965      2.00000
    108     -10.3749      2.00000
    109     -10.3430      2.00000
    110     -10.2707      2.00000
    111     -10.2253      2.00000
    112     -10.2182      2.00000
    113     -10.1779      2.00000
    114     -10.1179      2.00000
    115     -10.0529      2.00000
    116     -10.0204      2.00000
    117      -9.9664      2.00000
    118      -9.9083      2.00000
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    120      -9.8723      2.00000
    121      -9.8198      2.00000
    122      -9.7561      2.00000
    123      -9.7354      2.00000
    124      -9.7206      2.00000
    125      -9.7105      2.00000
    126      -9.6668      2.00000
    127      -9.6053      2.00000
    128      -9.6045      2.00000
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    131      -9.4544      2.00000
    132      -9.4199      2.00000
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    150      -8.5268      2.00000
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    192      -6.4416      2.00000
    193      -6.3902      2.00000
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    200      -6.0282      2.00000
    201      -5.9945      2.00000
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    210      -5.5467      2.00000
    211      -5.4647      2.00000
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    214      -5.3119      2.00000
    215      -5.2554      2.00000
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    217      -5.1644      2.00000
    218      -5.1179      2.00000
    219      -5.0890      2.00000
    220      -5.0046      2.00000
    221      -4.9712      2.00000
    222      -4.9355      2.00000
    223      -4.8520      2.00000
    224      -4.7900      2.00000
    225      -4.6933      2.00000
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    232      -4.2529      2.00000
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    236      -3.8858      2.00000
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    238      -3.8370      2.00000
    239      -3.7675      1.99856
    240      -3.7300      1.40713
    241      -3.7107      0.40531
    242      -3.4699      0.00000
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    244      -3.1288      0.00000
    245      -2.9353      0.00000
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    247      -2.7894      0.00000
    248      -2.7074      0.00000
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    252      -2.2418      0.00000
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    255      -2.0197      0.00000
    256      -1.9449      0.00000
    257      -1.8860      0.00000
    258      -1.8453      0.00000
    259      -1.8228      0.00000
    260      -1.7034      0.00000
    261      -1.6762      0.00000
    262      -1.6249      0.00000
    263      -1.5367      0.00000
    264      -1.5066      0.00000
    265      -1.3995      0.00000
    266      -1.3807      0.00000
    267      -1.3363      0.00000
    268      -1.2307      0.00000
    269      -1.1972      0.00000
    270      -1.1270      0.00000
    271      -1.0779      0.00000
    272      -1.0427      0.00000
    273      -0.9766      0.00000
    274      -0.9275      0.00000
    275      -0.8880      0.00000
    276      -0.8370      0.00000
    277      -0.7787      0.00000
    278      -0.7376      0.00000
    279      -0.6294      0.00000
    280      -0.5941      0.00000
    281      -0.5874      0.00000
    282      -0.4801      0.00000
    283      -0.4388      0.00000
    284      -0.3880      0.00000
    285      -0.3310      0.00000
    286      -0.2892      0.00000
    287      -0.2023      0.00000
    288      -0.1819      0.00000
    289      -0.1398      0.00000
    290      -0.0330      0.00000
    291       0.0091      0.00000
    292       0.0953      0.00000
    293       0.1160      0.00000
    294       0.1583      0.00000
    295       0.2486      0.00000
    296       0.2649      0.00000
    297       0.2815      0.00000
    298       0.3073      0.00000
    299       0.4139      0.00000
    300       0.4561      0.00000
    301       0.5624      0.00000
    302       0.5646      0.00000
    303       0.6050      0.00000
    304       0.7116      0.00000
    305       0.7185      0.00000
    306       0.7540      0.00000
    307       0.7751      0.00000
    308       0.8606      0.00000
    309       0.9029      0.00000
    310       0.9125      0.00000
    311       0.9539      0.00000
    312       1.0096      0.00000
    313       1.0519      0.00000
    314       1.0854      0.00000
    315       1.1223      0.00000
    316       1.1588      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.0121      2.00000
      2     -24.8256      2.00000
      3     -24.7677      2.00000
      4     -24.7089      2.00000
      5     -24.3666      2.00000
      6     -24.2475      2.00000
      7     -24.0954      2.00000
      8     -23.9521      2.00000
      9     -23.7938      2.00000
     10     -23.6480      2.00000
     11     -23.4996      2.00000
     12     -23.3506      2.00000
     13     -23.2015      2.00000
     14     -23.0529      2.00000
     15     -22.9040      2.00000
     16     -22.7551      2.00000
     17     -22.6061      2.00000
     18     -22.4572      2.00000
     19     -22.3082      2.00000
     20     -22.1593      2.00000
     21     -22.0103      2.00000
     22     -21.8613      2.00000
     23     -21.7124      2.00000
     24     -21.5635      2.00000
     25     -21.4145      2.00000
     26     -21.2656      2.00000
     27     -21.1167      2.00000
     28     -20.9678      2.00000
     29     -20.8189      2.00000
     30     -20.6699      2.00000
     31     -20.5210      2.00000
     32     -20.3720      2.00000
     33     -20.2232      2.00000
     34     -20.0741      2.00000
     35     -19.9248      2.00000
     36     -19.7762      2.00000
     37     -19.6279      2.00000
     38     -19.4768      2.00000
     39     -19.3274      2.00000
     40     -19.1850      2.00000
     41     -19.0317      2.00000
     42     -18.8640      2.00000
     43     -18.7494      2.00000
     44     -18.6314      2.00000
     45     -18.3464      2.00000
     46     -18.3273      2.00000
     47     -18.2707      2.00000
     48     -18.1914      2.00000
     49     -16.7210      2.00000
     50     -16.5391      2.00000
     51     -16.4699      2.00000
     52     -16.4178      2.00000
     53     -15.9448      2.00000
     54     -15.8761      2.00000
     55     -15.7091      2.00000
     56     -15.5817      2.00000
     57     -15.3897      2.00000
     58     -15.2539      2.00000
     59     -15.1034      2.00000
     60     -14.9567      2.00000
     61     -14.8039      2.00000
     62     -14.6565      2.00000
     63     -14.5075      2.00000
     64     -14.3587      2.00000
     65     -14.2096      2.00000
     66     -14.0608      2.00000
     67     -13.9118      2.00000
     68     -13.7628      2.00000
     69     -13.6139      2.00000
     70     -13.4649      2.00000
     71     -13.3160      2.00000
     72     -13.1670      2.00000
     73     -13.0181      2.00000
     74     -12.8692      2.00000
     75     -12.7202      2.00000
     76     -12.5713      2.00000
     77     -12.4224      2.00000
     78     -12.2735      2.00000
     79     -12.1245      2.00000
     80     -11.9756      2.00000
     81     -11.8267      2.00000
     82     -11.6776      2.00000
     83     -11.5454      2.00000
     84     -11.5284      2.00000
     85     -11.4532      2.00000
     86     -11.3800      2.00000
     87     -11.3444      2.00000
     88     -11.2776      2.00000
     89     -11.2312      2.00000
     90     -11.2268      2.00000
     91     -11.1973      2.00000
     92     -11.0799      2.00000
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    220      -5.0151      2.00000
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    240      -3.7316      1.48430
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    244      -3.1548      0.00000
    245      -2.9698      0.00000
    246      -2.8703      0.00000
    247      -2.7514      0.00000
    248      -2.6618      0.00000
    249      -2.5414      0.00000
    250      -2.4315      0.00000
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    252      -2.2605      0.00000
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    256      -1.9875      0.00000
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    288      -0.1954      0.00000
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    300       0.4719      0.00000
    301       0.5494      0.00000
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    303       0.6209      0.00000
    304       0.6983      0.00000
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    306       0.7698      0.00000
    307       0.8473      0.00000
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    311       0.9962      0.00000
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    313       1.0986      0.00000
    314       1.1451      0.00000
    315       1.1872      0.00000
    316       1.2166      0.00000

 k-point     7 :       0.0000    0.4000    0.0000
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      1     -25.0027      2.00000
      2     -24.8160      2.00000
      3     -24.7604      2.00000
      4     -24.7196      2.00000
      5     -24.3597      2.00000
      6     -24.2457      2.00000
      7     -24.0921      2.00000
      8     -23.9500      2.00000
      9     -23.7907      2.00000
     10     -23.6454      2.00000
     11     -23.4969      2.00000
     12     -23.3479      2.00000
     13     -23.1987      2.00000
     14     -23.0502      2.00000
     15     -22.9013      2.00000
     16     -22.7523      2.00000
     17     -22.6034      2.00000
     18     -22.4545      2.00000
     19     -22.3055      2.00000
     20     -22.1565      2.00000
     21     -22.0076      2.00000
     22     -21.8586      2.00000
     23     -21.7097      2.00000
     24     -21.5607      2.00000
     25     -21.4118      2.00000
     26     -21.2629      2.00000
     27     -21.1140      2.00000
     28     -20.9650      2.00000
     29     -20.8161      2.00000
     30     -20.6672      2.00000
     31     -20.5183      2.00000
     32     -20.3693      2.00000
     33     -20.2205      2.00000
     34     -20.0714      2.00000
     35     -19.9221      2.00000
     36     -19.7735      2.00000
     37     -19.6252      2.00000
     38     -19.4740      2.00000
     39     -19.3245      2.00000
     40     -19.1825      2.00000
     41     -19.0293      2.00000
     42     -18.8598      2.00000
     43     -18.7468      2.00000
     44     -18.6315      2.00000
     45     -18.3346      2.00000
     46     -18.3184      2.00000
     47     -18.2828      2.00000
     48     -18.1973      2.00000
     49     -16.7160      2.00000
     50     -16.5271      2.00000
     51     -16.4697      2.00000
     52     -16.4157      2.00000
     53     -15.9408      2.00000
     54     -15.8738      2.00000
     55     -15.7064      2.00000
     56     -15.5795      2.00000
     57     -15.3866      2.00000
     58     -15.2513      2.00000
     59     -15.1006      2.00000
     60     -14.9541      2.00000
     61     -14.8011      2.00000
     62     -14.6538      2.00000
     63     -14.5048      2.00000
     64     -14.3560      2.00000
     65     -14.2068      2.00000
     66     -14.0580      2.00000
     67     -13.9091      2.00000
     68     -13.7601      2.00000
     69     -13.6111      2.00000
     70     -13.4622      2.00000
     71     -13.3132      2.00000
     72     -13.1643      2.00000
     73     -13.0154      2.00000
     74     -12.8664      2.00000
     75     -12.7175      2.00000
     76     -12.5686      2.00000
     77     -12.4197      2.00000
     78     -12.2708      2.00000
     79     -12.1218      2.00000
     80     -11.9729      2.00000
     81     -11.8240      2.00000
     82     -11.6749      2.00000
     83     -11.5740      2.00000
     84     -11.5257      2.00000
     85     -11.5024      2.00000
     86     -11.4258      2.00000
     87     -11.3945      2.00000
     88     -11.3773      2.00000
     89     -11.2574      2.00000
     90     -11.2364      2.00000
     91     -11.2285      2.00000
     92     -11.0772      2.00000
     93     -10.9368      2.00000
     94     -10.9291      2.00000
     95     -10.9039      2.00000
     96     -10.8312      2.00000
     97     -10.8075      2.00000
     98     -10.7861      2.00000
     99     -10.7418      2.00000
    100     -10.7061      2.00000
    101     -10.6296      2.00000
    102     -10.6270      2.00000
    103     -10.5834      2.00000
    104     -10.5642      2.00000
    105     -10.4763      2.00000
    106     -10.4625      2.00000
    107     -10.4462      2.00000
    108     -10.4143      2.00000
    109     -10.3397      2.00000
    110     -10.2697      2.00000
    111     -10.2361      2.00000
    112     -10.2148      2.00000
    113     -10.2109      2.00000
    114     -10.1275      2.00000
    115     -10.0732      2.00000
    116     -10.0584      2.00000
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    120      -9.9067      2.00000
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    124      -9.7267      2.00000
    125      -9.7145      2.00000
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    128      -9.6004      2.00000
    129      -9.6000      2.00000
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    138      -9.1538      2.00000
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    150      -8.5583      2.00000
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    182      -6.9388      2.00000
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    200      -6.0443      2.00000
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    202      -5.9399      2.00000
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    204      -5.8748      2.00000
    205      -5.7968      2.00000
    206      -5.7470      2.00000
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    208      -5.6540      2.00000
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    210      -5.5764      2.00000
    211      -5.4714      2.00000
    212      -5.4413      2.00000
    213      -5.4131      2.00000
    214      -5.3141      2.00000
    215      -5.2909      2.00000
    216      -5.2323      2.00000
    217      -5.1728      2.00000
    218      -5.1371      2.00000
    219      -5.0976      2.00000
    220      -5.0177      2.00000
    221      -4.9727      2.00000
    222      -4.9616      2.00000
    223      -4.8403      2.00000
    224      -4.8165      2.00000
    225      -4.6882      2.00000
    226      -4.6668      2.00000
    227      -4.5907      2.00000
    228      -4.5037      2.00000
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    231      -4.3008      2.00000
    232      -4.2342      2.00000
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    235      -3.9469      2.00000
    236      -3.9026      2.00000
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    238      -3.7968      2.00000
    239      -3.7480      1.92936
    240      -3.7295      1.38048
    241      -3.6971      0.07270
    242      -3.4690      0.00000
    243      -3.3091      0.00000
    244      -3.1546      0.00000
    245      -3.0201      0.00000
    246      -2.8931      0.00000
    247      -2.7725      0.00000
    248      -2.7157      0.00000
    249      -2.4715      0.00000
    250      -2.4234      0.00000
    251      -2.3080      0.00000
    252      -2.2426      0.00000
    253      -2.1502      0.00000
    254      -2.0888      0.00000
    255      -1.9995      0.00000
    256      -1.9887      0.00000
    257      -1.8181      0.00000
    258      -1.7952      0.00000
    259      -1.6656      0.00000
    260      -1.6114      0.00000
    261      -1.4937      0.00000
    262      -1.4715      0.00000
    263      -1.4383      0.00000
    264      -1.3516      0.00000
    265      -1.3115      0.00000
    266      -1.2168      0.00000
    267      -1.1924      0.00000
    268      -1.1368      0.00000
    269      -1.0893      0.00000
    270      -1.0464      0.00000
    271      -0.9891      0.00000
    272      -0.9739      0.00000
    273      -0.8953      0.00000
    274      -0.8436      0.00000
    275      -0.8193      0.00000
    276      -0.7467      0.00000
    277      -0.6740      0.00000
    278      -0.5975      0.00000
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    280      -0.4901      0.00000
    281      -0.4483      0.00000
    282      -0.4020      0.00000
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    284      -0.2993      0.00000
    285      -0.2228      0.00000
    286      -0.1504      0.00000
    287      -0.0747      0.00000
    288      -0.0020      0.00000
    289       0.0091      0.00000
    290       0.0747      0.00000
    291       0.1144      0.00000
    292       0.1475      0.00000
    293       0.2229      0.00000
    294       0.2328      0.00000
    295       0.2964      0.00000
    296       0.3730      0.00000
    297       0.3910      0.00000
    298       0.4251      0.00000
    299       0.4455      0.00000
    300       0.5027      0.00000
    301       0.5221      0.00000
    302       0.5944      0.00000
    303       0.6708      0.00000
    304       0.7320      0.00000
    305       0.7433      0.00000
    306       0.7733      0.00000
    307       0.8198      0.00000
    308       0.8922      0.00000
    309       0.9123      0.00000
    310       0.9385      0.00000
    311       0.9687      0.00000
    312       0.9920      0.00000
    313       1.0411      0.00000
    314       1.0605      0.00000
    315       1.1176      0.00000
    316       1.1901      0.00000

 k-point     8 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.0027      2.00000
      2     -24.8160      2.00000
      3     -24.7604      2.00000
      4     -24.7196      2.00000
      5     -24.3596      2.00000
      6     -24.2457      2.00000
      7     -24.0921      2.00000
      8     -23.9500      2.00000
      9     -23.7907      2.00000
     10     -23.6454      2.00000
     11     -23.4969      2.00000
     12     -23.3479      2.00000
     13     -23.1987      2.00000
     14     -23.0502      2.00000
     15     -22.9013      2.00000
     16     -22.7523      2.00000
     17     -22.6034      2.00000
     18     -22.4545      2.00000
     19     -22.3055      2.00000
     20     -22.1565      2.00000
     21     -22.0076      2.00000
     22     -21.8586      2.00000
     23     -21.7097      2.00000
     24     -21.5607      2.00000
     25     -21.4118      2.00000
     26     -21.2629      2.00000
     27     -21.1140      2.00000
     28     -20.9650      2.00000
     29     -20.8161      2.00000
     30     -20.6672      2.00000
     31     -20.5183      2.00000
     32     -20.3693      2.00000
     33     -20.2205      2.00000
     34     -20.0714      2.00000
     35     -19.9221      2.00000
     36     -19.7735      2.00000
     37     -19.6252      2.00000
     38     -19.4740      2.00000
     39     -19.3245      2.00000
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    306       0.7351      0.00000
    307       0.7948      0.00000
    308       0.8267      0.00000
    309       0.8841      0.00000
    310       0.8940      0.00000
    311       0.9756      0.00000
    312       1.0330      0.00000
    313       1.0553      0.00000
    314       1.1245      0.00000
    315       1.1324      0.00000
    316       1.1819      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
 10.464  13.921   0.000  -0.002   0.002  -0.000   0.011  -0.008
 13.921  18.519   0.000  -0.003   0.003  -0.000   0.015  -0.011
  0.000   0.000  -4.544   0.000   0.000   8.888  -0.000  -0.000
 -0.002  -0.003   0.000  -4.570   0.014  -0.000   8.928  -0.022
  0.002   0.003   0.000   0.014  -4.551  -0.000  -0.022   8.897
 -0.000  -0.000   8.888  -0.000  -0.000 -19.532   0.000   0.000
  0.011   0.015  -0.000   8.928  -0.022   0.000 -19.593   0.032
 -0.008  -0.011  -0.000  -0.022   8.897   0.000   0.032 -19.545
 total augmentation occupancy for first ion, spin component:           1
  8.614  -3.872   0.000  -1.044   0.567   0.000  -0.195   0.104
 -3.872   1.860   0.000   0.641  -0.357   0.000   0.118  -0.063
  0.000   0.000   1.206   0.000   0.000   0.073   0.000   0.000
 -1.044   0.641   0.000   2.070  -0.457   0.000   0.209  -0.072
  0.567  -0.357   0.000  -0.457   1.468   0.000  -0.072   0.111
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.195   0.118   0.000   0.209  -0.072   0.000   0.024  -0.010
  0.104  -0.063   0.000  -0.072   0.111   0.000  -0.010   0.010


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


    CHARGE:  cpu time     11.9592: real time     12.0356
    FORLOC:  cpu time      1.1007: real time      1.1054
    FORNL :  cpu time    140.9085: real time    142.0760
    STRESS:  cpu time    725.7999: real time    732.0827
    FORCOR:  cpu time      2.3406: real time      2.3583
    FORHAR:  cpu time      1.5037: real time      1.5124
    MIXING:  cpu time      0.2529: real time      0.2758
    OFIELD:  cpu time      0.0001: real time      0.0001

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -9.48912

 E6    (eV) :    -7.0988
 E8    (eV) :    -2.3903
 % E8        : 25.19
    FORVDW:  cpu time      1.9145: real time      1.9233

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   272.82700   272.82700   272.82700
  Ewald  803873.93258801268.69958************    -0.00000    -0.00000 -6075.62829
  Hartree810140.43898809628.97359************     0.00000    -0.00000 -1775.18616
  E(xc)   -1863.66776 -1878.10599 -1823.93242    -0.00000    -0.00000   -29.20252
  Local  ************************************    -0.00000     0.00000  7165.91630
  n-local  -723.22136  -665.78894  -868.55293    -0.50560    -0.17942   106.37826
  augment    27.34509    27.75668    26.03781     0.00000    -0.00000     0.94230
  Kinetic  8083.81180  8394.11739  7261.42120     2.16128     0.83474   602.46763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -11.75174   -11.86942   -10.46232    -0.00000    -0.00000    -0.62032
  -------------------------------------------------------------------------------------
  Total       1.78228    -0.38118     8.68891     0.00000     0.00000    -4.93280
  in kB       0.75948    -0.16243     3.70259     0.00000     0.00000    -2.10201
  external pressure =        1.43 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     3759.85
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094  0.000000000  0.058120757
     0.000000000  4.756604528  0.000000000     0.000000000  0.210234001  0.000000000
   -45.941421578  0.000000000 86.958021994     0.000000000  0.000000000  0.011499802

  length of vectors
     9.089992317  4.756604528 98.347912056     0.124420510  0.210234001  0.011499802


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.557E+02 0.139E-12 -.190E+04   -.587E+02 0.528E-16 0.190E+04   0.243E+01 -.269E-18 -.334E+01   -.296E-04 -.108E-13 0.106E-03
   0.625E+02 -.551E-13 0.102E+04   -.653E+02 -.414E-14 -.101E+04   0.300E+01 0.313E-20 -.563E+01   -.184E-04 -.230E-13 -.576E-02
   0.626E+02 0.462E-12 0.774E+03   -.654E+02 0.777E-15 -.768E+03   0.300E+01 0.267E-20 -.563E+01   -.386E-05 -.838E-14 -.518E-02
   0.626E+02 0.772E-13 0.855E+03   -.655E+02 -.252E-15 -.849E+03   0.300E+01 0.170E-20 -.563E+01   -.221E-04 -.151E-13 -.536E-02
   0.626E+02 0.340E-11 0.613E+03   -.654E+02 -.199E-14 -.607E+03   0.300E+01 -.209E-20 -.563E+01   0.864E-05 -.370E-14 -.481E-02
   0.594E+02 0.542E-14 -.165E+04   -.622E+02 -.469E-14 0.165E+04   0.298E+01 0.263E-19 -.557E+01   -.500E-04 -.147E-13 -.868E-03
   0.626E+02 0.596E-13 0.693E+03   -.654E+02 -.211E-15 -.687E+03   0.300E+01 0.239E-21 -.563E+01   0.376E-05 -.597E-15 -.499E-02
   0.626E+02 0.429E-12 0.451E+03   -.654E+02 -.854E-14 -.445E+03   0.300E+01 -.137E-20 -.563E+01   -.134E-06 -.722E-14 -.446E-02
   0.625E+02 0.767E-13 -.116E+04   -.654E+02 -.218E-14 0.117E+04   0.300E+01 -.115E-20 -.563E+01   -.259E-04 -.596E-14 -.220E-02
   0.626E+02 -.865E-14 0.532E+03   -.654E+02 -.613E-14 -.526E+03   0.300E+01 0.225E-20 -.563E+01   0.127E-04 -.162E-13 -.463E-02
   0.626E+02 0.110E-11 0.290E+03   -.654E+02 -.774E-14 -.284E+03   0.300E+01 -.932E-21 -.563E+01   -.114E-04 -.133E-13 -.423E-02
   0.626E+02 -.590E-13 0.371E+03   -.654E+02 -.808E-14 -.365E+03   0.300E+01 0.222E-20 -.563E+01   -.767E-05 -.480E-14 -.432E-02
   0.626E+02 0.674E-12 0.128E+03   -.654E+02 0.939E-15 -.123E+03   0.300E+01 0.320E-20 -.563E+01   -.849E-05 -.271E-14 -.419E-02
   0.629E+02 0.488E-13 -.148E+04   -.657E+02 -.567E-14 0.149E+04   0.297E+01 0.516E-21 -.557E+01   0.115E-04 -.138E-13 -.819E-03
   0.626E+02 0.581E-13 -.920E+03   -.654E+02 -.566E-14 0.926E+03   0.300E+01 0.267E-20 -.563E+01   -.214E-04 -.305E-16 -.370E-02
   0.627E+02 0.154E-12 -.124E+04   -.655E+02 0.655E-15 0.125E+04   0.300E+01 0.219E-20 -.563E+01   -.561E-05 0.237E-13 -.170E-02
   0.626E+02 0.238E-12 -.328E+02   -.654E+02 -.303E-15 0.386E+02   0.300E+01 -.162E-20 -.563E+01   -.135E-04 -.139E-13 -.425E-02
   0.626E+02 0.210E-13 0.478E+02   -.654E+02 0.169E-14 -.420E+02   0.300E+01 0.189E-20 -.563E+01   -.888E-05 0.258E-14 -.421E-02
   0.626E+02 0.287E-12 -.194E+03   -.654E+02 -.572E-14 0.200E+03   0.300E+01 0.302E-20 -.563E+01   -.184E-04 -.251E-14 -.435E-02
   0.626E+02 -.107E-12 -.114E+03   -.654E+02 -.415E-14 0.119E+03   0.300E+01 0.185E-20 -.563E+01   -.112E-04 0.101E-14 -.430E-02
   0.626E+02 -.250E-12 -.356E+03   -.654E+02 -.455E-14 0.361E+03   0.300E+01 0.317E-20 -.563E+01   -.151E-04 -.104E-13 -.449E-02
   0.627E+02 0.718E-12 -.132E+04   -.656E+02 0.888E-18 0.133E+04   0.300E+01 -.291E-20 -.563E+01   -.954E-05 -.918E-15 -.130E-02
   0.626E+02 -.127E-12 -.108E+04   -.654E+02 -.764E-14 0.109E+04   0.300E+01 0.166E-20 -.563E+01   -.235E-04 0.102E-14 -.274E-02
   0.626E+02 -.235E-13 -.275E+03   -.654E+02 -.547E-14 0.281E+03   0.300E+01 0.208E-20 -.563E+01   -.192E-04 0.495E-15 -.442E-02
   0.626E+02 -.549E-12 -.517E+03   -.654E+02 -.203E-14 0.523E+03   0.300E+01 0.552E-21 -.563E+01   -.192E-04 -.744E-14 -.460E-02
   0.626E+02 -.205E-14 -.840E+03   -.654E+02 -.242E-14 0.845E+03   0.300E+01 0.243E-20 -.563E+01   -.218E-04 -.796E-14 -.408E-02
   0.626E+02 -.760E-13 -.598E+03   -.654E+02 0.417E-15 0.603E+03   0.300E+01 0.285E-20 -.563E+01   -.168E-04 -.707E-14 -.460E-02
   0.626E+02 -.117E-12 -.436E+03   -.654E+02 -.374E-14 0.442E+03   0.300E+01 0.235E-20 -.563E+01   -.258E-04 -.132E-13 -.455E-02
   0.626E+02 0.293E-11 -.678E+03   -.654E+02 -.161E-14 0.684E+03   0.300E+01 -.256E-20 -.563E+01   -.223E-04 -.880E-14 -.452E-02
   0.626E+02 -.146E-13 0.209E+03   -.654E+02 -.842E-15 -.203E+03   0.300E+01 0.299E-20 -.563E+01   -.113E-04 -.414E-14 -.419E-02
   0.626E+02 -.682E-13 -.759E+03   -.654E+02 -.108E-14 0.765E+03   0.300E+01 0.117E-21 -.563E+01   -.221E-04 0.114E-13 -.435E-02
   0.620E+02 -.341E-12 -.140E+04   -.649E+02 0.798E-15 0.141E+04   0.301E+01 -.205E-20 -.564E+01   -.311E-04 0.875E-15 -.992E-03
   0.648E+02 0.132E-12 0.142E+04   -.677E+02 0.329E-15 -.141E+04   0.303E+01 -.188E-18 -.566E+01   0.178E-04 -.136E-14 -.592E-02
   0.615E+02 0.113E-11 0.126E+04   -.644E+02 -.562E-15 -.125E+04   0.299E+01 0.986E-19 -.561E+01   0.999E-04 -.196E-13 -.633E-02
   0.638E+02 0.671E-12 0.159E+04   -.667E+02 -.320E-14 -.158E+04   0.257E+01 -.248E-18 -.537E+01   0.652E-03 -.139E-13 -.541E-02
   0.891E+02 0.342E-13 -.195E+04   -.914E+02 -.194E-14 0.196E+04   0.131E+01 0.191E-18 -.311E+01   -.215E-03 -.189E-13 0.149E-02
   0.639E+02 -.506E-13 0.134E+04   -.668E+02 0.113E-14 -.133E+04   0.304E+01 -.381E-18 -.565E+01   0.100E-04 -.974E-14 -.621E-02
   0.601E+02 -.184E-12 -.172E+04   -.630E+02 -.443E-14 0.173E+04   0.301E+01 0.115E-19 -.566E+01   -.382E-05 -.648E-15 -.956E-03
   0.629E+02 0.654E-13 0.110E+04   -.657E+02 -.554E-14 -.109E+04   0.301E+01 -.282E-21 -.564E+01   -.218E-04 -.181E-13 -.595E-02
   0.626E+02 0.112E-11 -.100E+04   -.655E+02 -.792E-14 0.101E+04   0.300E+01 -.961E-21 -.563E+01   -.166E-04 -.106E-13 -.325E-02
   0.537E+02 -.384E-13 0.150E+04   -.567E+02 0.226E-15 -.149E+04   0.292E+01 -.425E-18 -.532E+01   0.320E-03 -.215E-13 -.580E-02
   0.625E+02 -.698E-12 0.935E+03   -.654E+02 -.464E-14 -.929E+03   0.300E+01 -.548E-20 -.563E+01   -.248E-04 -.740E-14 -.556E-02
   0.484E+02 0.210E-12 0.169E+04   -.520E+02 -.546E-14 -.168E+04   0.276E+01 -.329E-18 -.525E+01   0.793E-03 -.558E-14 -.276E-02
   0.809E+02 0.142E-12 -.181E+04   -.831E+02 -.396E-14 0.182E+04   0.222E+01 -.898E-19 -.416E+01   -.522E-04 -.153E-13 -.757E-03
   0.642E+02 0.340E-12 -.157E+04   -.671E+02 -.664E-14 0.157E+04   0.300E+01 0.198E-23 -.559E+01   0.595E-04 0.659E-15 -.848E-03
   0.626E+02 -.156E-12 0.118E+04   -.655E+02 -.737E-14 -.117E+04   0.300E+01 0.602E-20 -.563E+01   -.180E-04 -.159E-13 -.606E-02
   0.824E+02 -.188E-12 0.165E+04   -.855E+02 -.692E-14 -.164E+04   0.257E+01 0.297E-17 -.563E+01   0.848E-03 -.106E-13 -.397E-02
   0.391E+02 0.274E-11 -.194E+04   -.420E+02 -.746E-15 0.194E+04   0.234E+01 0.213E-19 -.342E+01   0.243E-03 -.881E-14 0.834E-03
   0.153E+02 -.448E-13 -.291E+03   -.180E+02 0.686E-15 0.296E+03   0.282E+01 -.271E-21 -.532E+01   -.920E-05 0.643E-15 -.540E-03
   0.153E+02 0.269E-13 -.169E+03   -.180E+02 0.886E-15 0.175E+03   0.282E+01 0.147E-20 -.532E+01   0.433E-05 0.642E-16 -.114E-02
   0.153E+02 0.598E-14 -.814E+01   -.180E+02 0.794E-15 0.133E+02   0.282E+01 0.369E-21 -.532E+01   0.107E-05 0.121E-14 -.106E-02
   0.153E+02 -.191E-12 -.686E+02   -.180E+02 0.593E-15 0.738E+02   0.282E+01 0.537E-21 -.532E+01   0.212E-05 0.216E-14 -.111E-02
   0.153E+02 0.161E-12 -.351E+03   -.180E+02 0.836E-15 0.356E+03   0.282E+01 0.733E-21 -.532E+01   -.135E-04 0.438E-15 -.221E-03
   0.153E+02 0.956E-13 -.230E+03   -.180E+02 0.578E-15 0.235E+03   0.282E+01 0.915E-21 -.532E+01   -.578E-07 -.124E-14 -.936E-03
   0.153E+02 -.359E-13 0.274E+03   -.180E+02 0.944E-15 -.269E+03   0.282E+01 0.241E-20 -.532E+01   0.129E-05 -.237E-14 -.150E-02
   0.153E+02 0.120E-13 -.485E+02   -.180E+02 0.809E-15 0.537E+02   0.282E+01 -.770E-21 -.532E+01   0.346E-05 0.102E-14 -.110E-02
   0.153E+02 -.338E-12 -.109E+03   -.180E+02 0.911E-15 0.114E+03   0.282E+01 -.136E-20 -.532E+01   0.332E-05 -.212E-14 -.115E-02
   0.153E+02 -.332E-12 -.283E+02   -.180E+02 0.856E-15 0.335E+02   0.282E+01 -.751E-22 -.532E+01   0.219E-05 -.192E-14 -.108E-02
   0.149E+02 -.120E-13 -.448E+03   -.177E+02 0.638E-15 0.454E+03   0.282E+01 -.896E-20 -.531E+01   0.401E-04 0.216E-14 -.262E-03
   0.153E+02 -.359E-13 -.888E+02   -.180E+02 0.553E-15 0.940E+02   0.282E+01 0.471E-21 -.532E+01   0.288E-05 0.378E-15 -.113E-02
   0.153E+02 0.598E-14 -.149E+03   -.180E+02 0.776E-15 0.155E+03   0.282E+01 0.282E-21 -.532E+01   0.449E-05 -.129E-14 -.116E-02
   0.139E+02 0.574E-12 -.499E+03   -.163E+02 0.119E-15 0.504E+03   0.281E+01 0.619E-19 -.522E+01   0.405E-04 -.226E-14 0.465E-03
   0.143E+02 0.672E-13 0.408E+03   -.171E+02 0.499E-15 -.403E+03   0.283E+01 -.131E-19 -.534E+01   0.170E-03 0.633E-15 -.109E-02
   0.156E+02 -.359E-13 -.496E+03   -.180E+02 0.779E-16 0.501E+03   0.278E+01 -.568E-19 -.523E+01   -.533E-04 -.231E-14 0.273E-03
   0.153E+02 0.598E-14 -.129E+03   -.180E+02 0.101E-14 0.134E+03   0.282E+01 0.295E-21 -.532E+01   0.347E-05 -.142E-14 -.116E-02
   0.153E+02 0.141E-11 -.190E+03   -.180E+02 0.759E-15 0.195E+03   0.282E+01 -.117E-20 -.532E+01   0.367E-05 -.743E-15 -.110E-02
   0.148E+02 -.448E-14 0.377E+03   -.176E+02 0.775E-15 -.371E+03   0.281E+01 -.929E-19 -.532E+01   0.976E-04 -.133E-14 -.152E-02
   0.279E+02 -.777E-13 -.492E+03   -.304E+02 -.161E-15 0.497E+03   0.278E+01 0.324E-19 -.519E+01   -.150E-03 -.593E-14 0.728E-03
   0.153E+02 0.598E-14 0.120E+02   -.180E+02 -.210E-15 -.682E+01   0.282E+01 0.108E-20 -.532E+01   0.801E-06 -.602E-16 -.105E-02
   0.185E+02 0.403E-13 0.395E+03   -.214E+02 0.675E-15 -.389E+03   0.283E+01 0.594E-19 -.533E+01   0.123E-03 -.194E-14 -.132E-02
   0.153E+02 0.921E-12 0.214E+03   -.180E+02 0.993E-15 -.208E+03   0.282E+01 -.352E-21 -.532E+01   0.206E-05 -.196E-14 -.135E-02
   0.153E+02 0.231E-12 0.254E+03   -.180E+02 0.451E-15 -.249E+03   0.282E+01 0.464E-21 -.532E+01   0.148E-05 -.295E-14 -.146E-02
   0.153E+02 0.202E-13 0.234E+03   -.180E+02 0.939E-15 -.229E+03   0.282E+01 -.463E-21 -.532E+01   0.468E-05 -.417E-14 -.141E-02
   0.153E+02 -.202E-12 0.173E+03   -.180E+02 0.883E-15 -.168E+03   0.282E+01 0.604E-21 -.532E+01   0.121E-06 -.638E-15 -.124E-02
   0.135E+02 -.598E-14 -.432E+03   -.162E+02 0.320E-15 0.437E+03   0.282E+01 -.231E-20 -.531E+01   -.284E-05 0.462E-15 -.235E-03
   0.150E+02 -.896E-14 -.371E+03   -.177E+02 0.854E-15 0.376E+03   0.282E+01 0.480E-21 -.532E+01   -.216E-04 0.296E-14 -.178E-03
   0.154E+02 0.261E-14 0.315E+03   -.181E+02 0.811E-15 -.310E+03   0.282E+01 -.328E-20 -.532E+01   0.551E-05 -.976E-15 -.157E-02
   0.153E+02 0.164E-13 0.194E+03   -.180E+02 0.816E-15 -.188E+03   0.282E+01 -.885E-21 -.532E+01   0.272E-05 -.273E-14 -.130E-02
   0.153E+02 0.650E-12 0.133E+03   -.180E+02 0.677E-15 -.128E+03   0.282E+01 0.857E-22 -.532E+01   -.538E-05 0.136E-14 -.114E-02
   0.153E+02 0.627E-13 -.311E+03   -.180E+02 0.756E-15 0.316E+03   0.282E+01 0.442E-21 -.532E+01   -.138E-04 -.920E-15 -.400E-03
   0.159E+02 0.418E-13 -.412E+03   -.186E+02 0.778E-15 0.417E+03   0.282E+01 -.327E-20 -.531E+01   0.243E-04 0.397E-14 -.240E-03
   0.153E+02 0.538E-13 0.322E+02   -.180E+02 0.785E-15 -.270E+02   0.282E+01 -.793E-21 -.532E+01   -.749E-06 -.124E-14 -.105E-02
   0.268E+02 0.239E-13 -.480E+03   -.294E+02 0.792E-15 0.485E+03   0.277E+01 -.528E-19 -.524E+01   -.509E-04 -.117E-15 -.641E-04
   0.153E+02 -.223E-12 0.927E+02   -.180E+02 0.651E-15 -.875E+02   0.282E+01 0.716E-21 -.532E+01   -.292E-05 -.156E-14 -.107E-02
   0.151E+02 0.814E-13 0.294E+03   -.179E+02 0.908E-15 -.289E+03   0.282E+01 0.120E-20 -.532E+01   0.510E-05 -.188E-14 -.153E-02
   0.153E+02 0.275E-12 -.270E+03   -.180E+02 0.501E-15 0.276E+03   0.282E+01 0.923E-21 -.532E+01   -.422E-05 -.803E-15 -.680E-03
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 -----------------------------------------------------------------------------------------------
   0.593E+03 0.286E-10 -.109E+04   -.128E-12 -.630E-13 0.773E-11   -.570E+03 -.188E-16 0.111E+04   0.190E-02 0.241E-12 -.432E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -34.36889      0.00000     65.05350        -0.738573     -0.000000      1.166781
    -16.51698      0.00000     31.26338        -0.008900     -0.000000      0.070106
    -15.73214      2.37830     34.07922        -0.009020      0.000000      0.070221
    -12.96376      0.00000     33.14060        -0.009070      0.000000      0.070400
    -12.17892      2.37830     35.95645        -0.009151      0.000000      0.070478
    -26.06373      2.37830     62.23766        -0.024777     -0.000000      0.088856
    -18.50053      0.00000     35.01783        -0.009174      0.000000      0.070548
    -17.71569      2.37830     37.83368        -0.009120     -0.000000      0.070383
    -27.63341      2.37830     56.60597        -0.009242     -0.000000      0.070793
    -14.94730      0.00000     36.89506        -0.009102     -0.000000      0.070353
    -14.16246      2.37830     39.71091        -0.009122      0.000000      0.070378
    -20.48407      0.00000     38.77229        -0.009129      0.000000      0.070397
    -19.69923      2.37830     41.58814        -0.009128     -0.000000      0.070381
    -29.61696      2.37830     60.36043        -0.015614     -0.000000      0.084482
    -28.41825      0.00000     53.79013        -0.009063     -0.000000      0.070355
    -30.40180      0.00000     57.54459        -0.009283     -0.000000      0.070416
    -16.14601      2.37830     43.46537        -0.009128      0.000000      0.070371
    -22.46762      0.00000     42.52675        -0.009128     -0.000000      0.070377
    -21.68278      2.37830     45.34259        -0.009123      0.000000      0.070360
    -18.91439      0.00000     44.40398        -0.009128     -0.000000      0.070369
    -18.12955      2.37830     47.21982        -0.009121     -0.000000      0.070363
    -24.08019      2.37830     58.48320        -0.009340     -0.000000      0.070779
    -24.86503      0.00000     55.66736        -0.008918     -0.000000      0.070070
    -24.45116      0.00000     46.28121        -0.009120     -0.000000      0.070357
    -23.66632      2.37830     49.09705        -0.009116      0.000000      0.070371
    -25.64987      2.37830     52.85151        -0.009075     -0.000000      0.070372
    -26.43471      0.00000     50.03567        -0.009112      0.000000      0.070381
    -20.89794      0.00000     48.15844        -0.009119     -0.000000      0.070365
    -20.11310      2.37830     50.97428        -0.009106     -0.000000      0.070383
    -16.93085      0.00000     40.64952        -0.009125     -0.000000      0.070377
    -22.88148      0.00000     51.91290        -0.009084     -0.000000      0.070358
    -26.84857      0.00000     59.42181        -0.008741      0.000000      0.070023
    -11.76505      2.37830     26.57030        -0.039831     -0.000000      0.122234
     -8.21183      2.37830     28.44753        -0.016669      0.000000      0.082195
     -6.22828      2.37830     24.69307        -0.468483     -0.000000      0.967062
    -30.81566      0.00000     66.93073        -1.154990     -0.000000      2.253323
    -14.53343      0.00000     27.50892        -0.028615     -0.000000      0.087942
    -28.83212      0.00000     63.17627        -0.046753      0.000000      0.141741
    -13.74860      2.37830     30.32476        -0.008506      0.000000      0.068954
    -22.09664      2.37830     54.72874        -0.009055      0.000000      0.070304
     -8.99667      0.00000     25.63169        -0.232229      0.000000      0.447596
    -10.19537      2.37830     32.20199        -0.009578     -0.000000      0.071612
     -9.78151      2.37830     22.81584        -1.043052      0.000000      1.899113
    -31.60050      2.37830     64.11489        -0.125676      0.000000      0.348144
    -32.38534      0.00000     61.29904        -0.035368     -0.000000      0.108443
    -10.98021      0.00000     29.38615        -0.011115      0.000000      0.076268
    -12.54989      0.00000     23.75446        -0.637976     -0.000000      1.253744
    -28.04728      2.37830     65.99212        -0.691244     -0.000000      0.924161
    -25.37533      0.00000     56.63326        -0.060777     -0.000000     -0.193371
    -26.94501      0.00000     51.00157        -0.060394     -0.000000     -0.194155
    -22.97792      0.00000     43.49266        -0.060409     -0.000000     -0.194124
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    -26.16017      2.37830     53.81742        -0.060398     -0.000000     -0.194112
    -11.49052      0.00000     30.35205        -0.060009     -0.000000     -0.193364
    -19.42470      0.00000     45.36989        -0.060405     -0.000000     -0.194135
    -18.63986      2.37830     48.18573        -0.060395      0.000000     -0.194158
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    -29.34242      0.00000     64.14218        -0.093220     -0.000000     -0.132971
    -24.96146      0.00000     47.24711        -0.060398     -0.000000     -0.194150
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    -34.87919      0.00000     66.01941         0.211993     -0.000000     -0.524882
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    -20.62340      2.37830     51.94019        -0.060401      0.000000     -0.194148
     -6.73859      2.37830     25.65898        -0.111223     -0.000000     -0.236224
    -31.32597      0.00000     67.89664         0.138049     -0.000000     -0.607047
    -20.20954      2.37830     42.55404        -0.060411     -0.000000     -0.194121
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    -10.70568      2.37830     33.16790        -0.060172      0.000000     -0.194383
    -14.25890      2.37830     31.29067        -0.061017      0.000000     -0.193284
    -17.02728      0.00000     32.22928        -0.060494     -0.000000     -0.194709
    -16.24245      2.37830     35.04512        -0.060452     -0.000000     -0.194188
    -26.57404      2.37830     63.20356        -0.047284     -0.000000     -0.215571
    -27.35888      0.00000     60.38772        -0.063439     -0.000000     -0.186978
    -15.04374      0.00000     28.47482        -0.063456     -0.000000     -0.190948
    -13.47406      0.00000     34.10651        -0.060428     -0.000000     -0.194000
    -12.68922      2.37830     36.92235        -0.060391     -0.000000     -0.194145
    -28.14372      2.37830     57.57188        -0.059560      0.000000     -0.195403
    -32.89565      0.00000     62.26495        -0.060306     -0.000000     -0.191586
    -17.44115      0.00000     41.61543        -0.060415     -0.000000     -0.194117
    -32.11081      2.37830     65.08079         0.064709     -0.000000     -0.374202
    -18.22599      2.37830     38.79958        -0.060412     -0.000000     -0.194139
     -8.72213      2.37830     29.41344        -0.058752     -0.000000     -0.197507
    -22.60695      2.37830     55.69465        -0.060480     -0.000000     -0.194087
     -9.50697      0.00000     26.59759        -0.046017     -0.000000     -0.188482
    -15.45761      0.00000     37.86097        -0.060418     -0.000000     -0.194131
    -14.67277      2.37830     40.67681        -0.060414      0.000000     -0.194116
    -30.12726      2.37830     61.32633        -0.040754      0.000000     -0.227934
    -30.91210      0.00000     58.51049        -0.060836      0.000000     -0.193492
    -20.99437      0.00000     39.73820        -0.060409     -0.000000     -0.194126
    -23.39179      0.00000     52.87880        -0.060445     -0.000000     -0.194065
    -12.27535      2.37830     27.53621        -0.063337     -0.000000     -0.184657
    -19.01083      0.00000     35.98374        -0.060373     -0.000000     -0.194232
    -28.92856      0.00000     54.75603        -0.060389     -0.000000     -0.194132
    -31.84350      0.00000     60.27345         0.090010     -0.000000      0.092641
    -27.09158      2.37830     55.58038         0.069250      0.000000      0.123895
    -26.30674      0.00000     58.39622         0.070860     -0.000000      0.120666
    -23.53835      2.37830     57.45761         0.069620      0.000000      0.123406
    -29.07512      2.37830     59.33484         0.066633      0.000000      0.126189
    -28.29028      0.00000     62.15068         0.112537     -0.000000      0.042703
    -25.52190      2.37830     61.21207         0.076170      0.000000      0.115249
    -33.82705      0.00000     64.02791         0.576491     -0.000000     -0.589680
    -31.05867      2.37830     63.08930         0.028932     -0.000000      0.149101
    -29.85996      0.00000     56.51900         0.069660     -0.000000      0.123400
    -21.55481      2.37830     53.70315         0.069452     -0.000000      0.123780
    -15.60417      2.37830     42.43978         0.069495      0.000000      0.123679
    -25.10803      2.37830     51.82592         0.069467      0.000000      0.123720
    -15.19030      2.37830     33.05363         0.069799      0.000000      0.123807
    -17.95869      0.00000     33.99224         0.069504     -0.000000      0.124014
     -9.65354      2.37830     31.17640         0.068778     -0.000000      0.124952
    -12.42192      0.00000     32.11502         0.069195      0.000000      0.123800
    -13.20676      2.37830     29.29917         0.070825     -0.000000      0.121527
    -15.97514      0.00000     30.23779         0.071435     -0.000000      0.124187
    -14.40546      0.00000     35.86947         0.069527     -0.000000      0.123730
     -7.66999      2.37830     27.42194         0.075768     -0.000000      0.128834
    -11.22321      2.37830     25.54471         0.098274     -0.000000      0.055371
    -13.99160      0.00000     26.48333         0.101883     -0.000000      0.094304
     -5.68645      2.37830     23.66748         0.657472      0.000000     -0.823462
     -8.45483      0.00000     24.60610         0.285479     -0.000000     -0.332129
     -9.23967      2.37830     21.79025         1.073560     -0.000000     -1.791429
    -12.00805      0.00000     22.72887         0.815283     -0.000000     -1.133210
    -10.43837      0.00000     28.36056         0.064898     -0.000000      0.126074
    -11.63708      2.37830     34.93086         0.069391     -0.000000      0.123857
    -19.94223      0.00000     37.74670         0.069483     -0.000000      0.123740
    -17.17385      2.37830     36.80809         0.069524      0.000000      0.123750
    -27.87641      0.00000     52.76454         0.069441     -0.000000      0.123763
    -19.57126      2.37830     49.94869         0.069493      0.000000      0.123665
    -22.33965      0.00000     50.88731         0.069496      0.000000      0.123675
    -23.12448      2.37830     48.07146         0.069492      0.000000      0.123651
    -25.89287      0.00000     49.01008         0.069492     -0.000000      0.123654
    -17.58772      2.37830     46.19423         0.069485     -0.000000      0.123666
    -20.35610      0.00000     47.13285         0.069489     -0.000000      0.123657
    -21.14094      2.37830     44.31701         0.069484     -0.000000      0.123679
    -23.90932      0.00000     45.25562         0.069482      0.000000      0.123675
    -30.27383      0.00000     65.90514         0.985497     -0.000000     -1.606035
    -18.37256      0.00000     43.37839         0.069492     -0.000000      0.123675
    -19.15739      2.37830     40.56255         0.069500     -0.000000      0.123689
    -21.92578      0.00000     41.50116         0.069495     -0.000000      0.123685
    -13.62063      2.37830     38.68532         0.069497     -0.000000      0.123707
    -16.38901      0.00000     39.62393         0.069509      0.000000      0.123693
    -24.32319      0.00000     54.64177         0.069504      0.000000      0.123654
    -27.50544      2.37830     64.96653         0.470181      0.000000     -0.362848
 -----------------------------------------------------------------------------------
    total drift:                               22.488066      0.000000     11.881542


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -962.02400524 eV

  energy  without entropy=     -962.00549841  energy(sigma->0) =     -962.01475183
 


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


    POTLOK:  cpu time      1.6284: real time      1.6378


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


 writing wavefunctions
     LOOP+:  cpu time  69554.6837: real time  70126.8417
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1213546. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     232533. kBytes
   fftplans  :     105581. kBytes
   grid      :     186379. kBytes
   one-center:        110. kBytes
   wavefun   :     658943. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    69741.906
                            User time (sec):    69113.682
                          System time (sec):      628.226
                         Elapsed time (sec):    70316.950
  
                   Maximum memory used (kb):     1997004.
                   Average memory used (kb):          N/A
  
                          Minor page faults:     88355709
                          Major page faults:          122
                 Voluntary context switches:         1408
